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There are 13702 results for: content related to: Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems

  1. The ONIOM method: its foundation and applications to metalloenzymes and photobiology

    Wiley Interdisciplinary Reviews: Computational Molecular Science

    Volume 2, Issue 2, March/April 2012, Pages: 327–350, Lung Wa Chung, Hajime Hirao, Xin Li and Keiji Morokuma

    Version of Record online : 13 JUL 2011, DOI: 10.1002/wcms.85

  2. Anisotropic displacement parameters for H atoms using an ONIOM approach

    Acta Crystallographica Section B

    Volume 62, Issue 5, October 2006, Pages: 875–888, Andrew E. Whitten and Mark A. Spackman

    DOI: 10.1107/S0108768106020787

  3. XO: An extended ONIOM method for accurate and efficient modeling of large systems

    Journal of Computational Chemistry

    Volume 33, Issue 27, 15 October 2012, Pages: 2142–2160, Wenping Guo, Anan Wu, Igor Ying Zhang and Xin Xu

    Version of Record online : 5 JUL 2012, DOI: 10.1002/jcc.23051

  4. Proton affinities of deoxyribonucleosides via the ONIOM-ccCA methodology

    Journal of Computational Chemistry

    Volume 33, Issue 32, 15 December 2012, Pages: 2590–2601, Amanda G. Riojas, Joshua R. John, T. Gavin Williams and Angela K. Wilson

    Version of Record online : 1 SEP 2012, DOI: 10.1002/jcc.23102

  5. Beyond the Continuum Approach

    Continuum Solvation Models in Chemical Physics: From Theory to Applications

    Modesto Orozco, Ivan Marchán, Ignacio Soteras, Thom Vreven, Keiji Morokuma, Kurt V. Mikkelsen, Alberto Milani, Matteo Tommasini, Mirella Del Zoppo, Chiara Castiglioni, Manuel A. Aguilar, Maria L. Sánchez, M. Elena Martín, Ignacio Fdez. Galván, Hirofumi Sato, Pages: 499–605, 2007

    Published Online : 7 DEC 2007, DOI: 10.1002/9780470515235.ch4

  6. 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

  7. A DFT study on Cu(I) coordination in Cu-ZSM-5: Effects of the functional choice and tuning of the ONIOM approach

    Journal of Computational Chemistry

    Volume 36, Issue 9, April 5, 2015, Pages: 660–669, Simone Morpurgo

    Version of Record online : 13 FEB 2015, DOI: 10.1002/jcc.23843

  8. Modeling Photobiology Using Quantum Mechanics and Quantum Mechanics/Molecular Mechanics Calculations

    Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology

    Xin Li, Lung Wa Chung, Keiji Morokuma, Pages: 397–433, 2011

    Published Online : 5 JUL 2011, DOI: 10.1002/9780470930779.ch12

  9. Chirality Effects on the IRMPD Spectra of Basket Resorcinarene/Nucleoside Complexes

    Chemistry - A European Journal

    Volume 18, Issue 27, July 2, 2012, Pages: 8320–8328, Prof. Antonello Filippi, Dr. Caterina Fraschetti, Prof. Susanna Piccirillo, Prof. Flaminia Rondino, Prof. Bruno Botta, Dr. Ilaria D'Acquarica, Dr. Andrea Calcaterra and Prof. Maurizio Speranza

    Version of Record online : 13 JUN 2012, DOI: 10.1002/chem.201200614

  10. Estimated H-atom anisotropic displacement parameters: a comparison between different methods and with neutron diffraction results

    Acta Crystallographica Section A

    Volume 64, Issue 4, July 2008, Pages: 465–475, Parthapratim Munshi, Anders Ø. Madsen, Mark A. Spackman, Sine Larsen and Riccardo Destro

    DOI: 10.1107/S010876730801341X

  11. Theoretical study of inclusion of a dinuclear platinum(II) complex in α, β, and γ-cyclodextrins

    International Journal of Quantum Chemistry

    Volume 112, Issue 20, 15 October 2012, Pages: 3403–3408, Nathália Magalhães Paixão, Lucas Fagundes Esteves, Cleber Paulo Andrada Anconi, Clebio Soares Nascimento Jr., Wagner Batista De Almeida, Hélio Ferreira Dos Santos and Luiz Antônio Sodré Costa

    Version of Record online : 12 JUL 2012, DOI: 10.1002/qua.24271

  12. Binding of piano-stool Ru(II) complexes to DNA; QM/MM study

    Journal of Computational Chemistry

    Volume 33, Issue 26, 5 October 2012, Pages: 2092–2101, Zdeněk Futera, James A. Platts and Jaroslav V. Burda

    Version of Record online : 18 JUN 2012, DOI: 10.1002/jcc.23045

  13. ONIOM study of dissociated hydrogen and water on ZnO surface

    International Journal of Quantum Chemistry

    Volume 112, Issue 19, 5 October 2012, Pages: 3223–3227, João B. L. Martins, Carlton A. Taft, Elson Longo, Elton A. S. de Castro, Wiliam F. da Cunha, José R. S. Politi and Ricardo Gargano

    Version of Record online : 11 MAY 2012, DOI: 10.1002/qua.24147

  14. Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation

    Journal of Computational Chemistry

    Volume 31, Issue 8, June 2010, Pages: 1670–1680, G. Cilpa, M. T. Hyvönen, A. Koivuniemi and M.-L. Riekkola

    Version of Record online : 19 JAN 2010, DOI: 10.1002/jcc.21453

  15. Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls

    International Journal of Quantum Chemistry

    Volume 113, Issue 5, 5 March 2013, Pages: 723–728, Ellie L. Uzunova, Hans Mikosch and Georgi St. Nikolov

    Version of Record online : 27 MAR 2012, DOI: 10.1002/qua.24059

  16. Application of QM simulations and multivariate analysis in the study of alkene reactivity in the zeolite H-ZSM5

    Journal of Chemometrics

    Volume 22, Issue 6, June 2008, Pages: 372–377, Duangkamol Gleeson

    Version of Record online : 27 MAY 2008, DOI: 10.1002/cem.1139

  17. Crystal types and their distribution in the bark of African genistoid legumes (Fabaceae tribes Sophoreae, Podalyrieae, Crotalarieae and Genisteae)

    Botanical Journal of the Linnean Society

    Volume 178, Issue 4, August 2015, Pages: 620–632, Ekaterina L. Kotina, Anna V. Stepanova, Alexei A. Oskolski, Patricia M. Tilney and Ben-Erik Van Wyk

    Version of Record online : 12 JUN 2015, DOI: 10.1111/boj.12292

  18. Mononuclear Iridium Dinitrogen Complexes Bonded to Zeolite HY

    Chemistry - A European Journal

    Volume 21, Issue 2, January 7, 2015, Pages: 631–640, Dr. Dong Yang, Dr. Mingyang Chen, Claudia Martinez-Macias, Prof.  David A. Dixon and Prof. Bruce C. Gates

    Version of Record online : 7 NOV 2014, DOI: 10.1002/chem.201404794

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    Appendix: Risk and Return of Asset Classes and Risk Factors Through Business Cycles

    The New Science of Asset Allocation: Risk Management in a Multi-Asset World

    Thomas Schneeweis, Garry B. Crowder, Hossein Kazemi, Pages: 251–270, 2011

    Published Online : 6 DEC 2011, DOI: 10.1002/9781118268223.app1

  20. An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: The case of the nonheme iron enzyme 8R–LOX

    Journal of Computational Chemistry

    Volume 34, Issue 2, 15 January 2013, Pages: 141–148, Eric A. C. Bushnell and James W. Gauld

    Version of Record online : 5 SEP 2012, DOI: 10.1002/jcc.23114