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There are 12535 results for: content related to: Quantum Theory Project

  1. Comparison of second-order orbital-dependent DFT correlation functionals

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2076–2087, Ireneusz Grabowski

    Article first published online : 27 MAY 2008, DOI: 10.1002/qua.21721

  2. Applications of Post-Hartree—Fock Methods: A Tutorial

    Reviews in Computational Chemistry, Volume 5

    Rodney J. Bartlett, John F. Stanton, Pages: 65–169, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125823.ch2

  3. Comparative study of errors in HeH interaction energy calculations

    International Journal of Quantum Chemistry

    Volume 68, Issue 5, 1998, Pages: 329–350, A. S. Shalabi, Kh. M. Eid, M. A. Kamel and A. A. El-Barbary

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)68:5<329::AID-QUA4>3.0.CO;2-X

  4. 13C carbonyl chemical shielding tensors: Comparing SCF, MBPT (2), and DFT predictions to experiment

    International Journal of Quantum Chemistry

    Volume 63, Issue 4, 1997, Pages: 875–894, Nick Gonzales and Jack Simons

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)63:4<875::AID-QUA8>3.0.CO;2-T

  5. Structure and properties of disiloxane: An ab initio and post-Hartree–Fock study

    International Journal of Quantum Chemistry

    Volume 108, Issue 12, 2008, Pages: 2088–2096, Afaf R. Al Derzi, Adriana Gregušová, Keith Runge and Rodney J. Bartlett

    Article first published online : 29 MAY 2008, DOI: 10.1002/qua.21720

  6. Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy

    Standard Article

    Handbook of High-resolution Spectroscopy

    Yukio Yamaguchi and Henry F. Schaefer

    Published Online : 15 SEP 2011, DOI: 10.1002/9780470749593.hrs006

  7. Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 271–290, M. Urban, Rodney J. Bartlett and S. A. Alexander

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440824

  8. Accurate Calculation of NMR Chemical Shifts

    Berichte der Bunsengesellschaft für physikalische Chemie

    Volume 99, Issue 8, August 1995, Pages: 1001–1008, Jürgen Gauss

    Article first published online : 18 MAR 2014, DOI: 10.1002/bbpc.199500022

  9. The ACES II program system

    International Journal of Quantum Chemistry

    Volume 44, Issue S26, 14/21 March 1992, Pages: 879–894, John F. Stanton, Jürgen Gauss, John D. Watts, Walter J. Lauderdale and Rodney J. Bartlett

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560440876

  10. Parameters, Calculation of Nuclear Magnetic Resonance

    Standard Article

    Encyclopedia of Analytical Chemistry

    Cynthia J. Jameson

    Published Online : 9 JAN 2014, DOI: 10.1002/9780470027318.a6109.pub2

  11. Crystal orbital study of polycarbonyl

    International Journal of Quantum Chemistry

    Volume 95, Issue 4-5, 2003, Pages: 638–642, Rafał Podeszwa and Rodney J. Bartlett

    Article first published online : 25 JUN 2003, DOI: 10.1002/qua.10655

  12. Structure and properties of NH52+: A dication with two 2-electron 3-center bonds

    International Journal of Quantum Chemistry

    Volume 70, Issue 4-5, 1998, Pages: 1003–1007, Janet E. Del Bene, John D. Watts and Rodney J. Bartlett

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1998)70:4/5<1003::AID-QUA46>3.0.CO;2-3

  13. Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory

    Journal of Computational Chemistry

    Volume 18, Issue 1, 15 January 1997, Pages: 20–27, Wim Klopper

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1

  14. Optimum structures and vibrational frequencies of (SIC)2 clusters

    International Journal of Quantum Chemistry

    Volume 38, Issue 2, August 1990, Pages: 121–128, G. B. Fitzgerald and Rodney J. Bartlett

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560380207

  15. Dicoordinate boron and phosphorus. HBCN and HPCN case study

    International Journal of Quantum Chemistry

    Volume 84, Issue 1, 2001, Pages: 140–148, Joel F. Liebman, Ivan Černušák and Andrea Miková

    Article first published online : 20 JUN 2001, DOI: 10.1002/qua.1316

  16. On the convergence of MBPT and CC nuclear magnetic shielding constants of BH toward the full CI limit

    International Journal of Quantum Chemistry

    Volume 56, Issue S29, 25 February/4 March 1995, Pages: 437–442, Jürgen Gauss and Kenneth Ruud

    Article first published online : 21 SEP 2004, DOI: 10.1002/qua.560560847

  17. A Critical Assessment of Coupled Cluster Method in Quantum Chemistry

    Advances in Chemical Physics, Volume 110

    Josef Paldus, Xiangzhu Li, Pages: 1–175, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141694.ch1

  18. The Coupled Pair Approximation

    Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part I, Volume 67

    Reinhart Ahlrichs, Peter Scharf, Pages: 501–537, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142936.ch9

  19. Study of the conformation of the dilithioacetylene molecule

    International Journal of Quantum Chemistry

    Volume 32, Issue S21, 12 March 1987, Pages: 613–621, Andrzej Jaworski, Willis B. Person, Ludwik Adamowicz and Rodney J. Bartlett

    Article first published online : 19 OCT 2004, DOI: 10.1002/qua.560320762

  20. Electron correlation effects on the angular momentum anisotropies of the dipole polarizabilities of the first-row stable atomic anions

    International Journal of Quantum Chemistry

    Volume 63, Issue 2, 1997, Pages: 459–463, Sylvio Canuto

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)63:2<459::AID-QUA17>3.0.CO;2-3