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  • Articles  (370)
  • Biochemistry  (370)
  • Computational Chemistry and Molecular Modeling  (366)
  • 2005-2009  (3)
  • 1980-1984  (367)
  • Computer Science  (370)
  • 1
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    Quantum dynamics of chemical reactions (2008)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2008-08-09
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Clary, David C -- New York, N.Y. -- Science. 2008 Aug 8;321(5890):789-91. doi: 10.1126/science.1157718.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK. david.clary@chem.ox.ac.uk〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/18687951" target="_blank"〉PubMed〈/a〉
    Keywords: Biochemical Phenomena ; Biochemistry ; Chemical Phenomena ; *Chemistry ; Enzymes/chemistry/metabolism ; Mathematics ; Models, Chemical ; *Quantum Theory ; Thermodynamics
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 2
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    Theoretical possibilities. Challenges in theoretical chemistry. Introduction (2008)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2008-08-09
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Fahrenkamp-Uppenbrink, Julia -- Szuromi, Phil -- Yeston, Jake -- Coontz, Robert -- New York, N.Y. -- Science. 2008 Aug 8;321(5890):783. doi: 10.1126/science.321.5890.783.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/18687948" target="_blank"〉PubMed〈/a〉
    Keywords: Biochemical Phenomena ; Biochemistry ; Chemical Phenomena ; *Chemistry ; Computer Simulation ; Models, Chemical
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 3
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    Chemistry. Quantum chemistry of complex systems (2006)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 2006-10-14
    Description: 〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Clary, David C -- New York, N.Y. -- Science. 2006 Oct 13;314(5797):265-6.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Physical and Theoretical Chemistry, University of Oxford, Oxford OX1 3QZ, UK. david.clary@chem.ox.ac.uk〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/17038614" target="_blank"〉PubMed〈/a〉
    Keywords: Biochemical Phenomena ; Biochemistry ; Chemical Phenomena ; *Chemistry ; Electrons ; Molecular Biology ; Photochemistry ; Proteins/chemistry ; *Quantum Theory
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 4
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    Pyrolysis mass spectrometry of complex organic materials (1984)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1984-10-19
    Description: Pyrolysis mass spectrometry in combination with computerized multivariate statistical analysis enables qualitative and quantitative analysis of nonvolatile organic materials containing molecular assemblies of a complexity and size far beyond the capabilities of direct mass spectrometry. The state of the art in pyrolysis mass spectrometry techniques is illustrated through specific applications, including structural determination and quality control of synthetic polymers, quantitative analysis of polymer mixtures, classification and structural characterization of fossil organic matter, and nonsupervised numerical extraction of component patterns from complex biological samples.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Meuzelaar, H L -- Windig, W -- Harper, A M -- Huff, S M -- McClennen, W H -- Richards, J M -- New York, N.Y. -- Science. 1984 Oct 19;226(4672):268-74.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/6484572" target="_blank"〉PubMed〈/a〉
    Keywords: Biochemical Phenomena ; Biochemistry ; Chemical Phenomena ; Chemistry ; Coal ; Enterobacteriaceae/analysis/isolation & purification ; Hot Temperature ; Mass Spectrometry/*methods ; Polymers
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 5
    Electronic Resource
    Electronic Resource
    The C4H4CO potential surface. Reactions involving bicyclo[2.1.0]pentenone (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 129-133 
    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 and MINDO/3 calculations were used to study the photochemical formation, thermal rearrangements, and dissociation of bicyclo[2.1.0]pentenone. The “forbidden” thermal conversion to cyclopentadienone requires little activation, which accounts for the low kinetic stability of bicyclo[2.1.0]pentenone. The theoretical results seem to be compatible with the available experimental evidence for the tri-tert-butyl-substituted systems and suggest an explanation for observed differences in reactivity.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010204
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  • 6
    Electronic Resource
    Electronic Resource
    On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 134-140 
    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: Several “core-deficient” small Gaussian basis sets were constructed and analyzed in terms of the balance requirements of functions that contribute predominantly to the core. Variations in the conformational energy barriers and geometrical parameters for ammonia and ethane, calculated with these basis sets, were analyzed with a gradient technique. A scheme for the reduction of the size of molecular basis sets is proposed.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010205
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  • 7
    Electronic Resource
    Electronic Resource
    A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree-Fock equations (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 178-180 
    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: Unrestricted Hartree-Fock (UHF) SCF-MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C2H4) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface calculated without extrapolation of the density matrix and by using the final density matrix of a neighboring point as the initial guess for the density matrix for the new point gave a smooth potential curve without any kinks or erratic pattern. Therefore, the density extrapolation technique should be used with particular caution in UHF calculations.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010210
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  • 8
    Electronic Resource
    Electronic Resource
    The torsional potential function for n-butane (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 181-184 
    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 energies of four different conformations for n-butane were calculated by the ab initio method using an STO-3G basis set. Fully relaxed molecular geometries obtained from molecular mechanics (MM2) were used. The two energy minima [anti (C2h), gauche (C2)] and the two maxima (C2, C2v) had the following relative energies: 0.0, 0.88, 3.56, 5.99 kcal/mole. These are approximate Hartree-Fock numbers. It is estimated that inclusion of electron correlation in the calculation would lower the last number to about 5.1 kcal/mole while leaving the first three values essentially unchanged.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010211
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  • 9
    Electronic Resource
    Electronic Resource
    Masthead (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980) 
    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.540010301
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  • 10
    Electronic Resource
    Electronic Resource
    The structure of carbon trioxide (1980)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 1 (1980), S. 199-203 
    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: Open (1) and cyclic (2) singlet forms of CO3 were investigated by means of ab initio calculations. At the highest level of theory employed, MP2/6-31G* (which includes the effects of electron correlation), 2 was indicated to be much more stable than 1 and thermodynamically stable toward dissociation into CO2 and O(3P). The open form 1 has a long O—O bond and can be regarded as a weak dative complex between CO2 and a singlet oxygen atom.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540010215
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