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There are 11376 results for: content related to: Effective Hamiltonian approach to catalytic activity of transition metal complexes

  1. Approximate solution of the representability problem

    International Journal of Quantum Chemistry

    Volume 85, Issue 1, 2001, Pages: 1–17, A. I. Panin

    Article first published online : 10 JUL 2001, DOI: 10.1002/qua.1094

  2. Gamow dyads and expectation values

    International Journal of Quantum Chemistry

    Volume 81, Issue 5, 2001, Pages: 307–320, M. Gadella and R. Laura

    Article first published online : 12 FEB 2001, DOI: 10.1002/1097-461X(2001)81:5<307::AID-QUA1000>3.0.CO;2-5

  3. Algebraic solutions for point groups: The octahedral group for the group chain OTC3

    International Journal of Quantum Chemistry

    Volume 83, Issue 5, 2001, Pages: 259–270, Peng-Dong Fan

    Article first published online : 10 MAY 2001, DOI: 10.1002/qua.1079

  4. Trial wave functions for multielectron atoms

    International Journal of Quantum Chemistry

    Volume 81, Issue 6, 2001, Pages: 389–408, Silviu Guiasu

    Article first published online : 12 FEB 2001, DOI: 10.1002/1097-461X(2001)81:6<389::AID-QUA1009>3.0.CO;2-P

  5. Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods

    International Journal of Quantum Chemistry

    Volume 84, Issue 1, 2001, Pages: 39–47, A. M. Tokmachev and A. L. Tchougréeff

    Article first published online : 20 JUN 2001, DOI: 10.1002/qua.1305

  6. Effect of dimensionality of a crystal lattice on the properties of a localized impurity

    International Journal of Quantum Chemistry

    Volume 79, Issue 2, 2000, Pages: 57–74, S. Olszewski, M. Baszczak and T. Kwiatkowski

    Article first published online : 19 JUN 2000, DOI: 10.1002/1097-461X(2000)79:2<57::AID-QUA1>3.0.CO;2-C

  7. Numerical electronic structure calculations for atoms. II. Generalized variable transformation and relativistic calculations

    International Journal of Quantum Chemistry

    Volume 76, Issue 4, 2000, Pages: 473–499, Dirk Andrae, Markus Reiher and Juergen Hinze

    Article first published online : 24 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:4<473::AID-QUA1>3.0.CO;2-#

  8. Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations

    International Journal of Quantum Chemistry

    Volume 85, Issue 4-5, 2001, Pages: 225–238, M. Tommasini, V. Chernyak and S. Mukamel

    Article first published online : 9 AUG 2001, DOI: 10.1002/qua.1528

  9. A novel approach for calculating correlation energy based on the two-electron density matrix formalism

    International Journal of Quantum Chemistry

    Volume 84, Issue 1, 2001, Pages: 32–38, Imre Bálint, Gergely Dezső and Iván Gyémánt

    Article first published online : 20 JUN 2001, DOI: 10.1002/qua.1304

  10. Spectra of charged solitons and temperature dependence of the mobility of neutral solitons in trans-polyacetylene

    International Journal of Quantum Chemistry

    Volume 80, Issue 2, 2000, Pages: 153–183, Wolfgang Förner

    Article first published online : 8 SEP 2000, DOI: 10.1002/1097-461X(2000)80:2<153::AID-QUA11>3.0.CO;2-0

  11. On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. III. Auxiliary functions equation image and equation image

    International Journal of Quantum Chemistry

    Volume 86, Issue 5, 2002, Pages: 440–449, I. I. Guseinov and B. A. Mamedov

    Article first published online : 22 OCT 2001, DOI: 10.1002/qua.10045

  12. Mutual conversion of three flavors of Gaussian type orbitals

    International Journal of Quantum Chemistry

    Volume 90, Issue 1, 2002, Pages: 227–243, Richard J. Mathar

    Article first published online : 2 JAN 2002, DOI: 10.1002/qua.10085

  13. Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals

    International Journal of Quantum Chemistry

    Volume 76, Issue 3, 2000, Pages: 464–472, Michael P. Barnett

    Article first published online : 17 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:3<464::AID-QUA15>3.0.CO;2-E

  14. Algebraic solutions for point groups: Cubic groups G in the group chain GTD2C2

    International Journal of Quantum Chemistry

    Volume 76, Issue 5, 2000, Pages: 585–599, Jin-Quan Chen, Peng-Dong Fan and Josef Paldus

    Article first published online : 24 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:5<585::AID-QUA1>3.0.CO;2-N

  15. Analytical Hartree–Fock gradients for periodic systems

    International Journal of Quantum Chemistry

    Volume 82, Issue 1, 2001, Pages: 1–13, K. Doll, V. R. Saunders and N. M. Harrison

    Article first published online : 12 FEB 2001, DOI: 10.1002/1097-461X(2001)82:1<1::AID-QUA1017>3.0.CO;2-W

  16. Exact solution of the relativistic dynamics of a spin-½ particle moving in a homogeneous magnetic field

    International Journal of Quantum Chemistry

    Volume 82, Issue 5, 2001, Pages: 209–217, Sambhu N. Datta and Anirban Misra

    Article first published online : 9 APR 2001, DOI: 10.1002/qua.1035

  17. Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. VI

    International Journal of Quantum Chemistry

    Volume 84, Issue 4, 2001, Pages: 389–400, Shigeru Arimoto, Mark Spivakovsky, Hiromu Ohno, Peter Zizler, Keith F. Taylor, Tokio Yamabe and Paul G. Mezey

    Article first published online : 26 JUN 2001, DOI: 10.1002/qua.1075

  18. Recent progress in the accurate and rapid evaluation of all Coulomb integrals over slater-type orbitals

    International Journal of Quantum Chemistry

    Volume 84, Issue 5, 2001, Pages: 580–591, Hassan Safouhi and Philip Hoggan

    Article first published online : 26 JUL 2001, DOI: 10.1002/qua.1412

  19. Analytical gradients for Singer's multicenter n-electron explicitly correlated Gaussians

    International Journal of Quantum Chemistry

    Volume 82, Issue 4, 2001, Pages: 151–159, Mauricio Cafiero and Ludwik Adamowicz

    Article first published online : 27 MAR 2001, DOI: 10.1002/qua.1034

  20. Some observations on P.-O. Löwdin's definition of a molecule

    International Journal of Quantum Chemistry

    Volume 90, Issue 1, 2002, Pages: 66–79, Brian Sutcliffe

    Article first published online : 3 DEC 2001, DOI: 10.1002/qua.1819