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There are 4226 results for: content related to: Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: A post–Hartree–fock and density functional study

  1. 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

  2. Wavefunction methods for noncovalent interactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 304–326, Edward G. Hohenstein and C. David Sherrill

    Version of Record online : 15 JUL 2011, DOI: 10.1002/wcms.84

  3. 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

  4. Bis-μ-oxo and μ-η22-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

    Journal of Computational Chemistry

    Volume 34, Issue 12, 5 May 2013, Pages: 1035–1045, M. Rohrmüller, S. Herres-Pawlis, M. Witte and W. G. Schmidt

    Version of Record online : 8 JAN 2013, DOI: 10.1002/jcc.23230

  5. GIAO-HDFT scaling factor for 13C NMR chemical shifts calculation

    Journal of Physical Organic Chemistry

    Volume 23, Issue 10, October 2010, Pages: 972–977, Fabio Luiz Paranhos Costa, Ana Carolina Ferreira de Albuquerque, Fernando Martins dos Santos Jr. and Mauro Barbosa de Amorim

    Version of Record online : 22 JUL 2010, DOI: 10.1002/poc.1749

  6. 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

  7. 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

  8. The Intermolecular S[BOND]H⋅⋅⋅Y (Y=S,O) Hydrogen Bond in the H2S Dimer and the H2S–MeOH Complex

    ChemPhysChem

    Volume 14, Issue 5, April 2, 2013, Pages: 905–914, Aditi Bhattacherjee, Dr. Yoshiyuki Matsuda, Prof. Asuka Fujii and Prof. Sanjay Wategaonkar

    Version of Record online : 12 FEB 2013, DOI: 10.1002/cphc.201201012

  9. 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

  10. 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

  11. Green's function study of the one-electron and shake-up ionization spectra of unsaturated hydrocarbon cage compounds

    Journal of Computational Chemistry

    Volume 27, Issue 14, 15 November 2006, Pages: 1703–1722, S. Knippenberg, J.-P. François and M. S. Deleuze

    Version of Record online : 10 AUG 2006, DOI: 10.1002/jcc.20461

  12. 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

  13. Quantum chemical investigation of donor–acceptor complexes of trimethylaluminum with Lewis bases of group 15 elements

    International Journal of Quantum Chemistry

    Volume 107, Issue 13, 2007, Pages: 2372–2377, Aygul E. Zagidullina, Ivan V. Vakulin, Olga S. Vostrikova and Rifkat F. Talipov

    Version of Record online : 7 MAR 2007, DOI: 10.1002/qua.21329

  14. DFT and Ab Initio calculations of spectroscopic properties of tetramethyltin and of its cation

    International Journal of Quantum Chemistry

    Volume 112, Issue 9, 5 May 2012, Pages: 2032–2042, A. Dhouib, M. Abderrabba, K. Essalah, V. Brites and M. Hochlaf

    Version of Record online : 16 MAR 2011, DOI: 10.1002/qua.23011

  15. 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

  16. Effect of methylation on relative energies of tautomers and on the intramolecular proton transfer barriers of protonated nitrosamine: A MR-CISD study

    Journal of Computational Chemistry

    Volume 36, Issue 27, October 15, 2015, Pages: 2027–2036, Railton Barbosa de Andrade, Ezequiel Fragoso Vieira Leitão, Miguel Angelo Fonseca de Souza, Elizete Ventura and Silmar Andrade do Monte

    Version of Record online : 14 JUL 2015, DOI: 10.1002/jcc.24007

  17. Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

    ChemPhysChem

    Volume 13, Issue 18, December 21, 2012, Pages: 4224–4234, Dr. Alessandra Forni, Dr. Stefano Pieraccini, Dr. Stefano Rendine, Dr. Fabio Gabas and Prof. Dr. Maurizio Sironi

    Version of Record online : 21 NOV 2012, DOI: 10.1002/cphc.201200605

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    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

  19. Reaction of hypochlorous acid with imidazole: Formation of 2-chloro- and 2-oxoimidazoles

    Journal of Computational Chemistry

    Volume 29, Issue 1, 15 January 2008, Pages: 98–107, N. R. Jena, P. S. Kushwaha and P. C. Mishra

    Version of Record online : 16 MAY 2007, DOI: 10.1002/jcc.20768

  20. Homoaromaticity in aza- and phosphasemibullvalenes. A computational study

    Journal of Physical Organic Chemistry

    Volume 24, Issue 3, March 2011, Pages: 222–228, Daniel R. Greve

    Version of Record online : 21 JUN 2010, DOI: 10.1002/poc.1731