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There are 6344 results for: content related to: Structures, energetics, and isomerism of [Be,C,O,S]: Stability of triply bonded sulfur

  1. Intermolecular interaction energies for deprotonated complexes

    International Journal of Quantum Chemistry

    Volume 100, Issue 1, 2004, Pages: 28–40, M. Masamura

    Article first published online : 21 JUL 2004, DOI: 10.1002/qua.20162

  2. Benchmarking the Lithium–Thiophene Complex

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 708–715, Dr. Michael E. Harding and Prof. Dr. Wim Klopper

    Article first published online : 6 DEC 2012, DOI: 10.1002/cphc.201200834

  3. Theoretical calculations: Can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1598–1609, Olexandr Isayev, Leonid Gorb and Jerzy Leszczynski

    Article first published online : 5 MAR 2007, DOI: 10.1002/jcc.20696

  4. You have free access to this content
    A Theoretical Study of the Kinetics of the Hydrogen Atom Abstraction Reactions from Cyclopropane by H, O (3P), and Cl (2P3/2) Atoms and OH Radicals

    International Journal of Chemical Kinetics

    Volume 47, Issue 4, April 2015, Pages: 232–245, Florent Louis

    Article first published online : 4 FEB 2015, DOI: 10.1002/kin.20905

  5. Oxidative Addition of the Cα[BOND]Cβ Bond in β-O-4 Linkage of Lignin to Transition Metals Using a Relativistic Pseudopotential-Based ccCA-ONIOM Method

    ChemPhysChem

    Volume 12, Issue 17, December 9, 2011, Pages: 3320–3330, Dr. Gbenga A. Oyedepo and Prof. Angela K. Wilson

    Article first published online : 6 DEC 2011, DOI: 10.1002/cphc.201100483

  6. Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1485–1502, H. Lee Woodcock III, Milan Hodošček, Andrew T. B. Gilbert, Peter M. W. Gill, Henry F. Schaefer III and Bernard R. Brooks

    Article first published online : 2 MAR 2007, DOI: 10.1002/jcc.20587

  7. You have free access to this content
    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

  8. DFT and ab initio calculations on two reactions between hydrogen atoms and the fire suppressants 2-H heptafluoropropane and CF3Br

    Journal of Computational Chemistry

    Volume 28, Issue 9, 15 July 2007, Pages: 1582–1592, Edmond P. F. Lee, John M. Dyke, Wan-Ki Chow, Foo-Tim Chau and Daniel K. W. Mok

    Article first published online : 5 MAR 2007, DOI: 10.1002/jcc.20695

  9. Computational NMR coupling constants: Shifting and scaling factors for evaluating 1JCH

    Magnetic Resonance in Chemistry

    Volume 51, Issue 12, December 2013, Pages: 775–787, J. San Fabián, J.M. García de la Vega, R. Suardíaz, M. Fernández-Oliva, C. Pérez, R. Crespo-Otero and R.H. Contreras

    Article first published online : 10 OCT 2013, DOI: 10.1002/mrc.4014

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    Appropriate description of intermolecular interactions in the methane hydrates: An assessment of DFT methods

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 121–131, Yuan Liu, Jijun Zhao, Fengyu Li and Zhongfang Chen

    Article first published online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  11. Basis Sets: Correlation Consistent Sets

    Standard Article

    Encyclopedia of Computational Chemistry

    Thom H. Dunning, Kirk A. Peterson and David E. Woon

    Published Online : 15 APR 2002, DOI: 10.1002/0470845015.cca053

  12. What are the spectroscopic properties of HFC-32? Answers from DFT

    International Journal of Quantum Chemistry

    Volume 114, Issue 21, November 5, 2014, Pages: 1472–1485, Nicola Tasinato

    Article first published online : 28 MAY 2014, DOI: 10.1002/qua.24716

  13. Computational estimates of thermochemistry and pKa values of cyclopropenyl imine superbases

    International Journal of Quantum Chemistry

    Volume 114, Issue 6, 15 March 2014, Pages: 392–399, Gökçen A. Çiftcioğlu and Carl Trindle

    Article first published online : 5 NOV 2013, DOI: 10.1002/qua.24576

  14. 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

  15. Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects

    International Journal of Quantum Chemistry

    Volume 102, Issue 2, 2005, Pages: 209–223, Miroslav Medveď, Jozef Noga, Denis Jacquemin and Eric A. Perpète

    Article first published online : 23 NOV 2004, DOI: 10.1002/qua.20373

  16. Spectroscopy of the Simplest Criegee Intermediate CH2OO: Simulation of the First Bands in Its Electronic and Photoelectron Spectra

    Chemistry - A European Journal

    Volume 18, Issue 39, September 24, 2012, Pages: 12411–12423, Dr. Edmond P. F. Lee, Dr. Daniel K. W. Mok, Prof. Dudley E. Shallcross, Prof. Carl J. Percival, Dr. David L. Osborn, Prof. Craig A. Taatjes and Prof. John M. Dyke

    Article first published online : 21 AUG 2012, DOI: 10.1002/chem.201200848

  17. Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

    Journal of Computational Chemistry

    Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

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

  18. Electronic excitation and ionization of hydrogen peroxide–water clusters: Comparison with water clusters

    International Journal of Quantum Chemistry

    Volume 111, Issue 7-8, June - July 2011, Pages: 1824–1835, Cristiane Ferreira, Hugo F. M. C. Martiniano, Benedito J. Costa Cabral and Vincenzo Aquilanti

    Article first published online : 8 JUL 2010, DOI: 10.1002/qua.22844

  19. Is There an Entrance Complex for the F+NH3 Reaction?

    Chemistry – An Asian Journal

    Volume 6, Issue 11, November 4, 2011, Pages: 3152–3156, Hao Feng, Weiguo Sun, Yaoming Xie and Henry F. Schaefer III

    Article first published online : 16 SEP 2011, DOI: 10.1002/asia.201100468

  20. Theoretical calculations of structures, energetics, and kinetics of O (3P) + CH3OH reactions

    International Journal of Quantum Chemistry

    Volume 110, Issue 11, September 2010, Pages: 2037–2046, Marcel M. Alves, Edson F. V. Carvalho, Francisco B. C. Machado and Orlando Roberto-Neto

    Article first published online : 1 APR 2010, DOI: 10.1002/qua.22576