Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction (English)
- New search for: Rhee, Young Min
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In:
Journal of chemical theory and computation
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5
, 5
; 1224-1236
;
2009
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ISSN:
- Article (Journal) / Print
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Title:Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration Interaction
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Contributors:
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Published in:Journal of chemical theory and computation ; 5, 5 ; 1224-1236
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Publisher:
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Place of publication:Washington, DC
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Publication date:2009
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: che 21.7 / che 53 / che 53 i / che 21.7 i
- New search for: 35.11 / 35.11 / 35.06 / 35.06
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Table of contents – Volume 5, Issue 5
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin SeparationChoi, Young Cheol / Kim, Woo Youn / Lee, Han Myoung / Kim, Kwang S. et al. | 2009
- 1224
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Quartic-Scaling Analytical Gradient of Quasidegenerate Scaled Opposite Spin Second-Order Perturbation Corrections to Single Excitation Configuration InteractionRhee, Young Min / Casanova, David / Head-Gordon, Martin et al. | 2009
- 1237
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Conformational Stability and Spin States of Cobalt(II) Acetylacetonate: CASPT2 and DFT StudyRadoń, Mariusz / Srebro, Monika / Broclawik, Ewa et al. | 2009
- 1245
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Molecular Orbital-Averaged Fukui Function for the Reactivity Description of Alkaline Earth Metal Oxide ClustersSablon, Nick / Proft, Frank De / Geerlings, Paul et al. | 2009
- 1254
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- 1266
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Theoretical Study of the Reaction Mechanism of named-content content-type="genus-species">Streptomyces coelicolor Type II DehydroquinaseBlomberg, L.Mattias et al. | 2009
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- 1343
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Calculation of Hypershielding Contribution to Isotropic Nitrogen Shielding in Strong Magnetic FieldsBoyd, Jonathan / Pagola, Gabriel I. / Caputo, Maria C. / Ferraro, Marta B. / Lazzeretti, Paolo et al. | 2009
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- 1361
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Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site AnaloguesNiu, Shuqiang / Nichols, Jeffrey A. / Ichiye, Toshiko et al. | 2009
- 1369
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Computer Simulations of Peptides from the p53 DNA Binding DomainKhalili, Mey / Wales, David J. et al. | 2009
- 1393
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Thermostat Artifacts in Replica Exchange Molecular Dynamics SimulationsRosta, Edina / Buchete, Nicolae-Viorel / Hummer, Gerhard et al. | 2009
- 1400
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- 1432
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Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure PredictionKaramertzanis, Panagiotis G. / Kazantsev, Andrei V. / Issa, Nizar / Welch, Gareth W.A. / Adjiman, Claire S. / Pantelides, Constantinos C. / Price, Sarah L. et al. | 2009