Search Results

There are 5635 results for: content related to: A theoretical analysis of substituted aromatic compounds

  1. 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

  2. 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

  3. 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

  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. Active space and basis set effects in CASPT2 models of the 1,3-butadiene-ethene cycloaddition and the 1,3-butadiene dimerization

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 989–1001, David L. A. Scarborough, Rika Kobayashi, Christopher D. Thompson and Ekaterina I. Izgorodina

    Version of Record online : 30 APR 2015, DOI: 10.1002/qua.24933

  6. 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

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


    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

  9. Non-empirical calculations of NMR indirect carbon–carbon coupling constants: 2. Strained polycarbocycles

    Magnetic Resonance in Chemistry

    Volume 41, Issue 2, February 2003, Pages: 91–101, Leonid B. Krivdin

    Version of Record online : 7 JAN 2003, DOI: 10.1002/mrc.1135

  10. Physical origins of the stability of aromatic amino acid core ring-polycyclic hydrocarbon complexes: A post–Hartree–fock and density functional study

    Journal of Computational Chemistry

    Volume 32, Issue 9, 15 July 2011, Pages: 1887–1895, Żaneta Czyżnikowska and Wojciech Bartkowiak

    Version of Record online : 5 APR 2011, DOI: 10.1002/jcc.21771

  11. Electron attachment to DNA and RNA nucleobases: An EOMCC investigation

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 753–764, Achintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval and Sourav Pal

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24892

  12. You have free access to this content
    The MP2-F12 method in the TURBOMOLE program package

    Journal of Computational Chemistry

    Volume 32, Issue 11, August 2011, Pages: 2492–2513, Rafał A. Bachorz, Florian A. Bischoff, Andreas Glöß, Christof Hättig, Sebastian Höfener, Wim Klopper and David P. Tew

    Version of Record online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  13. 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

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


    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

  15. Theoretical study of the thermal isomerization of isoxazole and 5-methylisoxazole

    Journal of Physical Organic Chemistry

    Volume 18, Issue 5, May 2005, Pages: 434–440, Gustavo E. Davico

    Version of Record online : 26 OCT 2004, DOI: 10.1002/poc.879

  16. 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

  17. Symmetry breaking and electron correlation in O2, O2, and O2+: A comparison of coupled cluster and quadratic configuration interaction approaches

    International Journal of Quantum Chemistry

    Volume 58, Issue 1, 1996, Pages: 29–39, Charu A. Chandrasekher, K. S. Griffith and Gregory I. Gellene

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)58:1<29::AID-QUA4>3.0.CO;2-#

  18. 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

  19. Reactivities of hydroxyl and perhydroxyl radicals toward cytosine and thymine: A comparative study

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 56–62, Amarjeet Yadav and P. C. Mishra

    Version of Record online : 16 MAR 2012, DOI: 10.1002/qua.24050

  20. Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine


    Volume 13, Issue 18, December 21, 2012, Pages: 4287–4294, Joanna Jankowska, Dr. Michał F. Rode, Prof. Joanna Sadlej and Prof. Andrzej L. Sobolewski

    Version of Record online : 13 NOV 2012, DOI: 10.1002/cphc.201200560