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There are 8490 results for: content related to: Photophysics of Schiff Bases: Theoretical Study of Salicylidene Methylamine

  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

    Article first published online : 22 JUN 2012, DOI: 10.1002/qua.24231

  2. 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

    Article first published online : 28 MAY 2012, DOI: 10.1002/jcc.23027

  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

    Article first published 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

    Article first published 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

    Article first published online : 30 APR 2015, DOI: 10.1002/qua.24933

  6. Excited-State Intramolecular Proton Transfer: Photoswitching in Salicylidene Methylamine Derivatives

    ChemPhysChem

    Volume 15, Issue 8, June 6, 2014, Pages: 1643–1652, Joanna Jankowska, Dr. Michał F. Rode, Prof. Joanna Sadlej and Prof. Andrzej L. Sobolewski

    Article first published online : 29 APR 2014, DOI: 10.1002/cphc.201301205

  7. 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

    Article first published online : 22 JUL 2010, DOI: 10.1002/poc.1749

  8. 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

    Article first published online : 23 SEP 2014, DOI: 10.1002/qua.24792

  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

    Article first published online : 1 JUL 2013, DOI: 10.1002/chir.22184

  10. The photoisomerization of 11-cis-retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 109–120, Panwang Zhou, Jianyong Liu, Keli Han and Guozhong He

    Article first published online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  11. 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

    Article first published online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  12. 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

    Article first published online : 7 JAN 2003, DOI: 10.1002/mrc.1135

  13. 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

    Article first published online : 3 NOV 2009, DOI: 10.1002/qua.22368

  14. 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

    Article first published online : 5 APR 2011, DOI: 10.1002/jcc.21771

  15. 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

    Article first published online : 6 MAR 2015, DOI: 10.1002/qua.24892

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    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

    Article first published online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  17. Quantum theoretical study of mechanism of the reaction between guanine radical cation and carbonate radical anion: Formation of 8-oxoguanine

    International Journal of Quantum Chemistry

    Volume 112, Issue 8, 15 April 2012, Pages: 2000–2008, Amarjeet Yadav and P. C. Mishra

    Article first published online : 27 MAY 2011, DOI: 10.1002/qua.23156

  18. Stacking of Metal Chelates with Benzene: Can Dispersion-Corrected DFT Be Used to Calculate Organic–Inorganic Stacking?

    ChemPhysChem

    Volume 16, Issue 4, March 16, 2015, Pages: 761–768, Dušan P. Malenov, Dragan B. Ninković and Prof. Dr. Snežana D. Zarić

    Article first published online : 28 JAN 2015, DOI: 10.1002/cphc.201402589

  19. 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

    Article first published online : 15 JUL 2011, DOI: 10.1002/wcms.84

  20. 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

    Article first published online : 12 FEB 2013, DOI: 10.1002/cphc.201201012