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There are 17725 results for: content related to: Atomic charges derived from electrostatic potentials: A detailed study

  1. General and theoretical aspects of amidines and related compounds

    Amidines and Imidates: Volume 2 (1991)

    Günter Häfelinger, Frank K. H. Kuske, Pages: 1–100, 2010

    Published Online : 22 FEB 2010, DOI: 10.1002/9780470772478.ch1

  2. Molecular orbital theory of the properties of inorganic and organometallic compounds 4. Extended basis sets for third-and fourth-row, main-group elements

    Journal of Computational Chemistry

    Volume 7, Issue 3, June 1986, Pages: 359–378, K. D. Dobbs and W. J. Hehre

    Version of Record online : 1 SEP 2004, DOI: 10.1002/jcc.540070313

  3. Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets

    Chirality

    Volume 25, Issue 10, October 2013, Pages: 606–616, Kenneth B. Wiberg, Marco Caricato, Yi-Gui Wang and Patrick H. Vaccaro

    Version of Record online : 1 JUL 2013, DOI: 10.1002/chir.22184

  4. The Ionization of Alkanes

    Israel Journal of Chemistry

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

    Version of Record online : 21 NOV 2013, DOI: 10.1002/ijch.198300004

  5. Active space and basis set effects in CASPT2 models of the 1,3-butadiene-ethene cycloaddition and the 1,3-butadiene dimerization

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 989–1001, David L. A. Scarborough, Rika Kobayashi, Christopher D. Thompson and Ekaterina I. Izgorodina

    Version of Record online : 30 APR 2015, DOI: 10.1002/qua.24933

  6. The electronic structure of 4H-pyran-4-one and its sulfur analogues

    International Journal of Quantum Chemistry

    Volume 29, Issue 5, May 1986, Pages: 1503–1512, Paul Friedman and Leland C. Allen

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560290541

  7. Ab initio molecular orbital calculations for 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin

    Journal of Computational Chemistry

    Volume 14, Issue 11, November 1993, Pages: 1376–1384, Henry N. Po, Fillmore Freeman, Choonsun Lee and Warren J. Hehre

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540141114

  8. DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules

    Journal of Computational Chemistry

    Volume 33, Issue 16, 15 June 2012, Pages: 1421–1432, Anan Wu and Xin Xu

    Version of Record online : 12 APR 2012, DOI: 10.1002/jcc.22973

  9. Triazene: An ab initio Molecular-Orbital Study of Structure, Properties, and Hydrogen-Transfer Reaction Pathways

    Helvetica Chimica Acta

    Volume 69, Issue 7, 29 October 1986, Pages: 1627–1637, Minh-Tho Nguyen and Lienhard Hoesch

    Version of Record online : 25 OCT 2004, DOI: 10.1002/hlca.19860690717

  10. Barriers to rotation adjacent to double bonds. 4. Effect of basis set on structures, and of electron correlation on relative energies

    Journal of Computational Chemistry

    Volume 9, Issue 5, July/August 1988, Pages: 488–494, Kenneth B. Wiberg and Mark A. Murcko

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540090507

  11. A theoretical study of α-substituted cyclopropyl and isopropyl radicals

    Journal of Computational Chemistry

    Volume 6, Issue 4, August 1985, Pages: 274–281, M. H. Lien and A. C. Hopkinson

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540060403

  12. Theoretical study of “protonated pyruvate”: A methylhydroxycarbene—carbon dioxide complex—implications for the decarboxylation of pyruvic acid

    Journal of Computational Chemistry

    Volume 14, Issue 6, June 1993, Pages: 699–714, Kathryn E. Norris, George B. Bacskay and Jill E. Gready

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540140611

  13. A Theoretical Study on the Mechanism of the Cycloaddition Reaction between Alkylidenestannylene and Ethylene

    Chinese Journal of Chemistry

    Volume 23, Issue 5, May, 2005, Pages: 496–500, Lu Xiu-Hui, Yu Hai-Bin and Wu Wei-Rong

    Version of Record online : 14 JUN 2005, DOI: 10.1002/cjoc.200590496

  14. Übergangsstrukturen in pericyclischen Reaktionen von Kohlenwasserstoffen

    Angewandte Chemie

    Volume 104, Issue 6, Juni 1992, Pages: 711–739, Prof. Dr. Kendall N. Houk, Dr. Yi Li and Dr. Jeffrey D. Evanseck

    Version of Record online : 13 JAN 2006, DOI: 10.1002/ange.19921040606

  15. The 3-21G(N*) basis set: An economical polarized basis set for ab initio studies on nitrogen-containing molecules

    International Journal of Quantum Chemistry

    Volume 31, Issue 3, March 1987, Pages: 393–403, Noel V. Riggs and Leo Radom

    Version of Record online : 4 APR 2005, DOI: 10.1002/qua.560310310

  16. Transition Structures of Hydrocarbon Pericyclic Reactions

    Angewandte Chemie International Edition in English

    Volume 31, Issue 6, June 1992, Pages: 682–708, Prof. Dr. Kendall N. Houk, Dr. Yi Li and Dr. Jeffrey D. Evanseck

    Version of Record online : 22 DEC 2003, DOI: 10.1002/anie.199206821

  17. Salt or ion bridges in biological system: A study employing quantum and molecular mechanics

    Proteins: Structure, Function, and Bioinformatics

    Volume 6, Issue 2, 1989, Pages: 168–192, David W. Deerfield II, Hugh B. Nicholas Jr., Richard G. Hiskey and Lee G. Pedersen

    Version of Record online : 3 FEB 2004, DOI: 10.1002/prot.340060207

  18. Cadmium–carbon wavenumber analysis using B3LYP level theory calculations in investigations of dimethylcadmium decomposition

    Journal of Raman Spectroscopy

    Volume 41, Issue 1, January 2010, Pages: 106–112, Young Seok Kim, Yong Sun Won, Nicoló Omenetto and Timothy J. Anderson

    Version of Record online : 18 NOV 2009, DOI: 10.1002/jrs.2402

  19. Theoretical calculations

    Enols (1990)

    Zvi Rappoport, Pages: 1–74, 2010

    Published Online : 16 JAN 2010, DOI: 10.1002/9780470772294.ch1

  20. Acetaldehyde photochemistry: Testing the additivity assumption and polarized basis set effects

    International Journal of Quantum Chemistry

    Volume 29, Issue 3, March 1986, Pages: 519–526, J. S. Yadav and J. D. Goddard

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560290324