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There are 3560 results for: content related to: Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation

  1. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 862–869, György G. Ferenczy

    Article first published online : 3 JAN 2013, DOI: 10.1002/jcc.23209

  2. Molecular orbital theory of the properties of inorganic and organometallic compounds 5. Extended basis sets for first-row transition metals

    Journal of Computational Chemistry

    Volume 8, Issue 6, September 1987, Pages: 861–879, K. D. Dobbs and W. J. Hehre

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540080614

  3. Systematic study of the lowest energy states of Pd, Pd2, and Pd3

    International Journal of Quantum Chemistry

    Volume 61, Issue 3, 1997, Pages: 515–523, Jorge M. Seminario, Angélica G. Zacarías and Miguel Castro

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)61:3<515::AID-QUA19>3.0.CO;2-7

  4. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions

    Reviews in Computational Chemistry, Volume 1

    David Feller, Ernest R. Davidson, Pages: 1–43, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125786.ch1

  5. Applications of the group-function theory to the field of materials science

    International Journal of Quantum Chemistry

    Volume 60, Issue 1, 5 October 1996, Pages: 617–634, Luis Seijo and Zoila Barandiarán

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)60:1<617::AID-QUA59>3.0.CO;2-3

  6. A systematic preparation of new contracted Gaussian-type orbitals. IX [54/5], [64/5], [64/6], [74/6], [74/7] and MAXI-1–MAXI-5 from Li to Ne

    Journal of Computational Chemistry

    Volume 6, Issue 3, June 1985, Pages: 237–248, Hiroshi Tatewaki

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540060311

  7. Bond critical points in the electronic structures of binary hydrides

    International Journal of Quantum Chemistry

    Volume 29, Issue 4, April 1986, Pages: 959–973, K. E. Edgecombe and R. J. Boyd

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560290432

  8. 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

    Article first published online : 1 SEP 2004, DOI: 10.1002/jcc.540070313

  9. Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (n = 0–4)

    Journal of Computational Chemistry

    Volume 13, Issue 8, October 1992, Pages: 919–934, Volker Jonas, Gernot Frenking and Manfred T. Reetz

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540130802

  10. Compact contracted Gaussian-type basis sets for halogen atoms. Basis-set superposition effects on molecular properties

    Journal of Computational Chemistry

    Volume 5, Issue 2, April 1984, Pages: 146–161, Jan Andzelm, Mariusz Kłobukowski and Elżbieta Radzio-Andzelm

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540050205

  11. Molecular orbital theory of the properties of inorganic and organometallic compounds. 6. Extended basis sets for second-row transition metals

    Journal of Computational Chemistry

    Volume 8, Issue 6, September 1987, Pages: 880–893, K. D. Dobbs and W. J. Hehre

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540080615

  12. Compact contracted gaussian-type basis sets from Li to Ne

    International Journal of Quantum Chemistry

    Volume 18, Issue S14, 10/20 March 1980, Pages: 93–106, Hiroshi Tatewaki and Sigeru Huzinaga

    Article first published online : 19 JUN 2009, DOI: 10.1002/qua.560180812

  13. Fitted electronic density functions from H to Rn for use in quantum similarity measures: cis-diamminedichloroplatinum(II) complex as an application example

    Journal of Computational Chemistry

    Volume 20, Issue 9, 15 July 1999, Pages: 911–920, Lluís Amat and Ramon Carbó-Dorca

    Article first published online : 21 MAY 1999, DOI: 10.1002/(SICI)1096-987X(19990715)20:9<911::AID-JCC2>3.0.CO;2-O

  14. Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2

    Journal of Computational Chemistry

    Volume 4, Issue 3, Autumn (Fall) 1983, Pages: 350–361, M. Klobukowski

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540040310

  15. The History and Evolution of Gaussian Basis Sets

    Israel Journal of Chemistry

    Volume 33, Issue 4, 1993, Pages: 357–367, Isaiah Shavitt

    Article first published online : 21 NOV 2013, DOI: 10.1002/ijch.199300044

  16. A systematic preparation of new contracted Gaussian-type orbital sets. III. Second-row atoms from Li through ne

    Journal of Computational Chemistry

    Volume 1, Issue 3, Autumn (Fall) 1980, Pages: 205–228, Hiroshi Tatewaki and Sigeru Huzinaga

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540010302

  17. Applications of spectral-Representation model as a potential method for Cu clusters

    Journal of Computational Chemistry

    Volume 17, Issue 8, June 1996, Pages: 1056–1067, Hiroshi Tatewaki, Shinichi Katsuki, Yoshiko Sakai and Eisaku Miyoshi

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199606)17:8<1056::AID-JCC13>3.0.CO;2-C

  18. Basis sets for geometry optimizations of second-row transition metal inorganic and organometallic complexes

    Journal of Computational Chemistry

    Volume 12, Issue 8, October 1991, Pages: 923–933, Andrew L. Sargent and Michael B. Hall

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540120804

  19. Gaussian basis sets for the fourth-row main group elements, In–Xe

    Journal of Computational Chemistry

    Volume 4, Issue 2, Summer 1983, Pages: 181–186, Ann Strömberg, Odd Gropen and Ulf Wahlgren

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540040210

  20. Pseudopotential Calculations of Transition Metal Compounds: Scope and Limitations

    Reviews in Computational Chemistry, Volume 8

    Gernot Frenking, Iris Antes, Marlis Böhme, Stefan Dapprich, Andreas W. Ehlers, Volker Jonas, Arndt Neuhaus, Michael Otto, Ralf Stegmann, Achim Veldkamp, Sergei F. Vyboishchikov, Pages: 63–144, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125854.ch2