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There are 9879 results for: content related to: Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

  1. Prediction of hydrocarbon enthalpies of formation by various thermochemical schemes

    Journal of Computational Chemistry

    Volume 33, Issue 25, 30 September 2012, Pages: 2032–2042, Brent R. Wilson, Nathan J. DeYonker and Angela K. Wilson

    Version of Record online : 13 JUN 2012, DOI: 10.1002/jcc.23038

  2. 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

  3. 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

    Version of Record online : 5 MAR 2015, DOI: 10.1002/jcc.23873

  4. Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters

    ChemPhysChem

    Volume 14, Issue 12, August 26, 2013, Pages: 2678–2686, Dr. Yan Li and Prof. Dr. Bernd Hartke

    Version of Record online : 3 JUL 2013, DOI: 10.1002/cphc.201300323

  5. Testing the ONIOM G2R3 model against donor–acceptor dissociation energies of group 13–15 complexes: Accuracy comparable to CCSD(T)/aug-CC-pVTZ at a fraction of the resource cost

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1493–1499, Thomas M. Gilbert

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21725

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    Cytochrome c biogenesis in Campylobacter jejuni requires cytochrome c6 (CccA; Cj1153) to maintain apocytochrome cysteine thiols in a reduced state for haem attachment

    Molecular Microbiology

    Volume 96, Issue 6, June 2015, Pages: 1298–1317, Yang-Wei Liu and David J. Kelly

    Version of Record online : 24 APR 2015, DOI: 10.1111/mmi.13008

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

    Journal of Computational Chemistry

    Volume 36, Issue 26, October 5, 2015, Pages: 1954–1972, Anirban Ghosh, Rajat K. Chaudhuri, Sudip Chattopadhyay and Uttam Sinha Mahapatra

    Version of Record online : 13 AUG 2015, DOI: 10.1002/jcc.24037

  8. Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1528–1540, Slawomir Berski, Zdzislaw Latajka and Agnieszka J. Gordon

    Version of Record online : 1 FEB 2011, DOI: 10.1002/jcc.21731

  9. Enthalpies of formation of phosphorus and oxygen compounds determined by the correlation consistent composite approach

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3256–3260, Nelson H. Morgon

    Version of Record online : 24 MAY 2012, DOI: 10.1002/qua.24178

  10. 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

    Version of Record online : 23 SEP 2014, DOI: 10.1002/qua.24792

  11. Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets

    Chirality

    Volume 25, Issue 10, October 2013, Pages: 606–616, Kenneth B. Wiberg, Marco Caricato, Yi-Gui Wang and Patrick H. Vaccaro

    Version of Record online : 1 JUL 2013, DOI: 10.1002/chir.22184

  12. The gas phase hydrogen-bonded dimers of HOCl: A high-level quantum chemical study

    International Journal of Quantum Chemistry

    Volume 110, Issue 8, July 2010, Pages: 1489–1499, Hossein Roohi, Ali-Reza Nowroozi and Fazlola Eshghi

    Version of Record online : 13 OCT 2009, DOI: 10.1002/qua.22284

  13. 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

    Version of Record online : 18 OCT 2012, DOI: 10.1002/qua.24334

  14. Theoretical study of free and encapsulated carboxylic acid and amide dimers

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 734–739, Demeter Tzeli, Ioannis D. Petsalakis, Giannoula Theodorakopoulos, Dariush Ajami and Julius Rebek Jr

    Version of Record online : 29 MAR 2012, DOI: 10.1002/qua.24062

  15. 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

    Version of Record online : 4 FEB 2015, DOI: 10.1002/kin.20905

  16. Quantum-Mechanical Energy Calculations in Chemistry

    Helvetica Chimica Acta

    Volume 84, Issue 6, June 13, 2001, Pages: 1328–1341, Libuše Šroubková and Rudolf Zahradník

    Version of Record online : 26 JUL 2001, DOI: 10.1002/1522-2675(20010613)84:6<1328::AID-HLCA1328>3.0.CO;2-0

  17. Factors affecting the severity of central centrifugal cicatricial alopecia

    International Journal of Dermatology

    Volume 55, Issue 6, June 2016, Pages: e338–e343, Poonkiat Suchonwanit, Clare E. Hector, Ghada A. Bin Saif and Amy J. McMichael

    Version of Record online : 15 JAN 2016, DOI: 10.1111/ijd.13061

  18. Symmetry breaking and electron correlation in O2, O2, and O2+: A comparison of coupled cluster and quadratic configuration interaction approaches

    International Journal of Quantum Chemistry

    Volume 58, Issue 1, 1996, Pages: 29–39, Charu A. Chandrasekher, K. S. Griffith and Gregory I. Gellene

    Version of Record online : 6 DEC 1998, DOI: 10.1002/(SICI)1097-461X(1996)58:1<29::AID-QUA4>3.0.CO;2-#

  19. Interaction between NH2NO and H2O2: A quantum chemistry study

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1972–1981, Hossein Roohi, Alireza Nowroozi, Sadegh Bavafa, Fahemeh Akbary and Fazlola Eshghi

    Version of Record online : 3 NOV 2009, DOI: 10.1002/qua.22364

  20. Comparative study on formamide–water complex

    International Journal of Quantum Chemistry

    Volume 110, Issue 10, 15 August 2010, Pages: 1994–2003, M. Nagaraju and G. Narahari Sastry

    Version of Record online : 3 NOV 2009, DOI: 10.1002/qua.22368