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There are 7317179 results for: content related to: Stefan Grimme

  1. Density functional tight binding: application to organic and biological molecules

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 1, January/February 2014, Pages: 49–61, Michael Gaus, Qiang Cui and Marcus Elstner

    Article first published online : 13 JUN 2013, DOI: 10.1002/wcms.1156

  2. Density functional theory with London dispersion corrections

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 2, March/April 2011, Pages: 211–228, Stefan Grimme

    Article first published online : 16 MAR 2011, DOI: 10.1002/wcms.30

  3. Stefan Grimme

    Angewandte Chemie

    Volume 125, Issue 35, August 26, 2013, Pages: 9246–9247,

    Article first published online : 15 APR 2013, DOI: 10.1002/ange.201301621

  4. Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules

    European Journal of Organic Chemistry

    Volume 1998, Issue 8, August 1998, Pages: 1491–1509, Stefan Grimme, Jörg Harren, Adam Sobanski and Fritz Vögtle

    Article first published online : 7 DEC 1998, DOI: 10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6

  5. Spin-component-scaled electron correlation methods

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 6, November/December 2012, Pages: 886–906, Stefan Grimme, Lars Goerigk and Reinhold F. Fink

    Article first published online : 22 JUN 2012, DOI: 10.1002/wcms.1110

  6. Recent trends in conformational analysis

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 4, July/August 2012, Pages: 613–641, Andrea Mazzanti and Daniele Casarini

    Article first published online : 21 NOV 2011, DOI: 10.1002/wcms.96

  7. Quantum Chemical Calculation of Tautomeric Equilibria

    Tautomerism: Methods and Theories

    Liudmil Antonov, Pages: 337–368, 2013

    Published Online : 25 OCT 2013, DOI: 10.1002/9783527658824.ch13

  8. 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

    Article first published online : 3 FEB 2015, DOI: 10.1002/jcc.23837

  9. Elasticity of Crystalline Molecular Explosives

    Propellants, Explosives, Pyrotechnics

    Volume 40, Issue 3, June 2015, Pages: 333–350, Daniel E. Hooks, Kyle J. Ramos, C. A. Bolme and Marc J. Cawkwell

    Article first published online : 14 APR 2015, DOI: 10.1002/prep.201400282

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    Noncovalent interactions in biochemistry

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 1, Issue 1, January/February 2011, Pages: 3–17, Kevin E. Riley and Pavel Hobza

    Article first published online : 21 JAN 2011, DOI: 10.1002/wcms.8

  11. Conformational Analysis of δ-Lactones by DFT Calculations: The Parent Compound and its Monomethyl and Selected Dimethyl Derivatives

    Chemistry - A European Journal

    Volume 19, Issue 4, January 21, 2013, Pages: 1288–1302, Dipl.-Chem. Fabian Weber and Prof. Dr. Reinhard Brückner

    Article first published online : 7 JAN 2013, DOI: 10.1002/chem.201202988

  12. Intermolecular Hydroamination of Vinylarenes by Iminoanilide Alkaline-Earth Catalysts: A Computational Scrutiny of Mechanistic Pathways

    Chemistry - A European Journal

    Volume 20, Issue 29, July 14, 2014, Pages: 8988–9001, Dr. Sven Tobisch

    Article first published online : 24 JUN 2014, DOI: 10.1002/chem.201402557

  13. Double-hybrid density functionals

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 4, Issue 6, November/December 2014, Pages: 576–600, Lars Goerigk and Stefan Grimme

    Article first published online : 25 JUL 2014, DOI: 10.1002/wcms.1193

  14. Wavefunction methods for noncovalent interactions

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 304–326, Edward G. Hohenstein and C. David Sherrill

    Article first published online : 15 JUL 2011, DOI: 10.1002/wcms.84

  15. Decafluorocyclohex-1-ene at 4.2 K – crystal structure and theoretical analysis of weak interactions

    Acta Crystallographica Section B

    Volume 69, Issue 4, August 2013, Pages: 395–404, Ľubomír Smrčok, Pavel Mach and Armel Le Bail

    DOI: 10.1107/S2052519213013365

  16. C-13 Chemical-Shift Tensors in Organic Materials

    Standard Article

    Encyclopedia of Analytical Chemistry

    James K. Harper and Robbie J. Iuliucci

    Published Online : 15 SEP 2014, DOI: 10.1002/9780470027318.a9295

  17. Computationally deciphering palladium-catalyzed reaction mechanisms

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Theresa Sperger, Henry C. Fisher and Franziska Schoenebeck

    Article first published online : 11 FEB 2016, DOI: 10.1002/wcms.1244

  18. Accurate Computation of Structures and Strain Energies of Cyclophanes with Modern DFT Methods

    Israel Journal of Chemistry

    Volume 52, Issue 1-2, February 2012, Pages: 180–192, Stefan Grimme and Christian Mück-Lichtenfeld

    Article first published online : 17 FEB 2012, DOI: 10.1002/ijch.201100099

  19. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

    Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity

    Claude Daul, Matija Zlatar, Maja Gruden-Pavlović, Marcel Swart, Pages: 7–34, 2015

    Published Online : 3 OCT 2015, DOI: 10.1002/9781118898277.ch2

  20. 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

    Article first published online : 14 OCT 2013, DOI: 10.1002/chem.201302132