Search Results

There are 7291726 results for: content related to: The use of elementary reaction coordinates in the search for conical intersections

  1. Conical Intersections in Molecular Photochemistry: The Phase-Change Approach

    The Role of Degenerate States in Chemistry, Volume 124

    Yehuda Haas, Shmuel Zilberg, Pages: 433–504, 2003

    Published Online : 16 JAN 2003, DOI: 10.1002/0471433462.ch8

  2. Molecular Photochemistry: A General Method for Localizing Conical Intersections Using the Phase-Change Rule

    Chemistry - A European Journal

    Volume 5, Issue 6, 4 June 1999, Pages: 1755–1765, Shmuel Zilberg and Yehuda Haas

    Version of Record online : 28 MAY 1999, DOI: 10.1002/(SICI)1521-3765(19990604)5:6<1755::AID-CHEM1755>3.0.CO;2-6

  3. The electron-pair origin of antiaromaticity: Spectroscopic manifestations

    International Journal of Quantum Chemistry

    Volume 71, Issue 2, 1999, Pages: 133–145, Shmuel Zilberg and Yehuda Haas

    Version of Record online : 3 JAN 1999, DOI: 10.1002/(SICI)1097-461X(1999)71:2<133::AID-QUA2>3.0.CO;2-P

  4. You have free access to this content
    Chemical reaction with two different elementary transition states

    International Journal of Quantum Chemistry

    Volume 114, Issue 18, September 15, 2014, Pages: 1162–1168, Shmuel Zilberg

    Version of Record online : 3 MAR 2014, DOI: 10.1002/qua.24638

  5. Modelling Photochemical Reactivity of Organic Systems — A New Challenge to Quantum Computational Chemistry

    Israel Journal of Chemistry

    Volume 33, Issue 3, 1993, Pages: 265–276, Fernando Bernardi, Massimo Olivucci and Michael Robb

    Version of Record online : 21 NOV 2013, DOI: 10.1002/ijch.199300033

  6. Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixture

    Journal of Computational Chemistry

    Volume 32, Issue 2, 30 January 2011, Pages: 356–367, Lukáš Bučinský, Stanislav Biskupič, Michal Ilčin, Vladimír Lukeš and Viliam Laurinc

    Version of Record online : 26 JUL 2010, DOI: 10.1002/jcc.21629

  7. A Computational Strategy for Organic Photochemistry

    Reviews in Computational Chemistry, Volume 15

    Michael A. Robb, Marco Garavelli, Massimo Olivucci, Fernando Bernardi, Pages: 87–146, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125922.ch2

  8. Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study


    Volume 14, Issue 13, September 2, 2013, Pages: 1648–1661, Dr. Mario R. Silva-Junior, Dr. Madina Mansurova, Prof. Dr. Wolfgang Gärtner and Prof. Dr. Walter Thiel

    Version of Record online : 12 AUG 2013, DOI: 10.1002/cbic.201300217

  9. Coherent Pulse Sequence Control of Product Formation in Chemical Reactions

    Advances in Chemical Physics: Evolution of Size Effects in Chemical Dynamics Part 1, Volume 70

    David J. Tannor, Stuart A. Rice, Pages: 441–523, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141199.ch10

  10. Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation

    Advances in Chemical Physics, Volume 57

    H. Köuppel, W. Domcke, L. S. Cederbaum, Pages: 59–246, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470142813.ch2

  11. Perspectives on the Control of Quantum many-body Dynamics: Application to Chemical Reactions

    Advances in Chemical Physics: Chemical Reactions and their Control on the Femtosecond Time Scale: 20th Solvay Conference on Chemistry, Volume 101

    Pierre Gaspard, Irene Burghardt, Pages: 213–284, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141601.ch8

  12. Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2′-Hydroxyphenyl)benzothiazole

    Israel Journal of Chemistry

    Volume 49, Issue 2, July 2009, Pages: 187–197, Justin Kim, Yinghua Wu, Jean-Luc Brédas and Victor S. Batista

    Version of Record online : 10 MAR 2010, DOI: 10.1560/IJC.49.2.187

  13. Molecules in Motion: From Sub-Nanoscale to Macroscale

    Israel Journal of Chemistry

    Volume 53, Issue 5, May 2013, Pages: 280–287, Yuhuan Jin and Jeffrey J. Rack

    Version of Record online : 14 MAY 2013, DOI: 10.1002/ijch.201300020

  14. Theoretical Study of the Photochemistry of a Reversible Three-State Bis-Thiaxanthylidene Molecular Switch


    Volume 12, Issue 17, December 9, 2011, Pages: 3348–3353, Prof. Dr. Michael Filatov

    Version of Record online : 31 AUG 2011, DOI: 10.1002/cphc.201100444

  15. Ab Initio Quantum Molecular Dynamics

    Advances in Chemical Physics, Volume 121

    Michal Ben-Nun, Todd. J. Martínez, Pages: 439–512, 2002

    Published Online : 28 APR 2002, DOI: 10.1002/0471264318.ch7

  16. Anharmonicity of excited-state potential surfaces: quantum chemical analysis and resonance Raman intensities

    Journal of Raman Spectroscopy

    Volume 29, Issue 6, June 1998, Pages: 439–445, A. M. Brouwer, C. Svendsen, O. S. Mortensen and R. Wilbrandt

    Version of Record online : 4 MAY 1999, DOI: 10.1002/(SICI)1097-4555(199806)29:6<439::AID-JRS264>3.0.CO;2-P

  17. Chemical Reactivity in the Ground and the Excited State

    Continuum Solvation Models in Chemical Physics: From Theory to Applications

    Maurizio Cossi, Nadia Rega, Ignacio Soteras, Damián Blanco, Oscar Huertas, Axel Bidon-Chanal, F. Javier Luque, Donald G. Truhlar, Josefredo R. Pliego, Branka M. Ladanyi, Marshall D. Newton, Wolfgang Domcke, Andrzej L. Sobolewski, Damien Laage, Irene Burghardt, James T. Hynes, Maurizio Persico, Giovanni Granucci, Vanessa M. Huxter, Gregory D. Scholes, Carles Curutchet, Pages: 313–497, 2007

    Published Online : 7 DEC 2007, DOI: 10.1002/9780470515235.ch3

  18. Fluorescence Quenching in BODIPY Dyes: The Role of Intramolecular Interactions and Charge Transfer

    Helvetica Chimica Acta

    Accepted manuscript online: 5 MAY 2017, Antonio Prlj, Laurent Vannay and Clemence Corminboeuf

    DOI: 10.1002/hlca.201700093

  19. Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water

    Journal of Computational Chemistry

    Volume 21, Issue 16, December 2000, Pages: 1458–1469, Yirong Mo and Jiali Gao

    Version of Record online : 14 NOV 2000, DOI: 10.1002/1096-987X(200012)21:16<1458::AID-JCC4>3.0.CO;2-2

  20. Corrosion of tin in aqueous solutions of mono-, Di- and trichloroacetic acids

    Journal of Chemical Technology and Biotechnology

    Volume 36, Issue 7, July 1986, Pages: 305–318, S. M. Abdel-Wahaab, O. Abo-El Wafa, G. E. Kamel and S. M. Rashwan

    Version of Record online : 24 APR 2007, DOI: 10.1002/jctb.280360704