Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur (Unknown)
- New search for: Aeberhard, Philippe C.
- New search for: Arey, J. Samuel
- New search for: Lin, I-Chun
- New search for: Rothlisberger, Ursula
- New search for: Aeberhard, Philippe C.
- New search for: Arey, J. Samuel
- New search for: Lin, I-Chun
- New search for: Rothlisberger, Ursula
In:
Journal of Chemical Theory and Computation
;
5
, 1
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23-28
;
2009
- Article (Journal) / Electronic Resource
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Title:Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
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Additional title:Letter
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Contributors:Aeberhard, Philippe C. ( author ) / Arey, J. Samuel ( author ) / Lin, I-Chun ( author ) / Rothlisberger, Ursula ( author )
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Published in:Journal of Chemical Theory and Computation ; 5, 1 ; 23-28
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Publisher:
- New search for: American Chemical Society
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Publication date:2009-01-13
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:Unknown
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Source:
Table of contents – Volume 5, Issue 1
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.
- 1
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Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S N 2 Reaction of Acetate Ion with 1,2-DichloroethaneValero, Rosendo / Song, Lingchun / Gao, Jiali / Truhlar, Donald G. et al. | 2009
- 23
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Accurate DFT Descriptions for Weak Interactions of Molecules Containing SulfurAeberhard, Philippe C. / Arey, J. Samuel / Lin, I-Chun / Rothlisberger, Ursula et al. | 2009
- 29
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First-Principle Calculations of Large FullerenesCalaminici, Patrizia / Geudtner, Gerald / Köster, Andreas M. et al. | 2009
- 33
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A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl ChloridePabis, Anna / Paluch, Piotr / Szala, Joanna / Paneth, Piotr et al. | 2009
- 37
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A Multiscale Treatment of Angeli’s Salt DecompositionTorras, Juan / Seabra, Gustavo de M. / Roitberg, Adrian E. et al. | 2009
- 47
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Extracting Kinetic and Stationary Distribution Information from Short MD Trajectories via a Collection of Surrogate Diffusion ModelsCalderon, Christopher P. / Arora, Karunesh et al. | 2009
- 59
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Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional TunnelingKim, Yongho / Marenich, Aleksandr V. / Zheng, Jingjing / Kim, Kyung Hyun / Kołodziejska-Huben, Magdalena / Rostkowski, Michał / Paneth, Piotr / Truhlar, Donald G. et al. | 2009
- 59
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Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4′-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunnelingxref ref-type="fn" rid="fn1">†Kim, Yongho et al. | 2009
- 68
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Comparison of Semiempirical ZILSH and DFT Calculations of Exchange Constants in Fe4 Butterfly ComplexesO’Brien, Ted A. / Jones, Candace M. et al. | 2009
- 80
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Automatic Selection of Integral Thresholds by Extrapolation in Coulomb and Exchange Matrix ConstructionsRudberg, Elias / Rubensson, Emanuel H. / Sałek, Paweł et al. | 2009
- 86
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Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond InteractionsRao, Li / Ke, Hongwei / Fu, Gang / Xu, Xin / Yan, Yijing et al. | 2009
- 97
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Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded ComplexVargas, Alfredo / Hauser, Andreas / Lawson Daku, Latévi Max et al. | 2009
- 97
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Influence of Guest−Host Interactions on the Structural, Energetic, and Mos̈sbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded ComplexVargas, Alfredo et al. | 2009
- 116
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Gradient Projection Method for Constraint Optimization and Relaxed Energy Paths on Conical Intersection Spaces and Potential Energy SurfacesDick, Bernhard et al. | 2009
- 126
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SEST: Simulated Electronic Structure TheoryHollett, Joshua W. / Poirier, Raymond A. et al. | 2009
- 136
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Electronic Structure Calculations under Periodic Boundary Conditions Based on the Gaussian and Fourier Transform (GFT) MethodShimazaki, Tomomi / Asai, Yoshihiro et al. | 2009
- 144
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A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal ClustersBencini, Alessandro / Totti, Federico et al. | 2009
- 155
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Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with AcetoneRiley, Kevin E. / Murray, Jane S. / Politzer, Peter / Concha, Monica C. / Hobza, Pavel et al. | 2009
- 164
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Computation of Local and Global Properties of the Electron Localization Function Topology in CrystalsContreras-García, J. / Pendás, A. Martín / Recio, J. M. / Silvi, B. et al. | 2009
- 174
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An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and ChloromethaneSong, Lingchun / Mo, Yirong / Gao, Jiali et al. | 2009
- 186
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Location of Two Seams in the Proximity of the C 2v ππ* Minimum Energy Path of FormaldehydeDe Vico, Luca / Lindh, Roland et al. | 2009
- 192
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Validation of the B3LYP/N07D and PBE0/N07D Computational Models for the Calculation of Electronic g-TensorsBarone, Vincenzo / Cimino, Paola et al. | 2009
- 200
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Simulation of Vibrational Spectra of Large Molecules by Arbitrary Time PropagationKubelka, Jan / Bouř, Petr et al. | 2009
- 208
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Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted DerivativesDel Bene, Janet E. / Alkorta, Ibon / Elguero, José et al. | 2009
- 217
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Dissociative Electron Attachment to Formamide: Direct and Indirect Pathways from Resonant IntermediatesGoumans, T. P. M. / Gianturco, F. A. / Sebastianelli, F. / Baccarelli, I. / Rivail, J. L. et al. | 2009
- 222
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Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N SynthesisLundberg, Marcus / Kawatsu, Tsutomu / Vreven, Thom / Frisch, Michael J. / Morokuma, Keiji et al. | 2009