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There are 100271 results for: content related to: Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters

  1. 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

    Version of Record online : 6 DEC 2012, DOI: 10.1002/cphc.201200834

  2. Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

    ChemPhysChem

    Volume 13, Issue 18, December 21, 2012, Pages: 4224–4234, Dr. Alessandra Forni, Dr. Stefano Pieraccini, Dr. Stefano Rendine, Dr. Fabio Gabas and Prof. Dr. Maurizio Sironi

    Version of Record online : 21 NOV 2012, DOI: 10.1002/cphc.201200605

  3. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2590–2601, Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson

    Version of Record online : 1 SEP 2012, DOI: 10.1002/jcc.23102

  4. 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

    Version of Record online : 12 FEB 2013, DOI: 10.1002/cphc.201201012

  5. The Singlet–Triplet Separation in CF2: State-of-the-Art Ab Initio Calculations and Franck–Condon Simulations Including Anharmonicity

    ChemPhysChem

    Volume 6, Issue 10, October 14, 2005, Pages: 2037–2045, Foo-tim Chau, Daniel K. W. Mok, Edmond P. F. Lee and John M. Dyke

    Version of Record online : 6 OCT 2005, DOI: 10.1002/cphc.200500114

  6. IR Low-Temperature Matrix and ab Initio Study on β-Alanine Conformers

    ChemPhysChem

    Volume 9, Issue 14, October 6, 2008, Pages: 2042–2051, Jan Cz. Dobrowolski, Michał H. Jamróz, Robert Kołos, Joanna E. Rode and Joanna Sadlej

    Version of Record online : 11 SEP 2008, DOI: 10.1002/cphc.200800383

  7. 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

    Version of Record online : 6 DEC 2011, DOI: 10.1002/cphc.201100483

  8. Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2)

    Chemistry - A European Journal

    Volume 9, Issue 10, May 23, 2003, Pages: 2173–2192, Jason M. Gonzales, Chaeho Pak, R. Sidney Cox, Wesley D. Allen, Henry F. Schaefer III, Attila G. Császár and György Tarczay

    Version of Record online : 22 APR 2003, DOI: 10.1002/chem.200204408

  9. 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

    Version of Record online : 16 SEP 2011, DOI: 10.1002/asia.201100468

  10. Nuclear-Spin-Induced Cotton–Mouton Effect in a Strong External Magnetic Field

    ChemPhysChem

    Volume 15, Issue 11, August 4, 2014, Pages: 2337–2350, Dr. Li-juan Fu and Prof. Dr. Juha Vaara

    Version of Record online : 23 MAY 2014, DOI: 10.1002/cphc.201402121

  11. Interplay between Cation–π and Coinage-Metal–Oxygen Interactions: An Ab Initio Study and Cambridge Structural Database Survey

    ChemPhysChem

    Volume 16, Issue 5, April 7, 2015, Pages: 1008–1016, Dr. Meng Gao, Prof. Qingzhong Li, Wenzuo Li and Jianbo Cheng

    Version of Record online : 10 FEB 2015, DOI: 10.1002/cphc.201402832

  12. Ab Initio Calculations and Franck–Condon Simulation of the Absorption Spectra of GeCl2 Including Anharmonicity

    ChemPhysChem

    Volume 6, Issue 4, April 15, 2005, Pages: 719–731, Daniel K. W. Mok, Foo-tim Chau, Edmond P. F. Lee and John M. Dyke

    Version of Record online : 12 APR 2005, DOI: 10.1002/cphc.200400489

  13. Molecular Structure, Spectroscopy and Matrix Photochemistry of Fluorocarbonyl Iodide, FC(O)I

    Chemistry - A European Journal

    Volume 10, Issue 4, February 20, 2004, Pages: 917–924, M. S. Chiappero, G. A. Argüello, P. Garcia, H. Pernice, H. Willner, H. Oberhammer, K. A. Peterson and J. S. Francisco

    Version of Record online : 16 FEB 2004, DOI: 10.1002/chem.200305506

  14. A New Glimpse into the CO2-Philicity of Carbonyl Compounds

    ChemPhysChem

    Volume 13, Issue 14, October 8, 2012, Pages: 3397–3403, Dr. Muhannad Altarsha, Dr. Francesca Ingrosso and Dr. Manuel F. Ruiz-Lopez

    Version of Record online : 10 JUL 2012, DOI: 10.1002/cphc.201200135

  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

    Version of Record online : 6 MAR 2015, DOI: 10.1002/qua.24892

  16. Intermolecular interaction energies for deprotonated complexes

    International Journal of Quantum Chemistry

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

    Version of Record online : 21 JUL 2004, DOI: 10.1002/qua.20162

  17. Highly Accurate CCSD(T) and DFT–SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

    ChemPhysChem

    Volume 9, Issue 11, August 4, 2008, Pages: 1636–1644, Michal Pitoňák, Kevin E. Riley, Pavel Neogrády and Pavel Hobza

    Version of Record online : 23 JUN 2008, DOI: 10.1002/cphc.200800286

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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

    Version of Record online : 17 MAY 2011, DOI: 10.1002/jcc.21825

  19. 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

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23112

  20. 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

    Version of Record online : 28 JAN 2015, DOI: 10.1002/cphc.201402589