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  • 1980-1984  (363)
  • 1983  (363)
  • Engineering  (281)
  • Biochemistry  (82)
  • Nuclear reactions
  • 1
    Electronic Resource
    Electronic Resource
    Adrenoleukodystrophy-cerebello-brainstem dominant case (1983)
    Springer
    Acta neuropathologica 60 (1983), S. 149-152 
    Details
    ISSN: 1432-0533
    Keywords: Adrenoleukodystrophy ; Cerebello-brainstem involvement ; Electron microscopy ; Biochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A case of adrenoleukodystrophy was studied morphologically and biochemically. The patient was a 28-year-old man with no family history of adrenoleukodystrophy. His neurologic symptoms were cerebellar ataxia, spastic paraplegia, pseudo-bulbar palsy, and a minimal visual disturbance, with neither adrenal nor hypogonadal symptoms. The morphological and biochemical findings in this case are identical with those in typical adrenoleukodystrophy, but the topographical distribution of the lesions is distinctly different. The changes selectively affect the white matter in the cerebellum and brain stem in contrast to minimal involvement of the occipital white matter.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00685361
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  • 2
    Electronic Resource
    Electronic Resource
    Chemical analysis of the wall of the yeast form of Taphrina deformans (1983)
    Springer
    Archives of microbiology 135 (1983), S. 141-146 
    Details
    ISSN: 1432-072X
    Keywords: Biochemistry ; Chimiotaxonomy ; Fungus wall ; Taphrina deformans
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology
    Notes: Abstract Glucose is the main component of the cell wall of the yeast form of Taphrina deformans. On the other hand the glucosamine content is very low (less than 1%). Other sugars are mannose, galactose and rhamnose; their content depends on the age of the cultures. The protein content is less than 5% and lipids less than 2%. Most of the isolated cell wall is alkalisoluble: the insoluble fraction is less than 8% of the total wall. Three polysaccharides have been detected: an α-glucan containing mostly α(1→3) and perhaps a few α(1→4) glycosidic linkages, a β-glucan containing β(1→3) and β(1→6) linkages, and a heteropolysaccharide fraction containing mannose, galactose and rhamnose. Chitin, if present, forms no more than 2‰ of the total wall. The biochemical characteristics of the cell wall of the yeast form of T. deformans distinguish it from that of filamentous Ascomycetes and Basidiomycetes and also of most of the yeasts. It is with the Schizosaccharomyces wall that they have the most features in common.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00408024
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  • 3
    Electronic Resource
    Electronic Resource
    Relationships of marathon running to physiological, anthropometric and training indices (1983)
    Springer
    European journal of applied physiology 51 (1983), S. 281-293 
    Details
    ISSN: 1439-6327
    Keywords: Marathon running ; Training ; Anthropometry ; Biochemistry ; Performance prediction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary This study was aimed at investigating the relationships between marathon performance time (MPT) and a set of variables wider in scope than that used to date in similar studies. Sixteen marathon runners of varying abilities were examined for the following variables prior to the start of a marathon race: age, weight (wt); height (ht); triceps, abdominal and subscapular (SSF) skinfolds; % fat; rectal temperature; average weekly training distance over the preceding 2–3 months and over the preceding year (ATD); hematocrit; creatine phosphokinase (CPK); aldosterone and cortisol. MPT's ranged between 2; 15:21 and 4; 54:31 h. The coefficients of the simple linear correlations with MPT were: age, 0.70; wt·ht−2, 0.57; SSF, 0.67; % fat, 0.61; ATD, −0,64; CPK, 0.52 and cortisol, −0.41. In order of relative strength, CPK, age, ATD, SSF and cortisol were found by a multiple linear regression analysis to be the best predictors of MPT (R=0.99; p〈0.0001) — explaning 98% of its observed variance. The diversified approach may be supported by the high R value obtained. However, the significance of additional factors in determining MPT is expected and cannot be excluded.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00455191
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  • 4
    Electronic Resource
    Electronic Resource
    A frontal method based solution of the quasi-three-dimensional finite element model for interconnected aquifer systems. Steady and unsteady equations, with the E.N.S. method for fluid mass balance evaluation (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 445-479 
    Details
    ISSN: 0271-2091
    Keywords: Finite Element ; Quasi-three-dimensional ; Interconnected Aquifer Systmes ; Fluid Mass Balance ; Iterated Frontal Method ; Predictor-Corrector Method ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The quasi-three-dimensional equations controlling the groundwater flow in heterogeneous and interconnected aquifer systems are discretized by finite elements, considering also the aquifer branching. A new method for fluid mass balance evaluation based on the equivalent nodal source (E.N.S.) concept allows one to express the balance in conservative terms, and interpret finite element equations as nodal balance equations. The solution of the system is based on the frontal method. Use of substructures limits the frontal increase in correspondence to the aquifer branching. In the steady state, the frontal method is integrated with an iterative solution technique to eliminate the frontal increase caused by the presence of aquitards. It converges very rapidly, using a forcing technique with an automatic parameter definition. In the unsteady case the same scope is achieved using a predictor-corrector procedure which employs the Crank-Nicolson method in the corrector phase.This very stable procedure permits use of fairly long time-steps and concerns the case of source terms depending on piezometry (problem of interaction between water table and river). This method has been tested with several fairly complex cases.
    Additional Material: 21 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030503
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  • 5
    Electronic Resource
    Electronic Resource
    A modified dodge algorithm for the parabolized Navier-Stokes equations and compressible duct flows (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 493-506 
    Details
    ISSN: 0271-2091
    Keywords: Modified ; Dodge ; Algorithm ; Parabolized ; Navier-Stokes ; Computational Fluid Dynamics ; Low Speed Flow ; Channel Flow ; Zebra Algorithm ; Mass Balancing ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A revised version of Dodge's split-velocity method for numerical calculation of compressible duct flow has been developed. The revision incorporates balancing of mass flow rates on each marching step in order to maintain front-to-back continuity during the calculation. The (chequerboard) zebra algorithm is applied to solution of the three-dimensional continuity equation in conservative form. A second-order A-stable linear multistep method is employed in effecting a marching solution of the parabolized momentum equations. A chequerboard iteration is ued to solve the resulting implicit non-linear systems of finite-difference equations which govern stepwise transition. Qualitive agreement with analytical predictions and experimental results has been obtained for some flows with well-known solutions.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030505
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  • 6
    Electronic Resource
    Electronic Resource
    Incompressible flow in a rapidly rotating cylinder with a source/sink distribution in the lateral wall and a free inner boundary (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 529-542 
    Details
    ISSN: 0271-2091
    Keywords: Strongly Rotating ; Incompressible ; Free-surface ; Finite-difference ; Coriolis ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The flow of an incompressible fluid in a rapidly rotating right circular cylinder is considered. A source/sink mass distribution at the lateral wall, which is azimuthally uniform and symmetric across the midplane, causes a deviation from wheel flow. The container is only partially full and the inner free surface is allowed to deviate slightly from the vertical. A finite-difference solution of the full axisymmetric, non-linear governing equations was used to obtain the flow field. A special implicit technique for the Coriolis terms which maintains geostrophy was developed and is described. The results obtained for a low Rossby number flow compare quite favourably with the linearized solution. Results are also presented for a case wherein the non-linear terms are important.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030602
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  • 7
    Electronic Resource
    Electronic Resource
    Fractional step algorithm for estuarine mass transport (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 567-581 
    Details
    ISSN: 0271-2091
    Keywords: Advection ; Convection ; Estuary ; Fractional ; Step ; Diffusion ; Dispersion ; Moving ; Co-ordinates Transport ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A successful and economical fractional step algorithm for the convection-dispersion-reaction equation is described. Exact solutions are adopted for the reaction and convection steps, the latter by the introduction of a moving co-ordinate system. The dispersion step uses an optimized finite difference algorithm which specifically accommodates the grid non-uniformity. The excellent performance of the algorithm is confirmed by numerical experiments together with computations of the Fourier response and integrated square error characteristics.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030604
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  • 8
    Electronic Resource
    Electronic Resource
    Application of a high accuracy finite difference technique to steady, free surface flow problems (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 583-590 
    Details
    ISSN: 0271-2091
    Keywords: QUICK ; Finite Difference ; Free Surface Flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The spatially third-order accurate QUICK finite difference technique is applied to the solution of the depth-integrated equations of motion for steady, subcritical, free surface flow in a wide, shallow, rectangular channel with and without an abrupt expansion. The conservative, control-volume discretization of the equations of motion and the use of QUICK in approximating required cell and cell face average quantities is discussed. Results presented show that it is possible to obtain stable solutions for advective free surface flows without resorting to implicit numerical smoothing.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030605
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  • 9
    Electronic Resource
    Electronic Resource
    Numerically induced oscillations in finite element approximations to the shallow water equations (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 591-604 
    Details
    ISSN: 0271-2091
    Keywords: Shallow Water Equations ; Finite Element Method ; Wave Equation ; Numerical Noise ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Numerical noise has been a problem with finite element solutions to the shallow water equations. Two methods used to reduce the noise level are evaluated, and these results are compared with published results for equal-order interpolations. The two methods are mixed-interpolation (quadratic interpolation for velocity and linear interpolation for sea level) and a spectral form of the wave equation. Whereas mixed interpolation removes the troublesome sea level mode, it can still have considerable noise in velocity. The spectral wave equation is efficient and does not contain the spurious eigenmodes which contribute to high noise levels.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030606
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  • 10
    Electronic Resource
    Electronic Resource
    A stream function finite element solution for two-dimensional natural convection with accurate representation of nusselt number variations near a corner (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 605-622 
    Details
    ISSN: 0271-2091
    Keywords: Natural ; Convection ; Stream ; Function ; Finite ; Element ; Formulation ; C1 ; Continuity ; Truncated ; Quintic ; Restricted Variational Principle ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A finite element stream function formulation is presented for the solution to the two-dimensional double-glazing problem. Laminar flow with constant properties is considered and the Boussinesq approximation used. A restricted variational principle is used, in conjunction with a triangular finite element of C1 continuity, to discretize the two coupled governing partial differential equations (4th order in stream function and second order in temperature). The resulting non-linear system of equations is solved in a segregated (decoupled) manner by the Newton-Raphson linearizing technique.Results are produced for the standard test case of an upright square cavity. These are for Rayleigh numbers in the range 103-105, with a Prandtl number of 0.71. Comparisons are made with benchmark results presented at the 1981 International Comparison study in Venice. In the discussion of results, emphasis is placed on the variation of local Nusselt number along the isothermal walls, particularly near the corner. This reveals a noticeable source of error in the evaluation of the maximum Nusselt number by lower order discretization methods.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030607
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  • 11
    Electronic Resource
    Electronic Resource
    Ground states of molecules. 56. See Part 55 in this series: M. J. S. D. Dewar and S. Olivella, J. Am. Chem. Soc., 101, 4958 (1979).MNDO calculations for molecules containing sulfur (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 84-103 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MNDO has been extended to sulfur, but without inclusion of 3d AOs. Calculations are reported for heats of formation, geometries, dipole moments, and ionization energies of a variety of sulfur-containing molecules. The average discrepancy between calculated and observed heats of formation is larger than for compounds of other elements, a difference probably due, at least partly, to the lower accuracy of the thermochemical data for sulfur compounds. The calculated dipole moments agree well with experiment as do the calculated ionization energies, except for those corresponding to ionization from sulfur “lone-pair” orbitals which are too high by ca. 1 eV, probably as a result of the neglect in NDDO of interactions between inner and valence shell orbitals. As in the case of other third-period elements, the calculated heats of formation of compounds of sulfur in its higher valence states (SIV, SVI) were too positive by large amounts, due presumably to the neglect of 3d AOs.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040113
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  • 12
    Electronic Resource
    Electronic Resource
    Electronic structure of UH, UF, and their ions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 127-135 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A relativistic effective core potential (REP) has been generated for the uranium atom and used in self-consistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-Fock wavefunctions. The electronic bonding of these molecules is found to be similar to that of comparable alkaline-earth hydrides and fluorides. The uranium 6p, 6d, and 5f orbitals retain their atomic character but the orbitals extend into the bonding region and are distorted by overlap repulsion and electrostatic effects. Nonetheless, the atomic energetic coupling determines that low energy states will have the maximum spin multiplicity and maximum orbital angular momentum projection consonant with the charge-transfer bonding.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040202
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  • 13
    Electronic Resource
    Electronic Resource
    Digital emulation of analog computer techniques for the solution of kinetic systems (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 58-67 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A low-cost microcomputer and package of assembly language routines has been developed to emulate the structure and performance of a large analog computer. The advantages of the analog computer, as implemented in this scheme, include (1) a significant reduction in the programming effort involved in modeling complex dynamic systems and (2) the control of the simulation and model parameters in a completely interactive and flexible manner. The symbolic nomenclature and schematic representations involving devices, such as integrators, comparators, multipliers, and function generators, offers a powerful alternative to the more conventional numerical methods, that is, to provide very simply the solutions to large systems of differential equations. This approach invariably leads the user to a more thorough understanding of the dynamic character of the system. The technique is illustrated using a chemical kinetics example involving the simulation of laser-induced fluorescence. The results of this work have provided an assessment of a systematic error that occurs when using induced resonance fluorescence to measure OH concentrations in the troposphere of the earth.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040110
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  • 14
    Electronic Resource
    Electronic Resource
    A fast algorithm for calculation of the distance matrix of a molecule (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 110-113 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A rapid method is described for calculating the number of bonds on the shortest path between each two pairs of atoms of a molecule.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040115
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  • 15
    Electronic Resource
    Electronic Resource
    Comparison of RHF, NDDO, and MOM molecular one-electron expectation values calculated using weighted and unweighted STO-NG (ω) basis functions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 48-52 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The effect of basis functions on molecular one-electron property expectation values calculated by approximate methods is examined using weighted and unweighted least-squares Gaussian-type orbital function expansions of Slater-type orbital functions.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040108
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  • 16
    Electronic Resource
    Electronic Resource
    Symmetry properties of chemical graphs. V. Internal rotation in XY⋅3XY⋅2XY3 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 73-83 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Structures XY⋅3XY⋅2XY3 of symmetry C2v (of which propane is an example) are examined and the rearrangement due to the internal rotation of the end groups XY3 studied. The isomerization graph is constructed, various forms of which are displayed and the symmetry of which has been determined. The order of the group is 72. There are nine prime (irreducible) representations (4A + E + 4G) with the following partitioning of the elements into classes: 1, 42, 62, 9, 122, 18. When the mechanism for rearrangement is generalized to include enantiomers, a duplex graph is produced with the order of the group 144 which is isomorphic to the group S2(S3,S2) (generalized wreath product of the symmetric group S2 and S3). The corresponding graph has been constructed and displayed in one of more symmetrical forms. Isomorphism of groups of order 144 is discussed and a procedure is outlined in which correspondence between distinctive combinatorial objects is established by inducing permutations of m elements from available permutations of n elements. The scheme is based on selection of suitable graph invariants in one system and their labeling as m objects which form the basis for representation of the symmetry for the other system.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040112
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  • 17
    Electronic Resource
    Electronic Resource
    A study by molecular mechanics of the geometric isomers of benzene hexachloride, benzene tetrachloride, and naphthalene tetrachloride (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 114-122 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The MM2 molecular mechanics force field, as modified for halogens, is able to predict the structures, dipole moments, and energies of the isomers of benzene hexachloride. For benzene tetrachloride and naphthalene tetrachloride the field exaggerates the stability of conformers with axial chlorine, but gives satisfactory results if the field is modified to allow for interaction between electronegative substituents and the π electrons.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040116
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  • 18
    Electronic Resource
    Electronic Resource
    Announcement (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 124-124 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040118
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  • 19
    Electronic Resource
    Electronic Resource
    Energetics of the neighbor exclusion model of intercalation (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 333-336 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The nearest-neighbor exclusion model for intercalation was studied using an energetical approach. It was shown that creation of the intercalation site in the exclusion model corresponds to the same energetical destabilization of the structure as in the standard model of intercalation. The stability of the intercalation complex formed in the case of the exclusion model is lower by 68 kcal/mol as compared with the standard model, but geometrical structures of both complexes are very similar. The electrostatic molecular potential method was also used to further characterize the intercalation site formed within both models of intercalation.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040307
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  • 20
    Electronic Resource
    Electronic Resource
    Gaussian basis sets for the fourth-row main group elements, In-Xe (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 181-186 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I2 and TeO2.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040210
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  • 21
    Electronic Resource
    Electronic Resource
    Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 241-251 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: STO-3G minimal basis sets for first- and second-row transition metals have been formulated and applied to the calculation of equilibrium geometries for a variety of inorganic systems, metal carbonyls, and organometallic compounds. While the overall level of agreement with experiment is not as good as that previously noted for main-group compounds, most trends and many subtle features in geometries are reproduced.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040215
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  • 22
    Electronic Resource
    Electronic Resource
    Masthead (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040301
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  • 23
    Electronic Resource
    Electronic Resource
    A technique for determining the symmetry properties of molecular graphs (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 267-275 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A procedure has been devised to determine the automorphism partition and the automorphism group for nondirected graphs. The general approach is to reveal the permutational symmetry by means of its systematic destruction. Symmetry decomposition pathways are created by numerically weighting specific series of vertices. Each pathway leads to a discrete ordered vector. Each pair of pathways that match reveals an element of the automorphism group. Results are presented for two molecular graphs. Further potential applications of this approach to problems of isomorphism, canonical labeling, and structural indexing are discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040218
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    Orbital photography (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 276-282 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A scheme is presented that enables photographic representation of the (two-dimensional) surfaces of (three-dimensional) molecular orbitals and electron density functions. The algorithm has been implemented by a program which is completely general and computationally efficient.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040219
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  • 25
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    Theoretical conformational analysis of the Gramicidin a transmembrane channel. I. Helix sense and energetics of head-to-head dimerization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 461-469 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Conformational energy calculations are presented for the head-to-head dimerized β helices for Gramicidin A transmembrane channel structures. The calculations take into account both left- and right-handed β helices, and various side-chain conformations. The energetics of the dimerization is studied by considering various docking geometries. It is concluded from these vacuum-energy calculations that the lowest energy conformation for the channel dimer is that comprised of left-handed β helices.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040403
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  • 26
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    Computer-assisted pseudorotation analysis of five-membered rings by means of proton spin-spin coupling constants: Program PSEUROT (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 428-437 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A computer method for the calculation of the pseudorotational parameters in five-membered rings from vicinal proton spin-spin coupling constants is described. Some typical problems met in practice are discussed. Applications of the program in the conformational analysis of some substituted cyclopentanes are presented.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040319
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  • 27
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    Biochemistry of the polyamines (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Cell Biochemistry and Function 1 (1983), S. 131-140 
    Details
    ISSN: 0263-6484
    Keywords: Biochemistry ; polyamines ; putrescine ; spermidine ; spermine ; ornithine decarboxylase ; biosynthesis ; cell proliferation ; oxidized polyamines ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The naturally-occurring polyamines exist in the free form, as N-acetyl derivatives and bound to protein. Their biosynthesis is subject to sensitive control, particularly of ornithine decarboxylase. This enzyme may be multifunctional and a key regulatory protein. Studies, principally with selective inhibitors, have elucidated the roles of polyamines in cell proliferation. Oxidized polyamines, in contrast, can be potent mitotic inhibitors. These effects are reviewed in terms of their chemistry and biochemistry. Their principal distinctions are that they can be made or degraded intracellularly, they can associate electrostatically with macromolecules by means of their spaced cationic groups, and these can be readily converted to covalent bonds.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cbf.290010302
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  • 28
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    Masthead (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030101
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  • 29
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    Announcement (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. i 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030102
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  • 30
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    A transonic quasi-3D analysis for gas turbine engines including split-flow capability for turbofans (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 1-21 
    Details
    ISSN: 0271-2091
    Keywords: Turbomachines ; Finite Elements ; Transonic Flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical approximation is taken to the solution of the complex flows existing in gas turbine engines with transonic blading. The quasi-3D approach decouples the problem into through-flow and blade-to-blade solutions. An industrially practical finite element through-flow solution is developed and for blade-to-blade solutions a transonic finite areas method is utilized. The finite element code developed is capable of operating in an analysis or a design mode. In both modes a dynamic relaxation factor is employed and considerable reduction in solution time can be achieved. Comparisons to streamline curvature methods are carried out for simple analytical and complex industrial problems.
    Additional Material: 21 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030103
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    Investigation of solution of Navier-Stokes equations using a variational formulation (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 23-31 
    Details
    ISSN: 0271-2091
    Keywords: Finite Element ; Navier-Stokes ; Incompressible Flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A variational formulation for the solution of two dimensional, incompressible viscous flows has been developed by one of the authors.1 The main objective of the present paper is to demonstrate the applicability of this approach for the solution of practical problems and in particular to investigate the introduction of boundary conditions to the Navier-Stokes equations through a variational formulation. The application of boundary conditions for typical internal and external flow problems is presented. Sample cases include flow around a cylinder and flow through a stepped channel.Quadrilateral, bilinear isoparametric elements are utilized in the formulation. A single-step, implicit, and fully coupled numerical integration scheme based on the variational principle is employed. Presented results include sample cases with different Reynolds numbers for laminar and turbulent flows. Turbulence is modelled using a simple mixing length model. Numerical results show good agreement with existing solutions.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030104
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    Evaluation of tidal residual currents in a wide estuary, using a finite element method (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 61-70 
    Details
    ISSN: 0271-2091
    Keywords: Tides ; Residual Currents ; Finite Elements ; Modal Separation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: From the linearized, time-independent, constant depth, shallow water tidal equations in an f-plane for a two-layer estuary, two independent modal Helmholtz equations are derived. These modal equations are solved using a fifth-degree finite element technique. The first and second space derivatives of the complex modal tidal elevations, and thus the modal currents and their first derivatives, are evaluated directly from the solution at each node of the finite element mesh.The Stokes drift, which is the major part of the residual tidal flow, is evaluated from these nodal values of the currents and their derivatives. Good agreement is obtained with the exact analytical solution for a wedge-shaped estuary with a wedge angle of π/3, using a mesh of 64 equilateral triangles with sides approximately 1/10 of the wavelength 2πC2/σ of a Kelvin wave solution for the short-wavelength mode.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030106
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    Numerical solution of viscous flows using integral equation methods (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 71-92 
    Details
    ISSN: 0271-2091
    Keywords: Boundary Elements ; Hamel Flow ; Free Surface ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A formulation of the boundary element method for the solution of non-zero Reynolds number incompressible flows in which the non-linear terms are lumped together to form a forcing function is presented. Solutions can be obtained at low to moderate Reynolds numbers. The method was tested using the flow of a fluid in a two-dimensional converging channel (Hamel flow) for which an exact solution is available. An axisymmetric formulation is demonstrated by examining the drag experienced by a sphere held stationary in uniform flow. Performance of the method was satisfactory. New results for an axisymmetric free jet at zero Reynolds number obtained using the boundary element method are also included. The method is ideal for this type of free-surface problem.
    Additional Material: 16 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030107
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    Two comments on: Consistent vs reduced integration penalty methods for incompressible media using several old and new elements1 (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 93-98 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030108
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    Formulation of a linear three-dimensional hydrodynamic sea model using a Galerkin-eigenfunction method (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 33-60 
    Details
    ISSN: 0271-2091
    Keywords: Vertical ; Eddy ; Viscosity ; Galerkin ; Method ; Hydrodynamic ; Model ; Eigenfunction ; Currents ; Roughness length ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The three dimensional linear hydrodynamic equations which describe wind induced flow in a sea are solved using the Galerkin method. A basis set of eigenfunctions is used in the calculation. These eigenfunctions are determined numerically using an expansion of B-splines.Using the Galerkin method the problem of wind induced flow in a rectangular basin is examined in detail. A no-slip bottom boundary condition with a vertically varying eddy viscosity distribution is employed in the calculation. With a low (of order 1 cm2/s) value of viscosity at the sea bed there is high current shear in this region. Viscosities of the order of 1 cm2/s) value of viscosity at the sea bed there is high current shear in this region. Viscosities of the order of 1 cm2/s near the sea bed together with high current shear in this region are physically realistic and have been observed in the sea.In order to accurately compute the eigenfunctions associated with large (of order 2000 cm2/s at the sea surface to 1 cm2/s at the sea bed) vertical variation of viscosity, an expansion of the order of thirty-five B-splines has to be used. The spline functions are distributed through the vertical so as to give the maximum resolution in the high shear region near the sea bed.Calculations show that in the case of a no-slip bottom boundary condition, with an associated region of high current shear near the sea bed, the Galerkin method with a basis set of the order of ten eigenfunctions (a Galerkin-eigenfunction method) yields an accurate solution of the hydrodynamic equations. However, solving the same problem using the Galerkin method with a basis set of B-splines, requires an expansion of the order of thirty-five spline functions in order to obtain the same accuracy.Comparisons of current profiles and time series of sea surface elevation computed using a model with a slip bottom boundary condition and a model with a no-slip boundary condition have been made. These comparisions show that consistent solutions are obtained from the two models when a physically relistic coefficient of bottom friction is used in the slip model, and a physically realistic bottom roughness length and thickness of the bottom boundary layer are employed in the no-slip model.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030105
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    Announcements (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 99-101 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030109
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  • 37
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    Masthead (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030201
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  • 38
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    Announcement (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. i 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030202
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  • 39
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    Optimal numerical method for simulating dynamic flow of gas in pipelines (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 125-135 
    Details
    ISSN: 0271-2091
    Keywords: Gas Networks ; Computational Methods ; Simulation ; Optimization ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Finite difference methods for solving the linear model describing unsteady state flow in pipelines are considered in the present paper. These methods are compared with each other in order to determine the best one, which meets the criteria of accuracy and relatively small computation time.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030204
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    Numerical solutions for solute transport in unconfined aquifers (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 103-123 
    Details
    ISSN: 0271-2091
    Keywords: Aquifers ; Convection ; Dispersion ; Finite Difference ; Finite Element ; Mass Transport ; Numerical Solutions ; Unconfined Flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Two numerical methods for solving the problem of solute transport in unsteady flow in unconfined aquifers are studied. They are the method of characteristics (MOC) based on the finite difference method (FDM), and the finite element method (FEM). The FEM is further subdivided into four schemes: moving mesh, pseudo-Lagrangian (FEM1); stationary mesh, pseudo-Lagrangian (FEM2); pseudo saturated-unsaturated, Eulerian (FEM3); and non-stationary element, Eulerian (FEM4).Experiments on a one-dimensional flow case are performed to illustrate the schemes and to determine the effect of discretization on accuracy. In two-dimensional flow the above methods are compared with experimental results from a sand box model. Results indicate that for a similar degree of accuracy, the FEM requires less computational effort than the MOC. Among the four FEM schemes, FEM4 appears to be most attractive as it is the most efficient and most convenient to apply.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030203
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    A finite element method for high Reynolds number viscous fluid flow using two step explicit scheme (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 137-163 
    Details
    ISSN: 0271-2091
    Keywords: Selective Lumping Scheme ; High Reynolds Number ; Vortex Shedding ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents the finite element method for the analysis of unsteady viscous flow of fluid at high Reynolds numbers. The method is based on the explicit numerical integration scheme in time and uses three node triangular finite elements. For the convenience of the formulation, slight compressibility is considered. For the explicit scheme, the selective lumping two step scheme has been successfully employed. Vortex shedding behind a cylinder has been computed and compared with the conventional experimental results. The results agree favourably when both schemes are compared.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030205
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    Some integration techniques for the analysis of viscoelastic flows (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 165-177 
    Details
    ISSN: 0271-2091
    Keywords: Viscoelastic Flow ; Non-Newtonian Flow ; Memory Fluids ; Memory Integral Fluids ; Maxwell Fluids ; Generalized Maxwell Fluids ; Convective Integration ; Metal Rolling ; Residence Time ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030206
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    Masthead (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030301
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    Announcements (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 209-212 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030209
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    Numerical analysis of a moving boundary problem in coastal hydrodynamics (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 179-200 
    Details
    ISSN: 0271-2091
    Keywords: Wave ; Run-up ; Hydrodynamics ; Moving-boundary ; Finite-element Model ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A finite element model to tackle the moving boundary problem of wave run-up on moderately steep slopes is developed. The special aspects considered in this study are (1) the modification of shallow water equations to accommodate the effect of vertical accelerations and (2) the use of Lagrangian acceleration coupled with an element that adapts itself to the moving boundary closely. The pressure term in the one-dimensional momentum equation is derived using the Eulerian equation in the vertical direction. This takes care of the vertical accelerations which are significant during the motion of a wave on moderately steep slopes. The element near the boundary is allowed to change its dimension so that the fluid boundary is closely followed. Such a flexible element precludes the need for approximation of the variables with regard to the indefinite position of the boundary. This element is split into two when its dimension becomes unduly large compared to the unchanging elements. The need for such a splitting is shown by an examination of the entries in the global matrix. Results of water profile as a wave runs up a structure are given. A brief history of the work on similar problems is outlined.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030207
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    Noise problems with ephemeral streams in aquifer models (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 201-208 
    Details
    ISSN: 0271-2091
    Keywords: Aquifer Model ; Leakage ; Noise ; Averaging ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Previous papers12 have drawn attention to the sustained oscillations (‘noise’) in the solution by successive over-relaxation of the equations from the finite difference approximation of regional groundwater flow including ephemeral streams. This paper shows that the trouble can be avoided by introducing an averaging step in the algorithm; the trouble can also be avoided by ‘under-relaxation’ but this is far less efficient than averaging.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030208
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    Generating exact solutions of the two-dimensional Burgers' equations (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 213-216 
    Details
    ISSN: 0271-2091
    Keywords: Burgers' Equations ; Exact Solution ; Fluid Flow ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030302
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    Natural convection in a square cavity: A comparison exercise (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 227-248 
    Details
    ISSN: 0271-2091
    Keywords: Comparison ; Natural Convection ; Numerical Methods ; Validation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A number of contributed solutions to the problem of laminar natural convection in a square cavity have been compared with what is regarded as a solution of high accuracy. The purposes of this exercise have been to confirm the accuracy of the bench mark solution and to provide a basis for the assessment of the various methods and computer codes used to obtain the contributed solutions.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030304
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    The solution of a convection-diffusion-reaction equation arising from cathodic reduction in a pulsating crack (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 217-225 
    Details
    ISSN: 0271-2091
    Keywords: Cathodic Reduction ; Convection-Diffusion-Reaction ; Characteristics ; Finite Differences ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper derives the convection-diffusion-reaction equation governing the reaction between the dissolved oxygen in sea-water and the steel walls of a pulsating crack. By the neglect of the diffusion term it is shown that an exact solution of the convection-reaction equation can be obtained. A numerical method for the solution of the complete convection-diffusion-reaction equation is derived by the use of finite differences. The numerical computation of the initial transient and the final periodic steady-state values is also discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030303
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    Natural convection of air in a square cavity: A bench mark numerical solution (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 249-264 
    Details
    ISSN: 0271-2091
    Keywords: Natural Convection ; Numerical Methods ; Bench Mark Solution ; Square Cavity ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Details are given of the computational method used to obtain an accurate solution of the equations describing two-dimensional natural convection in a square cavity with differentially heated side walls. Second-order, central difference approximations were used. Mesh refnement and extrapolation led to solutions for 103≤Ra≤10 6 which are believed to be accurate to better than 1 per cent at the highest Rayleigh number and down to one-tenth of that at the lowest value.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030305
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    OPtimum design for potential flows (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 265-282 
    Details
    ISSN: 0271-2091
    Keywords: Optimization ; Finite Elements ; Partial Differential Equations ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Described in this paper is a methodology for solving a particular class of optimum design problems in Fluid Mechanics, namely optimum design problems for aerofoils when the corresponding fluid flow is potential. The methods described in this paper operate directly in the physical space, and take advantage of the variational formulation of the partial differential equation modelling the flow. The techniques of optimal control, optimization and the finite element method are used. Numerical examples are also given.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030306
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    Angled jet flow model for a diesel engine intake process - random vortex method (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 283-293 
    Details
    ISSN: 0271-2091
    Keywords: Random Vortex Method Model ; Multiple Jet Flow ; Two-Stroke Uniflow Diesel ; Intake Process ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A numerical model is developed to study the interactions of multiple angled jet flows in the inlet port plane of the Detroit Diesel 6V-92 two-stroke engine cylinder. The random vortex method is used in two dimensions.Results show axisymmetric swirl initially. As flow develops, the centre of the swirl moves to the mid-radius region and begins to precess about the cylinder centre. The flow becomes progressively more chaotic as time progresses.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030307
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    A comparative study of central and upwind difference schemes using the primitive variables (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 295-305 
    Details
    ISSN: 0271-2091
    Keywords: Primitive Variables ; Navier-Stokes ; Central Difference ; Upwind Difference ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The use of the velocity-pressure formulation of the Navier-Stokes equations for the numerical solution of fluid flow problems is favoured for free-surface problems, more involved flow configurations, and three-dimensional flows. Many engineering problems involve such features in addition to strong inertial effects. The computational instabilities arising from central-difference schemes for the convective terms of the governing equations impose serious limitations on the range of Reynolds numbers that can be investigated by the numerical method. Solutions for higher Reynolds numbers Re 〉 1000 could be reached using upwind-difference schemes. A comparative study of both schemes using a method based on the primitive variables is presented. The comparison is made for the model problem of the driven flow in a square cavity. Using a central scheme stable solutions of the pressure and velocity fields were obtained for Reynolds numbers up to 5000. The streamfunction and vorticity fields were calculated from the resulting velocity field and compared with previous solutions. It is concluded that total upwind differencing results in a considerable change in the flow pattern due to the false diffusion. For practical calculations, by a proper choice of a small amount of partial upwind differencing the vorticity diffusion near the walls and the global features of the solutions are not sigificantly altered.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030308
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    Letter to the Editor (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 314-315 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030310
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    Announcements (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 315-317 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030311
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    A brief note on upwind collocation (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 307-313 
    Details
    ISSN: 0271-2091
    Keywords: Collocation ; Finite Element Method ; Upwind Schemes ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Upwind collocation on Hermite cubics is compared to orthogonal collocation with respect to effective diffusion. The one-dimensional constant coefficient advection-diffusion equation is employed to this end. The effective diffusion coefficient is determined exactly and is found to be dependent on the nodal solution values. The effective diffusion coefficients of three other upwinding schemes are also presented. Upwind collocation is found to have an effective diffusion coefficient like other upwinding schemes plus an extra term which may enhance or reduce the non-advective flux, depending on the problem solution and point location within the domain.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030309
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    Masthead (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030401
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    Errata (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. i 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030402
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    A survey of some second-order difference schemes for the steady-state convection-diffusion equation (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 319-331 
    Details
    ISSN: 0271-2091
    Keywords: Convection Diffusion Equation ; Linearized Burger's Equation ; Finite Difference Schemes ; Accuracy Convection Dominated Flows ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper presents a survey of several finite difference schemes for the steady-state convection-diffusion equation in one and two dimensions. Most difference schemes have O(h2) truncation error. The behaviour of these schemes on a one-dimensional model problem is analysed in detail, especially for the case when convection dominates diffusion. It is concluded that none of these schemes is universally second order. One recently proposed scheme is found to yield highly inaccurate solutions for the case of practical interest, i.e. when convection dominates diffusion. Extensions to two and threedimensions are also discussed.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030403
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    Numerical simulation of liquefied fuel spills: I. Instantaneous release into a confined area (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 333-345 
    Details
    ISSN: 0271-2091
    Keywords: Shallow Water Equations ; Liquid Column Collapse ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: The shallow-water equations in radial symmetry are solved numerically to simulate the collapse of a cylindrical liquid column into an area surrounded by a concentric dike. The following three subcases of this problem are considered: a liquid column collapsing onto a layer of the same liquid, a liquid column collapsing onto a solid surface, and a column of lighter liquid collapsing onto a heavier liquid (i.e. liquefied natural gas (LNG) spilled onto water). The results for the three categories are compared and the differences and similarities between them are analysed.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030404
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    Turbulent heat transfer via the F.E.M.: Heat transfer in rod bundles (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 363-375 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Heat transfer associated with forced convection between bundles of cylindrical fuel rods is analysed using the finite element method. A subchannel technique is employed and the numerical results are compared with previous experimental and numerical values. The solid and fluid zones are analysed, for temperature distribution, as a single domain.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030406
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    Numerical simulation of liquefied fuel spills: II. Instantaneous and continuous LNG spills on an unconfined water surface (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 347-361 
    Details
    ISSN: 0271-2091
    Keywords: Shallow Water Equations ; LNG Pool Spreading ; Continuous and Instantaneous Spills ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A simple numerical model based on the shallow water equations in radial symmetry is used to simulate both instantaneous and continuous spills of liquefied natural gas (LNG) onto a water surface. Using the computed results, a study is made of the similarities and differences in the pool structure resulting from the two types of spills. For instantaneous spills a relation linear on a logarithmic plot is suggested between the maximum pool size and the spill volume. The effects of shear forces and surface cohesivity on the evolution of the spill are also examined.
    Additional Material: 12 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030405
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    Announcements (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 425-427 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030409
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    Masthead (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983) 
    Details
    ISSN: 0271-2091
    Keywords: Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030501
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    An ‘assumed deviatoric stress-pressure-velocity’ mixed finite element method for unsteady, convective, incompressible viscous flow: Part I: Theoretical developmentBased in part on a Ph.D. dissertation to be submitted by C-T. Yang to Georgia Tech. (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 377-398 
    Details
    ISSN: 0271-2091
    Keywords: Mixed Method ; Assumed Deviatoric Stress ; Galerkin Formulation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A formulation of a mixed finite element method for the analysis of unsteady, convective, incompressible viscous flow is presented in which: (i) the deviatoric-stress, pressure, and velocity are discretized in each element, (ii) the deviatoric stress and pressure are subject to the constraint of the homogeneous momentum balance condition in each element, a priori, (iii) the convective acceleration is treated by the conventional Galerkin approach, (iv) the finite element system of equations involves only the constant term of the pressure field (which can otherwise be an arbitrary polynomial) in each element, in addition to the nodal velocities, and (v) all integrations are performed by the necessary order quadrature rules. A fundamental analysis of the stability of the numerical scheme is presented. The method is easily applicable to 3-dimensional problems. However, solutions to several problems of 2-dimensional Navier-Stokes' flow, and their comparisons with available solutions in terms of accuracy and efficiency, are discussed in detail in Part II of this paper.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030407
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    Free surface wave motions and interactions (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 399-424 
    Details
    ISSN: 0271-2091
    Keywords: Free Surface ; Waves ; Wave ; Motions ; Fluid-Structure ; Interactions ; Finite ; Difference ; Methods ; Lagrangian Formulation ; Triangular Grids ; Numerical Methods ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: This paper investigates the problems involved in the numerical simulation of free surface wave motions and surface wave effects on marine structures. Various approaches that might be taken in meeting these problems are discussed, and their relative advantages and disadvantages are considered. One particular approach combines a Lagrangian formulation of the governing equations, a triangular grid and a finite-difference solution procedure. Since this approach has some distinct advantages in the numerical calculation of fluid flows which include a free surface, it formed the basis for the development of one particular computer code, SPLISH. Sufficient progress has been made with the SPLISH code to demonstrate the attractiveness of numerical calculations for wave flow problems. Recent computational results demonstrate that realistic time-varying local flow fields, pressures and forces on and near structures such as a half-cyclinder on the ocean floor can be determined from numerical calculations for certain conditions. Good agreement is found in comparison of the numerical results from SPLISH, recent linear wave Green's function and fifth-order asymptotic solutions for wave motion over a bottom seated half-cylinder, and an experimental simulation in a wave channel.
    Additional Material: 21 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030408
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    Wave envelope and infinite elements for acoustical radiationThis invited paper is an extended, and refereed version of one presented at the Fourth International Symposium on Finite Elements in Flow Problems held in Tokyo, Japan, January 26-29, 1982. (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 507-526 
    Details
    ISSN: 0271-2091
    Keywords: Finite Elements ; Infinite Elements ; Acoustics ; Wave Propagation ; Radiation ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Finite element models are presented for the calculation of near and far field acoustical radiation. These models are applied to the specific problem of fan noise radiation from axisymmetric turbofan inlets. In all cases conventional acoustic finite elements are used within an inner region close to the inlet. The far field is represented by infinite elements or wave envelope elements. Theory and results are presented for the case with zero mean flow. Comparisons of computed data with analytic solutions and measured values establish the utility of both the infinite element and wave envelope element schemes in determining the near field values of acoustical pressure. The wave envelope scheme is shown to be effective also in the far field. Both schemes use meshes an order of magnitude more sparse that would be required in conventional numerical discretizations, and may consequently be applied at modest computational cost.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/fld.1650030506
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    A multi-vortex model of leading-edge vortex flows (1983)
    Chichester : Wiley-Blackwell
    International Journal for Numerical Methods in Fluids 3 (1983), S. 543-565 
    Details
    ISSN: 0271-2091
    Keywords: Low-aspect Ratio Wings ; Leading-edge Separation ; Vortex Shedding ; Engineering ; Engineering General
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: A multi-vortex model of the vortex sheets shed from the sharp leading edges of slender wings is considered. The method, which is developed within the framework of slender-body theory, is designed to deal with those situations in which more than one centre of rotation is formed on the wing, for example on a slender wing with lengthwise camber or with a strake. Numerical results are presented, firstly for situations where comparison can be made with a vortex sheet model and secondly for cases, such as those described above, where a vortex sheet model is unable to describe the flow. Where comparison is available, agreement is good and in the cases where more than one vortex system is present interesting interactions are obtained.
    Additional Material: 16 Ill.
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    URL: http://dx.doi.org/10.1002/fld.1650030603
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    An ab initio study of the relative stabilities of the isomers of CH2N2 and SiH2N2 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 1-8 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF calculations of the equilibrium geometries have been carried out on nine possible isomers of MH2N2, where M = C or Si, and compared with the results of MNDO calculations. The results for the carbon compounds are in good agreement with available experimental data, but in the case of the silicon compounds, the molecules are predicted to be unstable with respect to decomposition to SiH2 and N2. The inclusion of electron correlation at the MP3 level does not alter the order of the relative stabilities, although the importance of the correlation contribution varies substantially between the different isomers.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040102
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    Restricted Hartree-Fock approximation. II. Computational aspects of the direct minimization procedure (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 41-47 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed- and open-shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particular, the convergence of this procedure is ensured, the rate of convergency is high, and the computational cost of each cycle is low.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040107
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    Restricted Hartree-Fock approximation. I. Techniques for the energy minimization (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 33-40 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We present a new procedure for direct minimization of the RHF energy, which presents advantages over SCF methods with respect to convergence rate and computational cost. In this procedure we combine several techniques with the aim of obtaining best directions and step lengths for the iterative search for a minimum of the energy. In this article we develop the theory. Therefore, we analyze the variational function; we present a short description of the minimization techniques and we discuss in detail the way in which they are to be used. The computational aspects of the procedure will be treated in the following article.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040106
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    The propagation of basis-set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 482-487 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Basis-set balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases, centered on the best energy, fully variational uniform quality (UQ) atomic orbital (AO) basis sets. With each basis geometry optimization has been carried out for model molecule dimethyl sulfoxide, the wavefunction of which molecule is exceptionally sensitive to basis-set errors. Correlations between the balance of basis sets and calculated molecular properties are analyzed.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040405
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    Extended basis CNDO calculations of linear and nonlinear electric susceptibilities of some molecular dianions and carbonions using coupled Hartree-Fock perturbation theory (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 578-584 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The results of calculating the average polarizabilities, first and second hyperpolarizabilities and molar Kerr constants of C5H5-, C6H5-, 2-C10H7-, 2-C14H9-, C8H8-2 and C8H6-2 are reported. The main elements of our computational scheme are McWeeny's coupled Hartree-Fock perturbation theory and an extended basis CNDO wave function. It is shown that the studied anions have nonlinearities within the same order of magnitude as their respective uncharged parent molecules. The Kerr constants of these anions are analyzed and the contribution of the various terms is appraised.
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    URL: http://dx.doi.org/10.1002/jcc.540040417
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    Molecular symmetry. IV. The coupled perturbed Hartree-Fock methodThis work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U. S. Department of Energy under Contract No. DE-AC03-76SF00098 and by the National Science Foundation under Grant No. CHE-7721305. (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 234-240 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Symmetry methods employed in the ab initio polyatomic program HONDO are extended to the coupled perturbed Hartree-Fock (CPHF) formalism, a key step in the analytical computation of energy first derivatives for configuration interaction (CI) wavefunctions, and energy second derivatives for Hartree-Fock (HF) wavefunctions. One possible computational strategy is to construct Fock-like matrices for each nuclear coordinate in which the one- and two-electron integrals of the usual Fock matrix are replaced by the integral first derivatives. “Skeleton” matrices are constructed from the unique blocks of electron-repulsion integral derivatives. The correct matrices are generated by applying a symmetrization operator. The analysis is valid for many wavefunctions, including closed- or open-shell spin-restricted and spin-unrestricted HF wavefunctions. To illustrate the method, we compare the computer time required for setting up the coupled perturbed HF equations for eclipsed ethane using D3h symmetry point group and various subgroups of D3h. Computational times are roughly inversely proportional to the order of the point group.
    Additional Material: 1 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040214
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    Molecular mechanics studies of enthalpies of formation and strain energies of azoxyalkanes (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 308-312 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A force field has been developed, on the basis of available experimental and partial retention of diatomic differential overlap (PRDDO) data, to permit molecular mechanics calculations on azoxyalkanes. The calculated structures and enthalpies of formation are in fair agreement with experimental results. The calculated enthalpies of formation and strain energies are compared with the corresponding quantities for analogous azoalkanes.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040305
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  • 76
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    Standard deviation in reduced errors (SDRE): A criterion to assess the relative overall quality of approximate wavefunctions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 150-153 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The standard deviation in reduced errors (SDRE) quantitatively measures the similarity between an approximate and exact wavefunction. It is the Euclidean distance between the vector of the one-electron property expectation values calculated using the approximate and exact expectation values.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040205
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  • 77
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    Orbital relaxation in the Rydberg series of the lithium atom. An excited state SCF calculation (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 563-566 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Self-consistent-field (SCF) calculations for a series of Rydberg states (1s2ns)2S of the Li atom are performed using the generalized Brillouin theorem (GBT) method. The calculated energy is a proper upper bound to the excited state energy. The SCF term values of the Rydberg states are almost the same as those of the frozen-core approximation ones. The orbital behavior shows that the core is slightly expanded by the penetration of the Rydberg orbitals, and the higher Rydberg orbitals can be very well represented by the modified hydrogen-like orbitals.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040415
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    A water-mediated tautomerism mechanism in formamide and amidine. An ab initio study (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 419-427 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Formamide, formamidic acid, and amidine water complexes were studied using 3-21G fully optimized structures and 6-31G energies. Hydrogen bonding and a water-mediated tautomerism mechanism were examined. The optimized complexes show that relaxation of the monomers has occurred. Hydrogen bond lengths and energies fall within the range of values found using other basis sets and other comparable systems.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040318
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  • 79
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    Ab initio study of catalyzed and uncatalyzed amide bond formation as a model for peptide bond formation: Ammonia-Glycine reactions (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 449-460 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: As a model reaction for peptide and bond formation, the SN2 reactions between glycine and ammonia have been studied with and without amine catalysis: \documentclass{article}\pagestyle{empty}\begin{document}$${\rm NH}_3 + {\rm NH}_2 {\rm CH}_2 {\rm COOH} + ({\rm NH}_3 ) \to {\rm NH}_2 {\rm CH}_2 {\rm CONH}_2 + {\rm H}_2 {\rm O} + ({\rm NH}_3 )$$\end{document} using ab initio molecular-orbital methods. For each of the catalyzed and uncatalyzed reactions, two reaction mechanisms have been examined: a two-step and a concerted mechanism. The stationary points of each reaction, including intermediate and transition states, have been identified and free energies calculated for all geometry-optimized reaction species to determine the thermodynamics and kinetics of the reaction. The calculations demonstrate that a second ammonia molecule catalyzes amide bond formation, and that the two-step mechanism is more favorable than the concerted one for the catalyzed reaction, while for the uncatalyzed reaction both mechanisms are competitive.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040402
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  • 80
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    Koopmans' theorem ionization potentials of methyl and silyl halides, chalcogenides, amines, and phosphines: An ab InitioSCF study (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 9-14 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Koopmans' theorem ionization potentials have been calculated for a series of hydrides, methyls, and silyls HnX, (CH3)nX, and (SiH3)nX (X = F, Cl, n = 1; X = O, S, n = 2; X = N, P, n = 3), together with some mixed species (MH3)nXH3-n (X = N, P; M = C, Si) using ab initio SCF methods. The calculated values give excellent agreement with experimental values without the inclusion of d functions. For the chlorides, HCl, CH3Cl, and SiH3Cl, the values vary rather little over a wide range of basis sets, and are unaffected by the inclusion of d functions.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040103
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    Ab initio studies of a proposed mechanism for N-Nitrosamine formation (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 68-72 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The geometry of a proposed intermediate (α-dialkylamino nitrite ester) of N-nitrosamine synthesis from nitrites is studied by ab initio SCF methods. The energy of a zwitterion is calculated and found to be high.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040111
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  • 82
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    The thioketone-enethiol tautomerism of aliphatic thiocarbonyls: An ab initio study (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 104-109 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Approximate minimum energy reaction paths have been calculated for two thioketone-enethiol tautomeric systems using an ab initio SCF-MO method. The calculations indicate nearly equal stabil ties of the isolated tautomers in both systems and an energy barrier of ca. 85 kcal/mol for their interconversion. This barrier is expected to be significantly lower in solution as a result of solvent-solute interactions.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040114
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  • 83
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    Progress in theoretical organic chemistry, volume 3, L. Radom et al. Elsevier, New York, 1982. Price: $103 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 123-123 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040117
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  • 84
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    Masthead (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983) 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040201
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  • 85
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    Molecular orbital theory of the hydrogen bond. XXX. Water-cytosine complexes (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 226-233 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Ab initio SCF and SCF-CI calculations with the STO-3G basis set have been performed to investigate the structures and energies of water-cytosine complexes and the intermolecular water-cytosine surface in the cytosine molecular plane. Although there are six nominal hydrogen-bonding sites in this plane, only three dimers are distinguishable in the ground state. The most stable has an energy of -10.7 kcal/mol, and is found in the N1—H and O2 region. An asymmetric cyclic structure in which the water molecule bridges adjacent N1—H and O2 sites is the preferred form of this dimer. The dimer in the region between O2 and N4—H′ of the amino group is slightly less stable at -10.4 kcal/mol, and also has an asymmetric cyclic structure as the preferred structure, with the water molecule bridging amino N4—H′ and N3 hydrogen-bonding sites. The third dimer has the amino group as the proton donor to water through the hydrogen cis to C5, and a stabilization energy of -7.0 kcal/mol. The water-cytosine surface is characterized by deeper minima and higher barriers than the water-thymine surface and by a decreased mobility of the water molecule between adjacent hydrogen-bonding sites. Absorption of energy by the C2=O group leads to the first n → π* excited state in which interactions of water with O2 are broken. The water-cytosine dimers remain bound in this state, but may change structurally. In the second n → π* state interactions between water and N3 are no longer stabilizing. As a result, the dimer in the O2 and N4—H′ region collapses to either a dimer with water the proton donor to O2, or one with N4—H′ the proton donor to water. The other two dimers remain bound. All excited dimers are destabilized on vertical excitation relative to the ground state.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040213
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  • 86
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    Electronic optical activity of (-)-α-phellandrene (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 260-266 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Molecular orbital computations on the sign and magnitude of the Cotton effect of (-)-α-phellandrene (a conjugated diene) and the separate twisted butadiene chromophore were performed using configuration interaction (CI) and the random phase approximation (RPA) methods with a standard minimal basis set of STO/3G orbitals. The relative contributions to the rotatory strength of (-)-α-phellandrene which arise from a twist in the diene unit, the allylic axial bond, and nonplanarity of either one or both of the C=C double bonds were determined by examining various molecular geometries. This theoretical study confirms that the allylic axial substituent/bond provides the largest contribution to the longwavelength Cotton effect. It is found that the rotatory strength arising from distortion of the planar geometry of the double bonds tends to cancel the rotatory strength arising from the sense of twist of the diene unit. The computed energies suggest that molecular geometries where the trisubstituted bond is kept planar, and where twisting is allowed about the cis double bond, may be favored over geometries where torsion is allowed about both double bonds.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040217
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  • 87
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    Computer generation of the symmetry elements of nonrigid molecules (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 302-307 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Algorithms and computer programs are developed for generating the symmetry elements of nonrigid molecules. These programs are based on the wreath product formalism for the symmetry groups of nonrigid molecules developed by the present author. Several examples are given to illustrate the procedures. Applications to weakly bound van der Waal complexes synthesized by supersonic beam expansion are also presented.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040304
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  • 88
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    Theory of the radiative lifetime of the 3B1 state of SO2 (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 337-344 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Interchange and many-body perturbation theory are applied to the calculation of the radiative lifetime of the 3B1 state of SO2. The radiative lifetime of 3B1 SO2 is predicted to be 7.6 msec, in excellent agreement with the experimental collision-free phosphorescence lifetime. As a separate calculation, interchange perturbation theory is used to determine the radiative lifetime of the 1A1 state of CH2.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040308
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  • 89
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    Uracil-4-Hydroxyuracil tautomerism revisited (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 345-349 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The tautomerism of the uracil-4-hydroxyuracil system is examined with the 3-21G basis set and full geometry optimization using gradient techniques. Single-point calculations at the 6-31G level were also done and the results compared with the 2-pyridone-2-hydroxypyridine system. The best ΔE(taut) obtained in this work is 74.1 kJ/mol.
    Additional Material: 2 Tab.
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    URL: http://dx.doi.org/10.1002/jcc.540040309
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  • 90
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    Multicollinearity and some applications in biological chemistry (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 362-365 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The relationship between various parameters characterizing a particular system are established using various techniques. In some specific cases, ordinary multiple regression is resorted to for relating one variable to various other variables. However, in such problems there is a high probability of an interrelationship among different variables giving rise to multicollinearity, thereby making it infeasible to place much reliability on ordinary regression techniques. This problem can be circumvented using ridge regression techniques. In this preent investigation an attempt has been made to study the multicollinear problems in biology.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040311
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    A theoretical study of the interaction of monomethylammonium with double-stranded oligonucleotides (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 390-398 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Theoretical computations are performed of the interaction specificities of the monomethylammoniumion with double-stranded oligonucleotides (dPu)n·(dPy)n in the B-DNA conformation. The effects of base sequence and chain length are examined. In short oligomers (n = 2, 3), the interaction energies of the cation are larger in the major groove of (dG)n·(dC)n than in the minor groove of (dA)n·(dT)n. As a consequence of further shaping of the grooves and building up of the phosphates, a marked reversal in the affinities of the cation for the grooves occurs at the (dPu)5·(dPy)5 and the p(dPu)5p·p(dPy)5p levels: it is the binding in the minor groove of the adenine-thymine oligomers that provides then the most favorable interaction energies.It is also shown, at the level of the double helices built from dinucleoside monophosphates, that the interaction of monomethylammonium in the minor groove occurs in specific configurations involving the three NH bonds of the cation, and two successive bases on one strand; this binding is sequence-specific, the order of inherent preferences being (TpA) 〉 (TpT) 〉 (ApA) 〉 (ApT).
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040314
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    Operator technique for obtaining the recursion formulas of characteristic and matching polynomials as applied to polyhex graphs (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 585-593 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A simple and efficient method, called an operator technique, for obtaining the recurrence relation of a given counting polynomial, e.g., characteristic PG(x) or matching MG(x) polynomial, for periodic networks is proposed. By using this technique the recurrence relations of the PG(x) and MG(x) polynomials for the linear zigzag-type and kinked polyacene graphs were obtained. For the lower members of these series of graphs, the coefficients of PG(x) and MG(x) polynomials are tabulated.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040418
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  • 93
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    MNDO calculations of proton and methyl-and ethyl-cation affinities of neutral carbon, nitrogen, and oxygen bases (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 594-604 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Proton affinities (PA) of 80 neutral bases were calculated using the semiempirical molecular orbital procedure MNDO. These were compared with the corresponding experimental and, where available, ab initio STO-3G and 4-31G data. For the 12 bases studied which led to ions which were not hyperconjugatively stabilized, the mean absolute error between the calculated and experimental values was 7.2 kcal mol-1. However, a plot of these data revealed a clear tendency of MNDO to underestimate the PAs of the more basic molecules. Where hyperconjugative stabilization of the ion was possible, the calculated PAS were underestimated by a further 7-10 kcal mol-1 for each attached alkyl group. Calculated and observed methyl-and ethyl-cation affinities were compared for 18 bases with qualitatively similar results.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040419
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    Dipole polarizability derivatives calculated by the Kirkwood method (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 170-174 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Derivatives, with respect to the symmetry coordinates, of the components of the dipole polarizabilities of HF, H2O, and CH4 are calculated using the Kirkwood method and a generalization of that method. The results for the bond-stretching derivatives are in reasonable agreement with those found by finite field calculations; those for angle changes are of the correct sign, but their magnitudes are in poor agreement with the finite field ones. The results are also analyzed using a four-parameter bond polarizability model.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040208
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    Ground states of molecules. 53.For part 52, see ref. 1.MNDO calculations for molecules containing chlorine (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 158-169 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: MNDO calculations of heats of formation, dipole moments, ionization potentials, and structures are reported for a wide range of compounds containing chlorine in its characteristic valence state (ClI) and one or more of the elements H, B, Be, C, N, O, and F. The calculated errors in the heats of formation and the dipole moments are not significantly greater than those previously reported for compounds containing no chlorine. First vertical ionization potentials were on average 0.95 eV too high. The ordering of higher cationic states was found to be correct, even for species such as Cl2O, Cl2, and HOCl, where ab initio-Koopmans' theorem calculations predict the incorrect ordering. The calculated energies and geometries of compounds such as CIF3 are qualitatively incorrect, probably because of the lack of 3d atomic orbitals in the orbital basis set.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/jcc.540040207
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  • 96
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    Proton and lithium cation affinities calculated with floating orbital geometry optimization (FOGO) (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 252-259 
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    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The FOGO method is used to calculate proton affinities and lithium cation affinities. The molecules of primary interest in this study are the methyl-substituted amines. In addition, the lithium cation affinity of HF, H2O, CH3OH, H2CO, and HCN are calculated for comparison. Geometries of all species are fully optimized with a double-zeta (DZ) basis set, including polarization on hydrogen and the first-row elements by floating orbitals. Comparison with experimental values demonstrates that structural data and proton affinities resulting from this type of ab initio calculation are of chemical accuracy. The lithium cation affinities are also reasonably well reproduced, but the small experimental differences are not within the accuracy, which can be expected from this type of calculation.
    Additional Material: 7 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040216
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  • 97
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    Electronic Resource
    Calculations on the diphenylmethyl anion (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 470-481 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Semiempirical and ab initio calculations for the diphenylmethyl anion and related species are reported. MINDO/3 calculations indicate a coplanar anion with an enlarged bond angle of ∼139° to counteract the steric repulsions. MNDO calculations reveal an expanded bond angle with somewhat greater twist (21°). The ab initio calculations (STO-3G level) reveal an expanded central bond angle with an intermediate degree of phenyl twist. The results are compared with experimental data for this and related anions.
    Additional Material: 14 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040404
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  • 98
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    Electronic Resource
    A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. Application to the calculation of secondary deuterium isotope effects on carbocations (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 499-505 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belonging to any single irreducible representation of the molecular point group (plus a single gradient evaluation at the equilibrium configuration), which is fewer than the 3N-6 (N atoms) gradient evaluations needed for schemes based on Cartesian or internal coordinates. While the proposed method will not generally be as efficient as procedures which involve the direct calculation of energy second derivatives analytically (as are now available for single-determinant wavefunctions) it appears to be equally accurate, and it should be the method of choice for frequency calculations involving multideterminant wavefunctions for which analytical second-derivative algorithms have yet to be developed. The method is illustrated by the calculation of equilibrium secondary deuterium-isotope effects on a number of reactions involving simple carbocations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040408
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  • 99
    Electronic Resource
    Electronic Resource
    Molecular mechanics with an array processor (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 313-332 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Computer simulation of the mechanics of molecular systems is a popular and powerful method for understanding chemical processes. The complexity of modeled chemical systems has advanced from hard spheres and rare gases to liquid solutions and biomolecules. Such simulations are computationally intensive and thus are limited by the speed of available computers. This article describes the use of specialized hardware, a high-speed floating-point array processor (AP), to dramatically speed up molecular mechanics, in other words molecular dynamics, Monte Carlo, and energy-minimization calculations. Although the array processor is a cost effective solution for computationally intensive problems in terms of hardware (full-time AP usage is equivalent to 2-8 h/day of Cray-1 time), its full speed comes at the expense of programming in a relatively difficult parallel assembly language. Since the architecture of the machine is dramatically different from conventional computers and utilizing its fast speed necessitates using this architecture on the assembly language level, the proper design and implementation of algorithms is critical. The molecular mechanics software design discussed here, consisting of 12,000 lines of C and 7000 lines of AP assembly language code, is quite general and has been used to study systems ranging from rare gases to biomolecules. This implementation yields effective speeds approximately 35 times faster than a dedicated DEC VAX 11/780 computer with floating-point accelerator and optimized VMS FORTRAN, thus allowing simulations to be run in one and a half weeks on the AP which would require a year of dedicated VAX time. The flexibility of the UNIX operating system, whose source code is accessible and can be modified to optimize performance, combined with the modern features of the C language, have made this implementation much easier by providing a convenient and powerful environment in which to imbed the hand-coded AP assembly language modules. Applications to date range from the molecular-dynamic calculation of infrared, Raman, and electronic spectra in gas and liquid solutions to the calculation of thermodynamic quantities for water and the simulation of the molecular dynamics of solution reactions and polypeptides.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040306
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  • 100
    Electronic Resource
    Electronic Resource
    Intramolecular interaction effects and the structure of N2OS and N2O2: An Ab initio studyA preliminary account of the work was presented at the Fourth American Conference on Theoretical Chemistry, Boulder, Colorado, June, 1981 (Poster Session F20). (1983)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 4 (1983), S. 379-389 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An ab initio study of O=N—N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N—N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d functions on the sulfur, there is a potential minimun at the trans but not the cis geometry. A gauche conformer with a torsional angle of 77.2° is the most stable. With N2O2 this basis set gives potential minima at both the cis and trans geometries, but the trans conformer is slightly more stable, contrary to experiment and the results of (7,3) basis-set calculations reported in the literature in which Gaussian lobe functions were employed. Using a (9,5) basis set there is no longer a potential minimum at the cis geometry, and a gauche structure is more stable than the cis conformer as in the case of N2OS with the less-extended basis set. Force constants (harmonic and anharmonic), compliance constants, relaxed force constants, and interaction-displacement coordinates for both molecules are compared for key structural elements.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540040313
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