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  • 1
    Electronic Resource
    Electronic Resource
    A MINDO/3 study of some hydrogen-bonded systems (1978)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 100 (1978), S. 6266-6267 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00487a069
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Physical Chemistry Online: Maximizing Your Potential (2000)
    Springer
    The chemical educator 5 (2000), S. 77-82 
    Details
    ISSN: 1430-4171
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Physical Chemistry On-Line (PCOL) consortium has developed and conducted a series of short-term projects for use in the physical chemistry curriculum. The projects involve faculty and students from geographically dispersed institutions, are short in duration (~4–6 weeks), and use email and the World Wide Web for communication and information distribution. They are designed to enhance physical chemistry at colleges and universities that may have limited resources available for physical chemistry by offering an alternate pedagogical approach. This paper will highlight the motivations of the participants, outline the specific projects used to date, and provide some evaluation of the pedagogical effectiveness of the approach.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s00897990369a
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Physical Chemistry Online: A Small-Scale Intercollegiate Interactive Learning Experience (1996)
    Springer
    The chemical educator 1 (1996), S. 1-17 
    Details
    ISSN: 1430-4171
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract During the Fall 1995 semester, students from three geographically separated chemistry departments participated in a prototype two-week online learning experience in physical chemistry. The students obtained a paper entitled “How Hot is That Flame Anyway?” from a Web site at Indiana University of Pennsylvania (IUP), http://dirac.py.iup.edu/college/chemistry/chem-course/trialrun.html. A corrected copy of the case study (http://www.niagara.edu/~/dflame/flame1.html) along with other relevant files can be found at http://www.niagara.edu/~tjz/cases.html. The “Flame” paper (Flame1.htm 20 Kbytes) presented a scenario/case for students to use to discover the thermodynamic principles and assumptions involved when estimating flame temperatures for common fuels. The mechanism for this chemical education experiment was inter- and intra-collegiate interaction by e-mail. The entire online activity demonstrated that cooperative learning can be implemented intercollegially for a physical chemistry course. Here, in this paper, we (1) describe the background leading to the experiment, (2) list the goals and objectives of the project, (3) assess the learning process demonstrated by students during this online course segment, (4) speculate on the significance of the project, and (5) offer suggestions for other mini-online course segments based on student and faculty assessment of the process. The results from the physical chemistry online course segment are placed in the context of preparation for a full online course held during the Spring 1996 semester. URLs for various course materials are included in this paper.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s00897960032a
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Online Cooperative Learning in Physical Chemistry (1997)
    Springer
    The chemical educator 2 (1997), S. 1-21 
    Details
    ISSN: 1430-4171
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The use of cooperative learning in an online setting is examined using the online segment of a recently offered physical chemistry course as an example. The nature and function of classical, face-to-face cooperative learning are outlined. The online course segment is outlined and is analyzed with regard to the criteria for classical cooperative learning. Though this specific course segment functioned poorly when taught as online cooperative learning, it is possible to structure online courses to take advantage of the strengths of cooperative learning. The possible structure and function of an online cooperative learning community are explored, concluding with a specific model for online cooperative learning.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s00897970107a
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Computer Software Reviews. Scientist (1994)
    s.l. : American Chemical Society
    Journal of chemical information and modeling 34 (1994), S. 686-687 
    Details
    ISSN: 1520-5142
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ci00019a606
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    What chemists (or chemistry students) need to know about computing (1995)
    Springer
    Journal of science education and technology 4 (1995), S. 171-179 
    Details
    ISSN: 1573-1839
    Keywords: Chemists ; chemistry students ; computing
    Source: Springer Online Journal Archives 1860-2000
    Topics: Natural Sciences in General , Technology
    Notes: Abstract During the on-line conference, “Applications of Technology in Teaching Chemistry,” June 14-August 20, 1993, the topic “What Chemists (or Chemistry Students) Need to Know About Computing” generated considerable discussion. In this paper some of the key points of the discussion are collected and integrated with information from the literature. The key points developed here include: the computer as a tool for learning study, research, and communication; hardware, software, computing concepts and other teaching concerns; and the appropriate place for chemistry computer usage instruction. Some suggestions for access, implementation, and extent of implementation of useful skills for the chemist and chemistry student are given in the paper. The papers, graphics, discussion streams, and related materials from the on-line conference have been archived. Information on retrieving these documents and the documents themselves can be obtained through anonymous ftp: inform.umd.edu, Path: /Educational Resources/Faculty Resources and Support/Chemistry Conference (CHEMCONF).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02214057
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    STO-3G study of uracil, thymine, 5-fluorouracil, 5-methoxyuracil, and their 4-hydroxytautomeric forms (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 639-647 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio molecular orbital calculations with an STO-3G basis have been performed to investigate the energetics and electronic properties of some 5-substituted uracils and their 4-OH tautomer forms with R including F, CH3, and OMe. In all cases, the diketo form is more stable. An excellent linear correlation between the calculated and experimental ionization potentials was found.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220313
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  • 8
    Electronic Resource
    Electronic Resource
    Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 323-329 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Normal-mode vibrational frequencies were obtained for uracil and 4-hydroxyuracil with the MINDO/3 SCF method. MINDO/3 vibrational frequencies and the moments of inertia for STO-3G optimized geometries yielded a ΔST0 for U ⇄ U* of 1.06 e.u./mol by standard statistical thermodynamic equations. ΔGT0 is then 6.29 kcal/mol in the gas phase for U ⇄ U*. The reaction field continuum model of solvent effect lowers ΔGT0 to 5.3 kcal/mol in aqueous solution. The tautomeric equilibrium constant in solution is then 1.3 × 10-4, in good agreement with experimental values.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180146
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    Paper (German National Licenses)
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  • 9
    Electronic Resource
    Electronic Resource
    Optimum geometries and relative energies for cytosine, thymine, uracil, the imino tautomer of cytosine, the enol tautomer of thymine, and the enol tautomer of uracil by the MINDO/2 SCF MO method (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 851-860 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A MINDO/2 SCF MO geometry optimization of cytosine (C), thymine (T), uracil (U), the imino tautomer of cytosine (C*), the enol tautomer of thymine (T*), and the enol tautomer of uracil (U*)was made. The optimized geometries for cytosine, thymine, and uracil agree well with crystallographic data. The optimized geometries for the tautomers show the correct trends in bond lengthening and bond angle except for the C4 - O4 length and C4 - O4 - H angle of T* and U*. The energies of tautomerization were found to be 10.3, -9.0, and -14.2 kcal/mol for C⇌C*, T⇌T*, and U⇌U*, respectively, when optimized geometries are used. The overestimation of the C4 - O4 - H angle is speculated to arise because of an inadequacy in the parametrization of the one-center integrals in MINDO/2.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140615
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  • 10
    Electronic Resource
    Electronic Resource
    Uracil and the tautomer 4-hydroxyuracil: An ab initio study with geometry optimization (1981)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 19 (1981), S. 171-177 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio STO-3G geometries and relative energies for uracil (U) and the tautomer 4-hydroxyuracil (U*) were obtained with the HONDO program utilizing the rapidly convergent method of Murtaugh and Sargent for geometry optimization. ΔE for U⇄U* is 6.61 kcal/mole. The reaction field continuum model for solvent effect indicates a preferential stabilization of U* by 1.0 kcal/mole. The calculated gas phase Kt and solution Kt for U⇄U* are 1.44×10-5 and 1.3×10-4, respectively.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560190115
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