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Refinado por: materia: Chemistry eliminar materia: Quantum Theory eliminar Physics, Atomic, Molecular & Chemical eliminar Models, Molecular eliminar
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Perspective: Reaches of chemical physics in biology
Perspective: Reaches of chemical physics in biology
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Perspective: Reaches of chemical physics in biology

Gruebele, Martin ; Thirumalai, D.

The Journal of chemical physics, 2013-09, Vol.139 (12), p.121701-121701 [Revista revisada por pares]

United States: American Institute of Physics

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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Walker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Revista revisada por pares]

Washington, DC: American Chemical Society

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3
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

CHAI, Jeng-Da ; HEAD-GORDON, Martin

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (44), p.6615-6620 [Revista revisada por pares]

Cambridge: Royal Society of Chemistry

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4
Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction
Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction
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Tetrel bond-σ-hole bond as a preliminary stage of the SN2 reaction

Grabowski, S awomir J

Physical chemistry chemical physics : PCCP, 2014-02, Vol.16 (5), p.1824-1834 [Revista revisada por pares]

England

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5
An overlap fitted chain of spheres exchange method
An overlap fitted chain of spheres exchange method
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An overlap fitted chain of spheres exchange method

Izsák, Róbert ; Neese, Frank

The Journal of chemical physics, 2011-10, Vol.135 (14), p.144105-144105-11 [Revista revisada por pares]

United States: American Institute of Physics

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6
On the Physical Nature of Halogen Bonds: A QTAIM Study
On the Physical Nature of Halogen Bonds: A QTAIM Study
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On the Physical Nature of Halogen Bonds: A QTAIM Study

Syzgantseva, Olga A ; Tognetti, Vincent ; Joubert, Laurent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-09, Vol.117 (36), p.8969-8980 [Revista revisada por pares]

Washington, DC: American Chemical Society

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7
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Harder, Edward ; Damm, Wolfgang ; Maple, Jon ; Wu, Chuanjie ; Reboul, Mark ; Xiang, Jin Yu ; Wang, Lingle ; Lupyan, Dmitry ; Dahlgren, Markus K ; Knight, Jennifer L ; Kaus, Joseph W ; Cerutti, David S ; Krilov, Goran ; Jorgensen, William L ; Abel, Robert ; Friesner, Richard A

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.281-296 [Revista revisada por pares]

United States: American Chemical Society

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8
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Zhao, Jinfeng ; Chen, Junsheng ; Liu, Jianyong ; Hoffmann, Mark R

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.11990-11999 [Revista revisada por pares]

England

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9
Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings
Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings
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Toward a More Complete Understanding of Noncovalent Interactions Involving Aromatic Rings

Wheeler, Steven E ; Bloom, Jacob W. G

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (32), p.6133-6147 [Revista revisada por pares]

United States: American Chemical Society

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10
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Wu, Qunyan ; Zhang, Tian ; Peng, Qian ; Wang, Dong ; Shuai, Zhigang

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (12), p.5545-5552 [Revista revisada por pares]

England

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