Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method

Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone

(2011) Ganglong Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic spectra of coumarin-151 in polar solvents: Linear response free energy approach

(2010) Shinji Aono et al.   CHEMICAL PHYSICS LETTERS

Insights into mechanistic photochemistry of urea

(2010) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

Conical intersections of free energy surfaces in solution: Effect of electron correlation on a protonated Schiff base in methanol solution

(2010) Toshifumi Mori et al.   JOURNAL OF CHEMICAL PHYSICS

The Conical Intersection Dominates the Generation of Tropospheric Hydroxyl Radicals from NO2and H2O

(2010) Qiu Fang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level

(2010) Irene Conti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How Drug Photodegradation Studies Led to the Promise of New Therapies and Some Fundamental Carbanion Reaction Dynamics along the Way

(2009) Gonzalo Cosa et al.   ACCOUNTS OF CHEMICAL RESEARCH

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Excited state reactions in fluorescent proteins

(2009) Stephen R. Meech   CHEMICAL SOCIETY REVIEWS

Calculating solution redox free energies withab initioquantum mechanical/molecular mechanical minimum free energy path method

(2009) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations

(2009) Shilu Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Photophysics, photochemistry and photobiology of curcumin: Studies from organic solutions, bio-mimetics and living cells

(2009) K. Indira Priyadarsini   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS

Conical Intersection Is Responsible for the Fluorescence Disappearance below 365 nm in Cyclopropanone

(2009) Ganglong Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Cdc25B Phosphatase with the Small Molecule Substratep-Nitrophenyl Phosphate from QM/MM-MFEP Calculations

(2009) Jerry M. Parks et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Determination of Dark Structures in Radiationless Transitions for Aromatic Carbonyl Compounds

(2008) Wei-Hai Fang   ACCOUNTS OF CHEMICAL RESEARCH

Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

(2008) Hao Hu et al.   Annual Review of Physical Chemistry

DNA Excited-State Dynamics: From Single Bases to the Double Helix

(2008) Chris T. Middleton et al.   Annual Review of Physical Chemistry

Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surface

(2008) Hao Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach

(2008) Xiancheng Zeng et al.   JOURNAL OF CHEMICAL PHYSICS

Location of Two Seams in the Proximity of theC2vππ* Minimum Energy Path of Formaldehyde

(2008) Luca De Vico et al.   Journal of Chemical Theory and Computation

Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes

(2008) Hao Hu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Searching for Conical Intersections of Potential Energy Surfaces with the ONIOM Method: Application to Previtamin D

(2008) Michael J. Bearpark et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hepatitis C Virus NS5B Polymerase:  QM/MM Calculations Show the Important Role of the Internal Energy in Ligand Binding

(2008) Jerry M. Parks et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanism of OMP Decarboxylation in Orotidine 5′-Monophosphate Decarboxylase

(2008) Hao Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

(2008) Gerrit Groenhof et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex

(2008) Z. Lan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Base Sequence and Higher-Order Structure Induce the Complex Excited-State Dynamics in DNA

(2008) N. K. Schwalb et al.   SCIENCE

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B