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There are 5020 results for: content related to: Progress and Challenges in the Calculation of Electronic Excited States

  1. Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 585–603, Daniel Roca-Sanjuán, Francesco Aquilante and Roland Lindh

    Version of Record online : 21 NOV 2011, DOI: 10.1002/wcms.97

  2. MOLCAS 7: The Next Generation

    Journal of Computational Chemistry

    Volume 31, Issue 1, 15 January 2010, Pages: 224–247, Francesco Aquilante, Luca De Vico, Nicolas Ferré, Giovanni Ghigo, Per-åke Malmqvist, Pavel Neogrády, Thomas Bondo Pedersen, Michal Pitoňák, Markus Reiher, Björn O. Roos, Luis Serrano-Andrés, Miroslav Urban, Valera Veryazov and Roland Lindh

    Version of Record online : 4 JUN 2009, DOI: 10.1002/jcc.21318

  3. Spectroscopy: Applications

    Standard Article

    Encyclopedia of Computational Chemistry

    Luis Serrano-Andrés and Manuela Merchán

    Published Online : 15 SEP 2004, DOI: 10.1002/0470845015.cu0036

  4. Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy

    Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Volume 93

    Björn O Roos, Kerstin Andersson, Markus P Fülscher, Per-âke Malmqvist, Luis Serrano-Andrés, Kristin Pierloot, Manuela Merchán, Pages: 219–331, 2007

    Published Online : 14 MAR 2007, DOI: 10.1002/9780470141526.ch5

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    Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

    Journal of Computational Chemistry

    Volume 37, Issue 5, February 15, 2016, Pages: 506–541, Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata and Roland Lindh

    Version of Record online : 12 NOV 2015, DOI: 10.1002/jcc.24221

  6. Organic spectroscopy under Björn O. Roos

    International Journal of Quantum Chemistry

    Volume 111, Issue 13, 5 November 2011, Pages: 3284–3290, Luis Serrano-Andrés

    Version of Record online : 25 APR 2011, DOI: 10.1002/qua.23116

  7. Solvatochromic shift of the π [RIGHTWARDS ARROW] π* transition in all-trans, cis-13, cis-11, cis-9, and cis-7 retinal isomers induced by water and methanol

    International Journal of Quantum Chemistry

    Volume 110, Issue 11, September 2010, Pages: 2076–2087, Alejandro López-Castillo and Antonio Carlos Borin

    Version of Record online : 21 APR 2010, DOI: 10.1002/qua.22622

  8. Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds

    Standard Article

    Encyclopedia of Inorganic Chemistry

    Björn O. Roos

    Published Online : 15 MAR 2009, DOI: 10.1002/0470862106.ia614

  9. A Three-State Model for the Photophysics of Adenine

    Chemistry - A European Journal

    Volume 12, Issue 25, August 25, 2006, Pages: 6559–6571, Luis Serrano-Andrés, Manuela Merchán and Antonio Carlos Borin

    Version of Record online : 21 JUN 2006, DOI: 10.1002/chem.200501515

  10. Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

    Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

    Xin Li, Lung Wa Chung, Keiji Morokuma, Pages: 397–433, 2011

    Published Online : 5 JUL 2011, DOI: 10.1002/9780470930779.ch12

  11. A Conical Intersection Controls the Deactivation of the Bacterial Luciferase Fluorophore

    Angewandte Chemie

    Volume 126, Issue 37, September 8, 2014, Pages: 10028–10033, Dr. Samer Gozem, Dr. Ekaterina Mirzakulova, Dr. Igor Schapiro, Dr. Federico Melaccio, Prof. Dr. Ksenija D. Glusac and Prof. Dr. Massimo Olivucci

    Version of Record online : 14 JUL 2014, DOI: 10.1002/ange.201404011

  12. A Conical Intersection Controls the Deactivation of the Bacterial Luciferase Fluorophore

    Angewandte Chemie International Edition

    Volume 53, Issue 37, September 8, 2014, Pages: 9870–9875, Dr. Samer Gozem, Dr. Ekaterina Mirzakulova, Dr. Igor Schapiro, Dr. Federico Melaccio, Prof. Dr. Ksenija D. Glusac and Prof. Dr. Massimo Olivucci

    Version of Record online : 14 JUL 2014, DOI: 10.1002/anie.201404011

  13. Multiconfigurational Quantum Mechanics (QM) for Heavy Element Compounds

    Standard Article

    Encyclopedia of Inorganic and Bioinorganic Chemistry

    Björn O. Roos

    Published Online : 15 DEC 2011, DOI: 10.1002/9781119951438.eibc0379

  14. A surface hopping algorithm for nonadiabatic minimum energy path calculations

    Journal of Computational Chemistry

    Volume 36, Issue 5, February 15, 2015, Pages: 312–320, Igor Schapiro, Daniel Roca-Sanjuán, Roland Lindh and Massimo Olivucci

    Version of Record online : 6 JAN 2015, DOI: 10.1002/jcc.23805

  15. 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

    Version of Record online : 19 NOV 2013, DOI: 10.1002/jcc.23463

  16. A CASSCF-CASPT2 study of the excited-state intramolecular proton transfer reaction in 1-amino-3-propenal using different active spaces

    Journal of Computational Chemistry

    Volume 20, Issue 13, October 1999, Pages: 1422–1431, Marta Forés and Ludwik Adamowicz

    Version of Record online : 31 AUG 1999, DOI: 10.1002/(SICI)1096-987X(199910)20:13<1422::AID-JCC9>3.0.CO;2-B

  17. 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

  18. Photochemistry and Photophysics at Extended Seams of Conical Intersection

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3166–3181, Dr. Lluís Blancafort

    Version of Record online : 26 AUG 2014, DOI: 10.1002/cphc.201402359

  19. A two-scale approach to electron correlation in multiconfigurational perturbation theory

    Journal of Computational Chemistry

    Volume 35, Issue 22, August 15, 2014, Pages: 1609–1617, Pooria Farahani, Daniel Roca-Sanjuán and Francesco Aquilante

    Version of Record online : 15 JUL 2014, DOI: 10.1002/jcc.23666

  20. Ground and excited state CASPT2 geometry optimizations of small organic molecules

    Journal of Computational Chemistry

    Volume 24, Issue 3, February 2003, Pages: 298–309, Christopher S. Page and Massimo Olivucci

    Version of Record online : 13 JAN 2003, DOI: 10.1002/jcc.10145