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There are 27346 results for: content related to: Exploring new species on the [H, S, Se, Cl] potential energy surface

  1. Bonding and correlation analysis of various Si2CO isomers on the potential energy surface

    International Journal of Quantum Chemistry

    Volume 109, Issue 5, 2009, Pages: 907–919, Zhong-Jun Zhou, Hui-Ling Liu, Jian-Kang Yu, Guang-Tao Yu and Xu-Ri Huang

    Version of Record online : 25 NOV 2008, DOI: 10.1002/qua.21871

  2. Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand

    Chemistry - A European Journal

    Volume 19, Issue 48, November 25, 2013, Pages: 16272–16281, Urs Gellrich, Dr. Daniel Himmel, Prof. Dr. Markus Meuwly and Prof. Dr. Bernhard Breit

    Version of Record online : 14 OCT 2013, DOI: 10.1002/chem.201302132

  3. Tetragermacyclobutadiene: Energetically Disfavored with Respect to Its Structural Isomers

    Chemistry - A European Journal

    Volume 19, Issue 23, June 3, 2013, Pages: 7487–7495, J. Wayne Mullinax, David S. Hollman and Prof. Henry F. Schaefer III

    Version of Record online : 9 APR 2013, DOI: 10.1002/chem.201203481

  4. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

    Magnetic Resonance in Chemistry

    Volume 49, Issue 5, May 2011, Pages: 231–236, Teobald Kupka, Michał Stachów, Marzena Nieradka, Jakub Kaminsky, Tadeusz Pluta and Stephan P. A. Sauer

    Version of Record online : 9 MAR 2011, DOI: 10.1002/mrc.2738

  5. Isomers of SiCl3Li

    International Journal of Quantum Chemistry

    Volume 79, Issue 1, 2000, Pages: 17–24, Tao Wu, Xian-Yang Chen, Jian-Bo Peng, Chang-Sheng Shen, Guan-Zhi Ju and Quan Ju

    Version of Record online : 2 JUN 2000, DOI: 10.1002/1097-461X(2000)79:1<17::AID-QUA3>3.0.CO;2-B

  6. 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

  7. Silaacetylene: A possible target for experimental studies

    Journal of Computational Chemistry

    Volume 17, Issue 7, May 1996, Pages: 781–789, Ralf Stegmann and Gernot Frenking

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199605)17:7<781::AID-JCC3>3.0.CO;2-O

  8. Investigation of the Benzene–Naphthalene and Naphthalene–Naphthalene Potential Energy Surfaces: DFT/CCSD(T) Correction Scheme

    ChemPhysChem

    Volume 9, Issue 12, August 25, 2008, Pages: 1702–1708, Miroslav Rubeš, Ota Bludský and Petr Nachtigall

    Version of Record online : 23 JUL 2008, DOI: 10.1002/cphc.200800274

  9. Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment

    Journal of Computational Chemistry

    Volume 33, Issue 3, 30 January 2012, Pages: 319–330, Yulia N. Kalugina, Victor N. Cherepanov, Mikhail A. Buldakov, Natalia Zvereva-Loëte and Vincent Boudon

    Version of Record online : 21 NOV 2011, DOI: 10.1002/jcc.21981

  10. A theoretical analysis of substituted aromatic compounds

    International Journal of Quantum Chemistry

    Volume 113, Issue 8, 15 April 2013, Pages: 1171–1179, Manikanthan Bhavaraju and Steven R. Gwaltney

    Version of Record online : 22 JUN 2012, DOI: 10.1002/qua.24231

  11. Spin-Adapted restricted Hartree–Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals

    International Journal of Quantum Chemistry

    Volume 55, Issue 2, 15 July 1995, Pages: 187–203, Pavel Neogrády and Miroslav Urban

    Version of Record online : 21 SEP 2004, DOI: 10.1002/qua.560550214

  12. Ab Initio Theory for Accurate Spectroscopic Constants and Molecular Properties

    Standard Article

    Handbook of High-resolution Spectroscopy

    David P. Tew, Wim Klopper, Rafał A. Bachorz and Christof Hättig

    Published Online : 15 SEP 2011, DOI: 10.1002/9780470749593.hrs007

  13. 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

  14. You have full text access to this OnlineOpen article
    Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems

    International Journal of Quantum Chemistry

    Volume 115, Issue 15, August 5, 2015, Pages: 948–982, Matteo Piccardo, Julien Bloino and Vincenzo Barone

    Version of Record online : 10 JUN 2015, DOI: 10.1002/qua.24931

  15. Gas-phase reactions of SiHn+ (n = 1,2) with NF3: A computational investigation on the detailed mechanistic aspects

    Journal of Computational Chemistry

    Volume 33, Issue 24, 15 September 2012, Pages: 1918–1926, Paola Antoniotti, Elena Bottizzo, Stefano Borocci, Maria Giordani and Felice Grandinetti

    Version of Record online : 28 MAY 2012, DOI: 10.1002/jcc.23023

  16. Gas-phase reactions of XH3+ (X = C, Si, Ge) with NF3: a comparative investigation on the detailed mechanistic aspects

    Journal of Mass Spectrometry

    Volume 44, Issue 9, September 2009, Pages: 1348–1358, Paola Antoniotti, Lorenza Operti, Roberto Rabezzana, Francesca Turco, Cristina Zanzottera, Maria Giordani and Felice Grandinetti

    Version of Record online : 17 JUL 2009, DOI: 10.1002/jms.1617

  17. Ion chemistry in germane/fluorocompounds gaseous mixtures: a mass spectrometric and theoretical study

    Journal of Mass Spectrometry

    Volume 43, Issue 10, October 2008, Pages: 1320–1333, Paola Antoniotti, Roberto Rabezzana, Francesca Turco, Stefano Borocci, Maria Giordani and Felice Grandinetti

    Version of Record online : 26 MAR 2008, DOI: 10.1002/jms.1404

  18. 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

  19. Disaccharide-Containing Macrocycles by Click Chemistry and Intramolecular Glycosylation

    European Journal of Organic Chemistry

    Volume 2012, Issue 15, May 2012, Pages: 2945–2956, Vinod K. Tiwari, Amit Kumar and Richard R. Schmidt

    Version of Record online : 13 APR 2012, DOI: 10.1002/ejoc.201101815

  20. Helium Nanodroplet Isolation Spectroscopy and ab Initio Calculations of HO3[BOND](O2)n Clusters

    ChemPhysChem

    Volume 14, Issue 4, March 18, 2013, Pages: 764–770, Tao Liang, Dr. Paul L. Raston and Prof. Gary E. Douberly

    Version of Record online : 9 NOV 2012, DOI: 10.1002/cphc.201200712