Search Results

There are 10053 results for: content related to: Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation

  1. Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation

    Journal of Computational Chemistry

    Volume 34, Issue 10, 5 April 2013, Pages: 854–861, György G. Ferenczy

    Version of Record online : 28 DEC 2012, DOI: 10.1002/jcc.23210

  2. 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

  3. The self-consistent nonorthogonal group function approach in reduced basis frozen-core calculations

    International Journal of Quantum Chemistry

    Volume 57, Issue 3, 5 February 1996, Pages: 361–367, György G. Ferenczy

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)57:3<361::AID-QUA9>3.0.CO;2-W

  4. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540080614

  5. 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

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

  6. 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

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

  7. Ab-initio simulations of materials using VASP: Density-functional theory and beyond

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2044–2078, Jürgen Hafner

    Version of Record online : 11 JUL 2008, DOI: 10.1002/jcc.21057

  8. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540060311

  9. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540120804

  10. 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

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560290432

  11. 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

  12. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540130802

  13. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540050205

  14. 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

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540080615

  15. 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

    Version of Record online : 19 JUN 2009, DOI: 10.1002/qua.560180812

  16. Improved model core potentials for the second- and third-row transition metals

    Journal of Computational Chemistry

    Volume 25, Issue 9, 15 July 2004, Pages: 1206–1213, Christopher C. Lovallo and Mariusz Klobukowski

    Version of Record online : 15 APR 2004, DOI: 10.1002/jcc.20044

  17. Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study

    Journal of Computational Chemistry

    Volume 29, Issue 13, October 2008, Pages: 2302–2310, Ilka Hegemann, Andreas Schwaebe and Karin Fink

    Version of Record online : 11 JUN 2008, DOI: 10.1002/jcc.21043

  18. Observation-driven Bayesian Filtering for Global Location Estimation in the Field Area

    Journal of Field Robotics

    Volume 30, Issue 4, July/August 2013, Pages: 489–518, Tao He and Shigeo Hirose

    Version of Record online : 7 MAY 2013, DOI: 10.1002/rob.21458

  19. A systematic preparation of new contracted Gaussian-type orbital sets. VIII. MINI-1 and MIDI-1 sets for Ga through Cd

    Journal of Computational Chemistry

    Volume 3, Issue 1, Spring 1982, Pages: 6–13, Yoshiko Sakai, Hiroshi Tatewaki and Sigeru Huzinaga

    Version of Record online : 7 SEP 2004, DOI: 10.1002/jcc.540030103

  20. Some aspects of the model potential method

    International Journal of Quantum Chemistry

    Volume 14, Issue 5, November 1978, Pages: 623–634, Germund Höujer and Johnson Chung

    Version of Record online : 19 OCT 2004, DOI: 10.1002/qua.560140509