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There are 38177 results for: content related to: The Last Globally Stable Extended Alkane

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    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

  2. 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

  3. Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory

    Journal of Computational Chemistry

    Volume 29, Issue 8, June 2008, Pages: 1344–1352, József Csontos, Nicholas Y. Palermo, Richard F. Murphy and Sándor Lovas

    Version of Record online : 2 JAN 2008, DOI: 10.1002/jcc.20898

  4. 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

  5. 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

  6. 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

  7. 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

  8. Das letzte Alkan mit gestreckter Grundzustandskonformation

    Angewandte Chemie

    Volume 125, Issue 1, January 2, 2013, Pages: 482–485, Dipl.-Chem. Nils O. B. Lüttschwager, Dr. Tobias N. Wassermann, Prof. Dr. Ricardo A. Mata and Prof. Dr. Martin A. Suhm

    Version of Record online : 21 AUG 2012, DOI: 10.1002/ange.201202894

  9. 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

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    Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications

    International Journal of Quantum Chemistry

    Volume 115, Issue 5, March 5, 2015, Pages: 283–299, Takeshi Yanai, Yuki Kurashige, Wataru Mizukami, Jakub Chalupský, Tran Nguyen Lan and Masaaki Saitow

    Version of Record online : 22 OCT 2014, DOI: 10.1002/qua.24808

  11. 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

  12. Parallel pseudospectral electronic structure: II. Localized Møller–Plesset calculations

    Journal of Computational Chemistry

    Volume 19, Issue 9, 15 July 1998, Pages: 1030–1038, Michael D. Beachy, David Chasman, Richard A. Friesner and Robert B. Murphy

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(19980715)19:9<1030::AID-JCC4>3.0.CO;2-R

  13. From Eight-Membered 10π Electron Sulfur–Nitrogen Cycles to Bicycles and Cages: A Theoretical Approach

    Chemistry - A European Journal

    Volume 20, Issue 42, October 13, 2014, Pages: 13801–13810, Prof.Dr. Rolf Gleiter, Prof.Dr. Gebhard Haberhauer and Sascha Woitschetzki

    Version of Record online : 2 SEP 2014, DOI: 10.1002/chem.201402481

  14. 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

  15. Integral transformation with low-order scaling for large local second-order Møller–Plesset calculations

    Journal of Computational Chemistry

    Volume 19, Issue 11, August 1998, Pages: 1241–1254, Guntram Rauhut, Peter Pulay and Hans-Joachim Werner

    Version of Record online : 7 DEC 1998, DOI: 10.1002/(SICI)1096-987X(199808)19:11<1241::AID-JCC4>3.0.CO;2-K

  16. 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

  17. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 622–632, Amir Karton and Lars Goerigk

    Version of Record online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  18. 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

  19. 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

  20. Computational Studies on 3-Aza-Cope Rearrangements: Protonation- Induced Switch of Mechanism in the Reaction of Vinylpropargylamine

    Chemistry - A European Journal

    Volume 8, Issue 3, February 1, 2002, Pages: 641–649, Rainer F. Winter and Guntram Rauhut

    Version of Record online : 24 JAN 2002, DOI: 10.1002/1521-3765(20020201)8:3<641::AID-CHEM641>3.0.CO;2-X