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There are 5237 results for: content related to: The molecular structure of AgBr 2 and AgBr 2 + . A benchmark CASSCF, CASPT2, and averaged coupled pair functional study

  1. 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

  2. A CAS study on S-loss and O-loss dissociation mechanisms of the SO2+ ion in the C, D, and E states

    Journal of Computational Chemistry

    Volume 32, Issue 1, 15 January 2011, Pages: 142–151, Qingyong Meng and Ming-Bao Huang

    Article first published online : 17 NOV 2010, DOI: 10.1002/jcc.21611

  3. The electronic spectrum of AgBr2: Ab initio benchmark calculations on the 2Πu and 2Σu+ charge transfer states including spin-orbit effects

    International Journal of Quantum Chemistry

    Volume 112, Issue 21, 5 November 2012, Pages: 3535–3542, A. Ramírez-Solís

    Article first published online : 24 MAY 2012, DOI: 10.1002/qua.24183

  4. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Journal of Computational Chemistry

    Volume 36, Issue 12, May 5, 2015, Pages: 907–925, Sudip Chattopadhyay, Rajat K. Chaudhuri and Uttam Sinha Mahapatra

    Article first published online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  5. 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

    Article first published online : 21 NOV 2011, DOI: 10.1002/wcms.97

  6. 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

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

  7. Valence ionization potentials of anionic phosphate esters: An ab initio quantum mechanical study

    International Journal of Quantum Chemistry

    Volume 65, Issue 6, 1997, Pages: 1095–1106, Sharon M. Fetzer, Pierre R. Lebreton, Marie-Madelaine Rohmer and Alain Veillard

    Article first published online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1997)65:6<1095::AID-QUA8>3.0.CO;2-Q

  8. 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

    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

  9. On the Nature of Actinide– and Lanthanide–Metal Bonds in Heterobimetallic Compounds

    Chemistry - A European Journal

    Volume 17, Issue 30, July 18, 2011, Pages: 8424–8433, Bess Vlaisavljevich, Pere Miró, Christopher J. Cramer, Laura Gagliardi, Ivan Infante and Stephen T. Liddle

    Article first published online : 28 JUN 2011, DOI: 10.1002/chem.201100774

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Article first published online : 22 OCT 2014, DOI: 10.1002/qua.24808

  11. Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study

    International Journal of Quantum Chemistry

    Volume 113, Issue 9, 5 May 2013, Pages: 1416–1421, Chui-Peng Kong, Zeng-Xia Zhao and Hong-Xing Zhang

    Article first published online : 18 OCT 2012, DOI: 10.1002/qua.24334

  12. Theoretical prediction on HAlS+ and HSAl+ cations using multiconfiguration second-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 112, Issue 12, 15 June 2012, Pages: 2499–2503, Wen-Zuo Li, Yu-Wei Pei, F.-F. Geng, Jian-Bo Cheng, Qing-Zhong Li and Bao-An Gong

    Article first published online : 27 OCT 2011, DOI: 10.1002/qua.23242

  13. Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

    International Journal of Chemical Kinetics

    Volume 44, Issue 3, March 2012, Pages: 179–193, Gregory R. Magoon, Jorge Aguilera-Iparraguirre, William H. Green, Jesse J. Lutz, Piotr Piecuch, Hsi-Wu Wong and Oluwayemisi O. Oluwole

    Article first published online : 24 JAN 2012, DOI: 10.1002/kin.20702

  14. Calculations on Open-Shell Molecules: A Beginner's Guide

    Reviews in Computational Chemistry, Volume 13

    Thomas Bally, Weston Thatcher Borden, Pages: 1–97, 2007

    Published Online : 5 JAN 2007, DOI: 10.1002/9780470125908.ch1

  15. The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part I: Gas Phase

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3236–3245, Dr. Mehdi D. Davari, Dr. Francisco J. Avila Ferrer, Dr. Dmitry Morozov, Dr. Fabrizio Santoro and Dr. Gerrit Groenhof

    Article first published online : 1 SEP 2014, DOI: 10.1002/cphc.201402355

  16. Theoretical prediction on HBeN and HNBe anions using multiconfiguration second-order perturbation theory

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1857–1862, Wen-Zuo Li, Jian-Bo Cheng, Qing- Zhong Li, Bao-An Gong and Jia-Zhong Sun

    Article first published online : 13 OCT 2009, DOI: 10.1002/qua.22340

  17. Heavy-Atom Tunneling in the Ring Opening of a Strained Cyclopropene at Very Low Temperatures

    Chemistry - A European Journal

    Volume 20, Issue 16, April 14, 2014, Pages: 4713–4720, Melanie Ertelt, Dr. David A. Hrovat, Prof. Dr. Weston Thatcher Borden and Prof. Dr. Wolfram Sander

    Article first published online : 11 MAR 2014, DOI: 10.1002/chem.201303792

  18. Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatic Dynamics

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 827–836, Dr. Rachel Crespo-Otero, Dr. Artur Mardyukov, Dr. Elsa Sanchez-Garcia, Dr. Mario Barbatti and Prof.Dr. Wolfram Sander

    Article first published online : 2 OCT 2012, DOI: 10.1002/cphc.201200573

  19. DFT calculations on the allenyl Cope rearrangement of syn-7-allenylnorbornene: comparison with results obtained from CASSCF calculations

    Journal of Physical Organic Chemistry

    Volume 18, Issue 5, May 2005, Pages: 462–467, James A. Duncan and Marie C. Spong

    Article first published online : 5 OCT 2004, DOI: 10.1002/poc.871

  20. A Theoretical Study on the Electronic States and O-Loss Photodissociation of the NO2+ Ion

    ChemPhysChem

    Volume 10, Issue 3, February 23, 2009, Pages: 582–589, Hai-Bo Chang and Ming-Bao Huang

    Article first published online : 20 JAN 2009, DOI: 10.1002/cphc.200800626