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There are 1792 results for: content related to: Bis-μ-oxo and μ-η 2 :η 2 -peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

  1. Method/basis set dependence of the traceless quadrupole moment calculation for N2, CO2, SO2, HCl, CO, NH3, PH3, HF, and H2O

    International Journal of Quantum Chemistry

    Volume 86, Issue 2, 2002, Pages: 199–217, Siegfried Höfinger and Martin Wendland

    Version of Record online : 2 OCT 2001, DOI: 10.1002/qua.1625

  2. Basis Sets: Correlation Consistent Sets

    Standard Article

    Encyclopedia of Computational Chemistry

    Thom H. Dunning, Kirk A. Peterson and David E. Woon

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cca053

  3. Convergence behavior of the Møller–Plesset perturbation series: Use of Feenberg scaling for the exclusion of backdoor intruder states

    International Journal of Quantum Chemistry

    Volume 76, Issue 3, 2000, Pages: 306–330, Björn Forsberg, Zhi He, Yuan He and Dieter Cremer

    Version of Record online : 17 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:3<306::AID-QUA2>3.0.CO;2-0

  4. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1954–1972, Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

    Version of Record online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  5. Intermolecular interaction energies for deprotonated complexes

    International Journal of Quantum Chemistry

    Volume 100, Issue 1, 2004, Pages: 28–40, M. Masamura

    Version of Record online : 21 JUL 2004, DOI: 10.1002/qua.20162

  6. Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

    International Journal of Quantum Chemistry

    Volume 76, Issue 2, 2000, Pages: 205–221, Tanja Van Mourik and Thom H. Dunning Jr.

    Version of Record online : 7 FEB 2000, DOI: 10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.0.CO;2-C

  7. Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules

    International Journal of Quantum Chemistry

    Volume 80, Issue 3, 2000, Pages: 439–453, Pablo A. Denis and Oscar N. Ventura

    Version of Record online : 18 SEP 2000, DOI: 10.1002/1097-461X(2000)80:3<439::AID-QUA14>3.0.CO;2-O

  8. Determination of ab initio absolute Raman excitation profiles using linear response theory

    International Journal of Quantum Chemistry

    Volume 103, Issue 5, 2005, Pages: 632–648, Luciano N. Vidal and Pedro A. M. Vazquez

    Version of Record online : 17 MAR 2005, DOI: 10.1002/qua.20565

  9. A theoretical analysis of substituted aromatic compounds

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1171–1179, Manikanthan Bhavaraju and Steven R. Gwaltney

    Version of Record online : 22 JUN 2012, DOI: 10.1002/qua.24231

  10. Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1598–1609, Olexandr Isayev, Leonid Gorb and Jerzy Leszczynski

    Version of Record online : 5 MAR 2007, DOI: 10.1002/jcc.20696

  11. Comparative study on formamide–water complex

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1994–2003, M. Nagaraju and G. Narahari Sastry

    Version of Record online : 3 NOV 2009, DOI: 10.1002/qua.22368

  12. You have free access to this content
    Gas phase optical rotation calculated from coupled cluster theory with zero-point vibrational corrections from density functional theory

    Chirality

    Volume 21, Issue 1E, 2009, Pages: E68–E75, Thomas Bondo Pedersen, Jacob Kongsted and T. Daniel Crawford

    Version of Record online : 9 SEP 2009, DOI: 10.1002/chir.20778

  13. Components for integral evaluation in quantum chemistry

    Journal of Computational Chemistry

    Volume 29, Issue 4, March 2008, Pages: 562–577, Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev and Theresa L. Windus

    Version of Record online : 23 AUG 2007, DOI: 10.1002/jcc.20815

  14. Mind the correct basis set: A case study for predicting gas phase acidities of small compounds using calculations from first principles

    International Journal of Quantum Chemistry

    Volume 115, Issue 1, January 5, 2015, Pages: 42–49, Nina Tymińska, Marta Włoch and A. Timothy Royappa

    Version of Record online : 23 SEP 2014, DOI: 10.1002/qua.24792

  15. Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets

    Chirality

    Volume 25, Issue 10, October 2013, Pages: 606–616, Kenneth B. Wiberg, Marco Caricato, Yi-Gui Wang and Patrick H. Vaccaro

    Version of Record online : 1 JUL 2013, DOI: 10.1002/chir.22184

  16. Ab initio and DFT studies on van der Waals trimers: The OCS · (CO2)2 complexes

    Journal of Computational Chemistry

    Volume 23, Issue 4, March 2002, Pages: 444–455, H. Valdés and J. A. Sordo

    Version of Record online : 24 JAN 2002, DOI: 10.1002/jcc.10041

  17. Ab initio description of the structure and dynamics of the nitrosomethane molecule in the first excited singlet and triplet electronic states

    International Journal of Quantum Chemistry

    Volume 96, Issue 6, 2004, Pages: 589–597, Eugeniy K. Dolgov, Vadim A. Bataev, Vladimir I. Pupyshev and Igor A. Godunov

    Version of Record online : 12 SEP 2003, DOI: 10.1002/qua.10745

  18. A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1519–1527, Joshua A. Plumley and J. J. Dannenberg

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21729

  19. Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: The PYP and GFP chromophores

    Journal of Computational Chemistry

    Volume 33, Issue 23, 5 September 2012, Pages: 1892–1901, Malin Uppsten and Bo Durbeej

    Version of Record online : 28 MAY 2012, DOI: 10.1002/jcc.23027

  20. New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model

    Journal of Computational Chemistry

    Volume 25, Issue 3, February 2004, Pages: 375–385, Luca Frediani, Roberto Cammi, Christian S. Pomelli, Jacopo Tomasi and Kenneth Ruud

    Version of Record online : 16 DEC 2003, DOI: 10.1002/jcc.10381