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Conical intersections and double excitations in time-dependent density functional theory

Molecular physics, 2006-03, Vol.104 (5-7), p.1039-1051

2006

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Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-02, Vol.107 (6), p.829-837

2003

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Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

Journal of physical chemistry. C, 2010-11, Vol.114 (44), p.18894-18902

2010

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Quantum Chemistry Studies of Electronically Excited Nitrobenzene, TNA, and TNT

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-11, Vol.115 (44), p.12286-12297

2011

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Mechanism and Dynamics of Azobenzene Photoisomerization

Journal of the American Chemical Society, 2003-07, Vol.125 (27), p.8098-8099

2003

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Combined DFT and electrostatics study of the proton pumping mechanism in cytochrome c oxidase

Biochimica et biophysica acta, 2006-08, Vol.1757 (8), p.1035-1046

2006

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Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-06, Vol.104 (22), p.5161-5175

2000

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DFT/Electrostatic Calculations of pKa Values in Cytochrome c Oxidase

The journal of physical chemistry. B, 2005-03, Vol.109 (8), p.3616-3626

2005

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Redox-Dependent pKa of CuB Histidine Ligand in Cytochrome c Oxidase

The journal of physical chemistry. B, 2004-11, Vol.108 (47), p.18383-18389

2004

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A quantum chemistry study of Diels-Alder dimerizations in benzeneand anthracene

The Journal of chemical physics, 2009-07, Vol.131 (2), p.024313-024313-11

2009

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A quantum chemistry study of Diels-Alder dimerizations in benzene and anthracene

The Journal of chemical physics, 2009-07, Vol.131 (2), p.024313-024313

2009

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Quantum Energy Flow and trans-Stilbene Photoisomerization: an Example of a Non-RRKM Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-12, Vol.107 (49), p.10706-10716

2003

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Anharmonic Vibrational Properties of Explosives from Temperature-Dependent Raman

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-11, Vol.109 (44), p.9919-9927

2005

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Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials

Physical review. B, Condensed matter, 2003-06, Vol.67 (23), Article 235101

2003

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DFT/Electrostatic Calculations of pK a Values in Cytochrome c Oxidase

The journal of physical chemistry. B, 2005-03, Vol.109 (8), p.3616-3626

2005

Volltextzugriff (PDF)

Photochemistry from first principles — advances and future prospects

Journal of photochemistry and photobiology. A, Chemistry., 2001-11, Vol.144 (2-3), p.229-235

2001

Volltextzugriff (PDF)

DFT/Electrostatic Calculations of p K a Values in Cytochrome c Oxidase

The journal of physical chemistry. B, 2005-03, Vol.109 (8), p.3616-3626

2005

Volltextzugriff (PDF)

Redox-Dependent p K a of Cu B Histidine Ligand in Cytochrome c Oxidase

The journal of physical chemistry. B, 2004-11, Vol.108 (47), p.18383-18389

2004

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Using the theory of positive disintegration as an heuristic device to structure the narrative of becoming a teacher

Quenneville, Jason A. E

2006

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Vibrational spectrum, ab initio calculations, conformational equilibria and torsional modes of 1,3-dichloropropane

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2004-02, Vol.60 (3), p.659-671

2004

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First principles studies of cis-trans photoisomerization dynamics and excited states in ethylene, stilbene, azobenzene and TATB

Quenneville, Jason Mahoney

2003

Volltextzugriff (PDF)

Photochemistry from first principles - advances and future prospects : Theoretical Organic (Photo) Chemistry

Journal of photochemistry and photobiology. A, Chemistry, 2001, Vol.144 (2-3), p.229-235

2001

Volltextzugriff (PDF)

Redox-Dependent pK a of CuB Histidine Ligand in Cytochrome c Oxidase

The journal of physical chemistry. B, 2004-11, Vol.108 (47), p.18383-18389

2004

Volltextzugriff (PDF)

Chapter 3 - Combined DFT and electrostatic calculations of pKas in proteins: Study of cytochrome c oxidase

Modern Methods for Theoretical Physical Chemistry of Biopolymers, 2006, p.53,VI-78,IX

2006

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Photochemistry from First Principles and Direct Dynamics

ChemInform, 2006-06, Vol.37 (26), p.no-no

2006

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Conical intersections and double excitations in time-dependent density functional theory

Ab Initio Study of Cis−Trans Photoisomerization in Stilbene and Ethylene

Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces

Quantum Chemistry Studies of Electronically Excited Nitrobenzene, TNA, and TNT

Mechanism and Dynamics of Azobenzene Photoisomerization

Combined DFT and electrostatics study of the proton pumping mechanism in cytochrome c oxidase

Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics

DFT/Electrostatic Calculations of pKa Values in Cytochrome c Oxidase

Redox-Dependent pKa of CuB Histidine Ligand in Cytochrome c Oxidase

A quantum chemistry study of Diels-Alder dimerizations in benzeneand anthracene

A quantum chemistry study of Diels-Alder dimerizations in benzene and anthracene

Quantum Energy Flow and trans-Stilbene Photoisomerization: an Example of a Non-RRKM Reaction

Anharmonic Vibrational Properties of Explosives from Temperature-Dependent Raman

Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials

DFT/Electrostatic Calculations of pK a Values in Cytochrome c Oxidase

Photochemistry from first principles — advances and future prospects

DFT/Electrostatic Calculations of p K a Values in Cytochrome c Oxidase

Redox-Dependent p K a of Cu B Histidine Ligand in Cytochrome c Oxidase

Using the theory of positive disintegration as an heuristic device to structure the narrative of becoming a teacher

Vibrational spectrum, ab initio calculations, conformational equilibria and torsional modes of 1,3-dichloropropane

First principles studies of cis-trans photoisomerization dynamics and excited states in ethylene, stilbene, azobenzene and TATB

Photochemistry from first principles - advances and future prospects : Theoretical Organic (Photo) Chemistry

Redox-Dependent pK a of CuB Histidine Ligand in Cytochrome c Oxidase

Chapter 3 - Combined DFT and electrostatic calculations of pKas in proteins: Study of cytochrome c oxidase

Photochemistry from First Principles and Direct Dynamics

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