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There are 24444 results for: content related to: Basis set dependence of ab-initio calculated vibration frequencies

  1. Ab-initioSCF investigation of glycolic acid

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 505–515, Michaela Flock and Michael Ramek

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440846

  2. On the role of polarization functions in SCF calculations of glycine and related systems with intramolecular hydrogen bonding

    International Journal of Quantum Chemistry

    Volume 44, Issue S19, 14/21 March 1992, Pages: 15–26, Michael Ramek and Vincent K. W. Cheng

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440706

  3. Ab initio and molecular mechanics conformational analysis of neutral L-proline

    International Journal of Quantum Chemistry

    Volume 65, Issue 6, 1997, Pages: 1033–1045, Michael Ramek, Anne-Marie Kelterer and Sonja Nikolić

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:6<1033::AID-QUA2>3.0.CO;2-W

  4. Systematic ab initioSCF conformational analysis of indol-3-ylacetic acid phytohormone (auxin): Comparison with experiment and molecular mechanics calculations

    International Journal of Quantum Chemistry

    Volume 56, Issue S22, 25 February/4 March 1995, Pages: 75–81, Michael Ramek, Sanja Tomić and Biserka Kojić-Prodić

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560708

  5. Intramolecular hydrogen bonding in neutral glycine, β-alanine, γ-aminobutyric acid, and δ-aminopentane acid

    International Journal of Quantum Chemistry

    Volume 38, Issue S17, 17/24 March 1990, Pages: 45–53, Michael Ramek

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560381708

  6. Ab initio SCF investigation of the potential energy surface of 4-aminobutanol

    International Journal of Quantum Chemistry

    Volume 48, Issue S27, 13/20 March 1993, Pages: 479–490, Anne-Marie Kelterer and Michael Ramek

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560480846

  7. Basic conformers in β-peptides

    Biopolymers

    Volume 50, Issue 2, August 1999, Pages: 167–184, Kerstin Möhle, Robert Günther, Michael Thormann, Norbert Sewald and Hans-Jörg Hofmann

    Article first published online : 21 JUN 1999, DOI: 10.1002/(SICI)1097-0282(199908)50:2<167::AID-BIP6>3.0.CO;2-M

  8. Density-functional methods for the study of the ground-state vibrations of the guanidinium ion

    International Journal of Quantum Chemistry

    Volume 61, Issue 4, 1997, Pages: 725–739, A. L. Magalhães and J. A. N. F. Gomes

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:4<725::AID-QUA16>3.0.CO;2-4

  9. MP2 and DFT study of IR spectra of TCNE-methylsubstituted benzene complexes: Is charge transfer important?

    International Journal of Quantum Chemistry

    Volume 110, Issue 9, 5 August 2010, Pages: 1712–1728, Ondrej Kysel, Šimon Budzák, Pavel Mach and Miroslav Medved̆

    Article first published online : 9 SEP 2009, DOI: 10.1002/qua.22321

  10. Effect of electron correlation on theoretical vibrational frequencies

    Journal of Computational Chemistry

    Volume 3, Issue 2, Summer 1982, Pages: 234–250, Robert F. Hout Jr., Beverly A. Levi and Warren J. Hehre

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540030216

  11. Study of hydrogen bonding interactions relevant to biomolecular structure and function

    Journal of Computational Chemistry

    Volume 13, Issue 9, November 1992, Pages: 1151–1169, Ya-Jun Zheng and Kenneth M. Merz Jr.

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540130916

  12. DFT study of the physicochemical characteristics and spectral behavior of new 8-substituted 1,3,7-trimethylxanthines

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1384–1393, Stancho Stanchev, Javor Mitkov, Maya Georgieva and Alexander Zlatkov

    Article first published online : 28 AUG 2012, DOI: 10.1002/qua.24320

  13. The 1:1 glycine zwitterion-water complex: An ab initio electronic structure study

    Journal of Computational Chemistry

    Volume 17, Issue 3, February 1996, Pages: 338–349, Yanbo Ding and Karsten Krogh-Jespersen

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199602)17:3<338::AID-JCC8>3.0.CO;2-W

  14. Comparison of Hydrogen Bonds in FH—CO and FH—OC Weakly Bound Dimer Complexes

    Journal of the Chinese Chemical Society

    Volume 52, Issue 5, October 2005, Pages: 853–861, Cheng Chen, Shyh-Jong Chen and Yaw-Shun Hong

    Article first published online : 25 SEP 2013, DOI: 10.1002/jccs.200500120

  15. Conformers of gaseous protonated glycine

    Journal of Computational Chemistry

    Volume 19, Issue 16, December 1998, Pages: 1862–1876, Kui Zhang and Alice Chung-Phillips

    Article first published online : 6 JAN 1999, DOI: 10.1002/(SICI)1096-987X(199812)19:16<1862::AID-JCC7>3.0.CO;2-J

  16. The Ionization of Alkanes

    Israel Journal of Chemistry

    Volume 23, Issue 1, 1983, Pages: 21–36, Willem J. Bouma, Dieter Poppinger and Leo Radom

    Article first published online : 21 NOV 2013, DOI: 10.1002/ijch.198300004

  17. Study of Superelectrophiles

    Superelectrophiles and Their Chemistry

    George A. Olah, Douglas A. Klumpp, Pages: 17–80, 2007

    Published Online : 11 APR 2007, DOI: 10.1002/9780470185124.ch2

  18. Rotational barriers of disilane, hexafluorodisilane, and hexamethyldisilane: Ab initio, density functional, and molecular mechanics (MM3) studies

    Journal of Computational Chemistry

    Volume 18, Issue 12, September 1997, Pages: 1523–1533, Soo Gyeong Cho, One Kwon Rim and Gyoosoon Park

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199709)18:12<1523::AID-JCC9>3.0.CO;2-L

  19. An approach to evaluation of 19F-NMR chemical shifts via basis functions analysis in fluorinated small compounds

    Concepts in Magnetic Resonance Part A

    Volume 40A, Issue 4, August 2012, Pages: 192–204, Hossein Pasha Ebrahimi and Mohsen Tafazzoli

    Article first published online : 28 AUG 2012, DOI: 10.1002/cmr.a.21238

  20. Intramolecular hydrogen bonding of δ-hydroxypentanoic acid

    International Journal of Quantum Chemistry

    Volume 56, Issue S29, 25 February/4 March 1995, Pages: 585–592, Michaela Flock

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560862