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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 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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2
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases
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Pnicogen Bonded Complexes of PO2X (X = F, Cl) with Nitrogen Bases

Alkorta, Ibon ; Elguero, José ; Del Bene, Janet E

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-10, Vol.117 (40), p.10497-10503 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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3
Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study
Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study
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Singlet and Triplet Excited States and Intersystem Crossing in Free-Base Porphyrin: TDDFT and DFT/MRCI Study

Perun, Serhiy ; Tatchen, Jörg ; Marian, Christel M.

Chemphyschem, 2008-02, Vol.9 (2), p.282-292 [Periódico revisado por pares]

Weinheim: WILEY-VCH Verlag

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4
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
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Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

Ruckenbauer, Matthias ; Barbatti, Mario ; Müller, Thomas ; Lischka, Hans

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2790-2799 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
Mechanism for Different Fluorescence Response of a Coumarin–Amide–Dipicolylamine Linkage to Zn(II) and Cd(II) in Water
Mechanism for Different Fluorescence Response of a Coumarin–Amide–Dipicolylamine Linkage to Zn(II) and Cd(II) in Water
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Mechanism for Different Fluorescence Response of a Coumarin–Amide–Dipicolylamine Linkage to Zn(II) and Cd(II) in Water

Sumiya, Shigehiro ; Shiraishi, Yasuhiro ; Hirai, Takayuki

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-02, Vol.117 (7), p.1474-1482 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
Quantum-Chemical Studies on the Favored and Rare Tautomers of Neutral and Redox Adenine
Quantum-Chemical Studies on the Favored and Rare Tautomers of Neutral and Redox Adenine
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Quantum-Chemical Studies on the Favored and Rare Tautomers of Neutral and Redox Adenine

Raczyńska, Ewa D ; Makowski, Mariusz ; Zientara-Rytter, Katarzyna ; Kolczyńska, Katarzyna ; Stępniewski, Tomasz M ; Hallmann, Małgorzata

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-02, Vol.117 (7), p.1548-1559 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY
QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY
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QM/MM Excited State Molecular Dynamics and Fluorescence Spectroscopy of BODIPY

Briggs, Edward A ; Besley, Nicholas A ; Robinson, David

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (12), p.2644-2650 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
Theoretical Calculation of Reorganization Energy for Electron Self-Exchange Reaction by Constrained Density Functional Theory and Constrained Equilibrium Thermodynamics
Theoretical Calculation of Reorganization Energy for Electron Self-Exchange Reaction by Constrained Density Functional Theory and Constrained Equilibrium Thermodynamics
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Theoretical Calculation of Reorganization Energy for Electron Self-Exchange Reaction by Constrained Density Functional Theory and Constrained Equilibrium Thermodynamics

Ren, Hai-Sheng ; Ming, Mei-Jun ; Ma, Jian-Yi ; Li, Xiang-Yuan

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (33), p.8017-8025 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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9
Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer
Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer
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Is Uracil Aromatic? The Enthalpies of Hydrogenation in the Gaseous and Crystalline Phases, and in Aqueous Solution, as Tools to Obtain an Answer

Galvão, Tiago L. P ; Rocha, Inês M ; Ribeiro da Silva, Maria D. M. C ; Ribeiro da Silva, Manuel A. V

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-07, Vol.117 (28), p.5826-5836 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues
Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues
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Enhanced Intersystem Crossing Rate in Polymethine-Like Molecules: Sulfur-Containing Squaraines versus Oxygen-Containing Analogues

Peceli, Davorin ; Hu, Honghua ; Fishman, Dmitry A ; Webster, Scott ; Przhonska, Olga V ; Kurdyukov, Vladimir V ; Slominsky, Yurii L ; Tolmachev, Alexey I ; Kachkovski, Alexey D ; Gerasov, Andrey O ; Masunov, Artëm E ; Hagan, David J ; Van Stryland, Eric W

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-03, Vol.117 (11), p.2333-2346 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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Deste Autor:

  1. Matta, C
  2. Boyd, R

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  1. Molecular Structure
  2. Quantum Theory
  3. Quantum Theory
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