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There are 943704 results for: content related to: ZnO clusters models: An AM 1 and MNDO study

  1. On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges

    Journal of Computational Chemistry

    Volume 11, Issue 8, September 1990, Pages: 909–923, M. Orozco and F. J. Luque

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540110803

  2. PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods

    Journal of Computational Chemistry

    Volume 23, Issue 16, December 2002, Pages: 1601–1622, Matthew P. Repasky, Jayaraman Chandrasekhar and William L. Jorgensen

    Article first published online : 18 OCT 2002, DOI: 10.1002/jcc.10162

  3. Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens

    Journal of Computational Chemistry

    Volume 25, Issue 1, 15 January 2004, Pages: 138–150, Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky and William L. Jorgensen

    Article first published online : 5 NOV 2003, DOI: 10.1002/jcc.10356

  4. Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted phenolate ions in the gas phase by means of MINDO/3, MNDO, and AM1

    Journal of Computational Chemistry

    Volume 11, Issue 3, April 1990, Pages: 269–290, R. Voets, J.-P. Fraņois, J. M. L. Martin, J. Mullens, J. Yperman and L. C. Van Poucke

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540110302

  5. Proton affinities of molecules containing nitrogen and oxygen: comparing ab initio and semiempirical results to experiments

    International Journal of Quantum Chemistry

    Volume 43, Issue 6, 10 August 1992, Pages: 783–800, Judy L. Ozment and Ann M. Schmiedekamp

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560430606

  6. Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1

    Journal of Computational Chemistry

    Volume 11, Issue 1, January/February 1990, Pages: 94–104, Steven R. Kass

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540110112

  7. Quantum chemical study of the electronic and conformational characteristics of adenosine and 8-substituted derivatives: Functional implications in the mechanism of reaction of adenosine deaminase

    Journal of Pharmaceutical Sciences

    Volume 79, Issue 2, February 1990, Pages: 133–137, Modesto Orozco, Carmen Lluis, Josefa Mallol, Enric I. Canela and Rafael Franco

    Article first published online : 17 SEP 2006, DOI: 10.1002/jps.2600790212

  8. Calculations of molecular vibrational frequencies using semiempirical methods

    Journal of Computational Chemistry

    Volume 12, Issue 8, October 1991, Pages: 948–952, Michael B. Coolidge, John E. Marlin and James J. P. Stewart

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540120807

  9. A theoretical study of the ground-state potential surface of guanine and its binding with oxygen and water

    International Journal of Quantum Chemistry

    Volume 42, Issue 6, 20 June 1992, Pages: 1659–1668, C. Santhosh and P. C. Mishra

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560420605

  10. Comparison of MNDO to tight-binding, total-energy methods for surface atomic structure determination: Aluminum phosphide (110)

    International Journal of Quantum Chemistry

    Volume 44, Issue 4, 15 October 1992, Pages: 533–542, T. J. Godin and John P. LaFemina

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440411

  11. Comparison between some semi-empirical and ab initio Hartree–Fock models for the description of amides (formamide revisited)

    Journal of Physical Organic Chemistry

    Volume 3, Issue 11, November 1990, Pages: 711–722, J. N. Louwen and L. W. Jenneskens

    Article first published online : 12 OCT 2004, DOI: 10.1002/poc.610031104

  12. Theoretical calculations of β-lactam antibiotics. III. AM1, MNDO, and MINDO/3 calculations of hydrolysis of β-lactam compound (azetidin-2-one ring)

    Journal of Computational Chemistry

    Volume 13, Issue 6, July/August 1992, Pages: 681–692, J. Frau, J. Donoso, F. Muñoz and F. García Blanco

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540130603

  13. Theoretical study of the proton affinities of 2-, 3-, and 4-monosubstituted pyridines in the gas phase by means of MINDO/3, MNDO, and AM1

    Journal of Computational Chemistry

    Volume 10, Issue 4, June 1989, Pages: 449–467, R. Voets, J.-P. François, J. M. L. Martin, J. Mullens, J. Yperman and L. C. Van Poucke

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540100403

  14. Electron donor-acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactions

    Journal of Computational Chemistry

    Volume 9, Issue 5, July/August 1988, Pages: 539–553, William A. Glauser, Douglas J. Raber and Brian Stevens

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540090512

  15. Suitability of the PM3-derived molecular electrostatic potentials

    Journal of Computational Chemistry

    Volume 14, Issue 7, July 1993, Pages: 799–808, Carlos Alemán, F.J. Luque and M. Orozco

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540140706

  16. Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians

    Journal of Computational Chemistry

    Volume 16, Issue 5, May 1995, Pages: 563–575, Modesto Orozco, M. Bachs and F. J. Luque

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540160505

  17. A combined quantum chemical/molecular mechanical study of hydrogen-bonded systems

    International Journal of Quantum Chemistry

    Volume 44, Issue 5, 5 November 1992, Pages: 897–930, V. V. Vasilyev, A. A. Bliznyuk and A. A. Voityuk

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440517

  18. [4]Paracyclophane: MNDO and STO-3G molecular structure and strain energy

    Journal of Physical Organic Chemistry

    Volume 3, Issue 5, May 1990, Pages: 295–300, Leonardus W. Jenneskens, Jaap N. Louwen, Willem H. De Wolf and Friedrich Bickelhaupt

    Article first published online : 12 OCT 2004, DOI: 10.1002/poc.610030505

  19. Improved semiempirical heats of formation through the use of bond and group equivalents

    Journal of Computational Chemistry

    Volume 23, Issue 4, March 2002, Pages: 498–510, Matthew P. Repasky, Jayaraman Chandrasekhar and William L. Jorgensen

    Article first published online : 25 JAN 2002, DOI: 10.1002/jcc.10023

  20. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

    Journal of Computational Chemistry

    Volume 11, Issue 6, July 1990, Pages: 700–733, Martin J. Field, Paul A. Bash and Martin Karplus

    Article first published online : 7 SEP 2004, DOI: 10.1002/jcc.540110605