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There are 25010 results for: content related to: Molpro: a general-purpose quantum chemistry program package

  1. Franck–Condon simulation of the photoelectron spectrum of AsCl2 and the photodetachment spectrum of AsClmath image employing UCCSD(T)-F12a potential energy functions: IE and EA of AsCl2

    Journal of Computational Chemistry

    Volume 32, Issue 8, June 2011, Pages: 1648–1660, Daniel K. W. Mok, Edmond P. F. Lee, Foo-Tim Chau and John M. Dyke

    Version of Record online : 15 FEB 2011, DOI: 10.1002/jcc.21743

  2. Coupled-Cluster Interaction Energies for 200-Atom Host–Guest Systems

    ChemPhysChem

    Volume 15, Issue 15, October 20, 2014, Pages: 3270–3281, Milica Andrejić, Prof. Ulf Ryde, Prof. Ricardo A. Mata and Dr. Pär Söderhjelm

    Version of Record online : 26 SEP 2014, DOI: 10.1002/cphc.201402379

  3. 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

    Version of Record online : 21 AUG 2012, DOI: 10.1002/chem.201200848

  4. You have full text access to this OnlineOpen article
    Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes

    Chemistry - A European Journal

    Volume 19, Issue 11, March 11, 2013, Pages: 3620–3628, Dr. J. Grant Hill and Xiaojun Hu

    Version of Record online : 18 FEB 2013, DOI: 10.1002/chem.201204312

  5. Modulation of Stacking Interactions by Transition-Metal Coordination: Ab Initio Benchmark Studies

    Chemistry - A European Journal

    Volume 16, Issue 18, May 10, 2010, Pages: 5391–5399, Shaun T. Mutter and James A. Platts

    Version of Record online : 1 APR 2010, DOI: 10.1002/chem.200902813

  6. Nb and Ta Adducts: Connecting d0 Metal Chlorides and Phosphorus Sulfide Cages

    Chemistry - A European Journal

    Volume 15, Issue 29, July 20, 2009, Pages: 7129–7138, Diana Hoppe, Dominik Schemmel, Martin Schütz and Arno Pfitzner

    Version of Record online : 16 JUN 2009, DOI: 10.1002/chem.200900370

  7. Structural parameters of the ground states of the quasi-stable diatomic anions CO, BF, and BCl as obtained by conventional Ab Initio methods

    International Journal of Quantum Chemistry

    Volume 115, Issue 12, June 15, 2015, Pages: 771–778, Ilias Magoulas, Aristotle Papakondylis and Aristides Mavridis

    Version of Record online : 12 MAR 2015, DOI: 10.1002/qua.24899

  8. Preorganized Anion Traps for Exploiting Anion–π Interactions: An Experimental and Computational Study

    Chemistry - A European Journal

    Volume 19, Issue 50, December 9, 2013, Pages: 16988–17000, Anne Bretschneider, Dr. Diego M. Andrada, Dr. Sebastian Dechert, Steffen Meyer, Prof. Dr. Ricardo A. Mata and Prof. Dr. Franc Meyer

    Version of Record online : 6 NOV 2013, DOI: 10.1002/chem.201302598

  9. State-specific multireference perturbation theory: development and present status

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 6, Issue 3, May/June 2016, Pages: 266–291, Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha Mahapatra, Anirban Ghosh and Suvonil Sinha Ray

    Version of Record online : 5 FEB 2016, DOI: 10.1002/wcms.1248

  10. Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 4, July/August 2011, Pages: 509–530, Dieter Cremer

    Version of Record online : 11 MAY 2011, DOI: 10.1002/wcms.58

  11. Long-range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2[BOND]O2, N2[BOND]N2 and O2[BOND]N2

    Journal of Computational Chemistry

    Volume 32, Issue 2, 30 January 2011, Pages: 279–290, Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, José Campos-Martínez and Ramón Hernández-Lamoneda

    Version of Record online : 19 JUL 2010, DOI: 10.1002/jcc.21619

  12. Study of Cl(H2O)n (n = 1–4) using basin-hopping method coupled with density functional theory

    Journal of Computational Chemistry

    Volume 35, Issue 2, 15 January 2014, Pages: 159–165, Shuai Jiang, Yi-Rong Liu, Teng Huang, Hui Wen, Kang-Ming Xu, Wei-Xiong Zhao, Wei-Jun Zhang and Wei Huang

    Version of Record online : 31 OCT 2013, DOI: 10.1002/jcc.23477

  13. Spectroscopic constants and molecular properties of the X2Π and a4Σ electronic states of the SiF radical

    International Journal of Quantum Chemistry

    Volume 112, Issue 14, 15 July 2012, Pages: 2615–2622, De-Heng Shi, Wen-Tao Li, Jin-Feng Sun, Zun-Lue Zhu and Yu-Fang Liu

    Version of Record online : 29 DEC 2011, DOI: 10.1002/qua.23275

  14. You have free access to this content
    Gaussian basis sets for molecular applications

    International Journal of Quantum Chemistry

    Volume 113, Issue 1, 5 January 2013, Pages: 21–34, J. Grant Hill

    Version of Record online : 29 OCT 2012, DOI: 10.1002/qua.24355

  15. Calculation of the stability of nonperiodic solids using classical force fields and the method of increments: N2o as an example

    Journal of Computational Chemistry

    Volume 36, Issue 18, July 5, 2015, Pages: 1420–1427, Carsten Müller and Daniel Spångberg

    Version of Record online : 14 MAY 2015, DOI: 10.1002/jcc.23939

  16. Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule

    International Journal of Quantum Chemistry

    Volume 113, Issue 7, 5 April 2013, Pages: 934–942, De-Heng Shi, Wen-Tao Li, Jin-Feng Sun and Zun-Lue Zhu

    Version of Record online : 21 FEB 2012, DOI: 10.1002/qua.24036

  17. Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2

    Journal of Computational Chemistry

    Volume 31, Issue 12, September 2010, Pages: 2273–2285, Viktor Bezugly, Pawel Wielgus, Miroslav Kohout and Frank R. Wagner

    Version of Record online : 25 MAR 2010, DOI: 10.1002/jcc.21519

  18. Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine

    ChemPhysChem

    Volume 14, Issue 13, September 16, 2013, Pages: 2920–2931, Sebastian Mai, Dr. Philipp Marquetand, Martin Richter, Dr. Jesús González-Vázquez and Prof. Dr. Leticia González

    Version of Record online : 25 JUL 2013, DOI: 10.1002/cphc.201300370

  19. Transition state theory thermal rate constants and RRKM-based branching ratios for the N(2D) + CH4 reaction based on multi-sState and multi-reference Ab Initio calculations of interest for the titan's chemistry

    Journal of Computational Chemistry

    Volume 33, Issue 28, 30 October 2012, Pages: 2211–2224, Chanda-Malis Ouk, Natalia Zvereva-Loëte, Yohann Scribano and Béatrice Bussery-Honvault

    Version of Record online : 10 JUL 2012, DOI: 10.1002/jcc.23054

  20. 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

    Volume 115, Issue 15, August 5, 2015, Pages: 989–1001, David L. A. Scarborough, Rika Kobayashi, Christopher D. Thompson and Ekaterina I. Izgorodina

    Version of Record online : 30 APR 2015, DOI: 10.1002/qua.24933