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  • 1
    Digitale Medien
    Digitale Medien
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 57 (1986), S. 737-739 
    ISSN: 1089-7623
    Quelle: AIP Digital Archive
    Thema: Physik , Elektrotechnik, Elektronik, Nachrichtentechnik
    Notizen: The construction of the ATLAS superconducting heavy-ion linear accelerator is complete. The first beam acceleration occurred on March 22, 1985. The first experiment with the ATLAS linac took place during the week of October 7, 1985. The project was completed on time and within budget. Initial system performance has met our expectations.
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6264-6271 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We recently presented a new method for developing generalized gradient approximation (GGA) exchange-correlation energy functionals, using a least-squares procedure involving numerical exchange-correlation potentials and experimental energetics and nuclear gradients. In this paper we use the same method to develop a new GGA functional, denoted HCTH, based on an expansion recently suggested by Becke [J. Chem. Phys. 107, 8554 (1997)]. For our extensive training set, the new functional yields improved energetics compared to both the BLYP and B3LYP functionals [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 37, 785 (1988); J. Chem. Phys. 98, 5648 (1993); J. Phys. Chem. 98, 11623 (1994)]. The geometries of these systems, together with those of a set of transition metal compounds, are shown to be an improvement over the BLYP functional, while the reaction barriers for six hydrogen abstraction reactions are comparable to those of B3LYP. These improvements are achieved without introducing any fraction of exact orbital exchange into the new functional. We have also re-optimized the functional of Becke—which does involve exact exchange—for use in self-consistent calculations. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
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  • 3
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5411-5418 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The purpose of this work is to search for a justifiable form for a molecular dynamic correlation functional. A detailed examination of Colle and Salvetti's derivation of the LYP functional is presented. It is argued that the leading term is all important, and furthermore that it should account for αβ correlation. This term only depends upon the densities, and it has a truncation factor which is obtained from the size of the correlation hole. It is −c∫ραρβ/(ρ(1+dρ−1/3))dr. It reproduces the αβ correlation energies of (He–Ar) to a very high accuracy. The correlation functional which represents σσ correlation is more complex, because the two particle Hartree–Fock density matrix is zero at electron coalescence. The functional must therefore depend upon (∇ρ)2. Using these and related arguments we have found a four parameter generalized gradient functional which appears to perform nearly as well as the LYP functional. However unlike the LYP functional, it has two identifiable terms for αβ correlation, and two identifiable terms for σσ correlation. Together with our previously derived exchange functional, we have therefore obtained an exchange-correlation functional for molecular studies, the form for which can be more understandably justified. The performance of this new Generalized Gradient Approximation functional for molecular predictions is reported. It is a considerable improvement on the BLYP functional, and is in the category of an optimum Generalized Gradient functional. Finally the present status of the science of searching for exchange-correlation functions is reviewed. It is suggested that it may not be possible to find a local functional which is significantly more accurate for chemistry than the presently used Generalized Gradient Approximation functionals. © 2002 American Institute of Physics.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 1470-1478 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The most common form of density functional calculations on molecular systems used generalized gradient approximation exchange-correlation functionals (such calculations can be applied to larger systems because no exact exchange is included). The most efficient and fastest such codes use an auxiliary basis set to fit the density so that only three-center integrals need to be evaluated. The codes DGAUSS and TURBOMOL use Gaussian basis sets, whereas the long-established ADF code uses Slater basis sets. We here examine the use of Slater basis sets. Our new code evaluates all required integrals numerically by quadrature. We report calculations on the G2 molecular set, contrasting them with similar calculations using Gaussian basis sets. Our conclusion, as far as energetics and structure are concerned, is that very similar predictions may be obtained from basis sets of the same size, and at approximately the same cost. © 2002 American Institute of Physics.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 631-638 
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: To gain an understanding of the variational behavior of kinetic energy functionals, we perform a numerical study of the Thomas–Fermi–Dirac–von Weizsäcker theory in finite systems. A general purpose Gaussian-based code is constructed to perform energy and geometry optimizations on polyatomic systems to high accuracy. We carry out benchmark studies on atomic and diatomic systems. Our results indicate that the Thomas–Fermi–Dirac–von Weizsäcker theory can give an approximate description of matter, with atomic energies, binding energies, and bond lengths of the correct order of magnitude, though not to the accuracy required of a qualitative chemical theory. We discuss the implications for the development of new kinetic functionals. © 2001 American Institute of Physics.
    Materialart: Digitale Medien
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  • 6
    ISSN: 1476-4687
    Quelle: Nature Archives 1869 - 2009
    Thema: Biologie , Chemie und Pharmazie , Medizin , Allgemeine Naturwissenschaft , Physik
    Notizen: [Auszug] The Sumatra–Andaman earthquake of 26 December 2004 is the first giant earthquake (moment magnitude Mw 〉 9.0) to have occurred since the advent of modern space-based geodesy and broadband seismology. It therefore provides an unprecedented opportunity to investigate the characteristics ...
    Materialart: Digitale Medien
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  • 7
    ISSN: 0166-1280
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
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  • 8
    ISSN: 0162-0134
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Biologie , Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Springer
    European journal of applied physiology 69 (1994), S. 250-257 
    ISSN: 1439-6327
    Schlagwort(e): Muscle tests ; Performance assessment ; Isokinetic and isometric tests
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract The purpose of this investigation was to develop a new test of muscle function, termed the isoinertial force-mass relationship, and to determine its relationship to dynamic physical performance in comparison to an isometric test. A group of 13 trained subjects performed an isometric, and a series of iso-inertial maximal upper body tests, in a bench press movement at loads of 30%, 60%, 100% (concentric) and 100%, 130% and 150% (eccentric) of maximum. Vertical forces exerted throughout the movement were recorded by a force plate. In addition, the subjects performed the following three performance tests: a maximal bench press, a seated shotput, and two drop bench-press throws from a height of 0.25 m, with loads of 10 kg and 30% of maximum. Correlation analysis demonstrated that in each instance the iso-inertial force mass tests were the best predictors of performance (r=0.78–0.88) with both contraction type and mass specific effects apparent. Maximal isometric force and rate of force development were significantly related to some performance variables (r=0.22–0.78). However, for all the performance movements assessed, the iso-inertial test modality recorded the highest relationship to performance. The difference in the relationship between performance and iso-inertial and isometric test modalities was particularly evident in the light load dynamic performance of the seated shotput (r=0.86 vsr=0.38, respectively). These results are explained in part by the neural and mechanical differences between iso-inertial and isometric muscle actions and their respective specificity to dynamic physical performance.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    Springer
    European journal of applied physiology 73 (1996), S. 346-352 
    ISSN: 1439-6327
    Schlagwort(e): Resistance training ; Performance enhancement ; Exercise selection
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Abstract There is a paucity of research into the importance of performing strength training exercises in postures specific to the movements they are attempting to facilitate. In addressing this question, 27 previously trained subjects were randomly allocated into heavy weight training and control groups. The weight training group performed 4–6 sets of 6–10 repetitions of the squat and bench press lifts twice a week for 8 weeks. Prior to and after the training period the following tests were conducted: bench press throw at 30% of maximal load, vertical jump, maximal squat and bench press lifts, push-up test performed over a force platform, 40-m sprint, 6-s cycle, and isokinetic tests assessing upper and lower body musculature in varying actions. The results supported the concept that posture is important in training as those exercises conducted in similar postures to the training recorded the greatest improvement in performance. For example, after completion of the training the weight training subjects significantly increased by approximately 12% the maximal load lifted in the bench press exercise and the peak torque in the isokinetic bench press test. However, performance in the isokinetic horizontal arm adduction test was not significantly changed. We speculate that the phenomenon of posture specificity may, at least in part, be caused by the differing postures altering the neural input to the musculature. The results stress the importance of selecting exercises in which the posture closely resembles that of the movements they are attempting to facilitate.
    Materialart: Digitale Medien
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