Three-state conical intersection optimization methods: development and implementation at QM/MM level

Mechanism for the Nonadiabatic Photooxidation of Benzene to Phenol: Orientation-Dependent Proton-Coupled Electron Transfer

(2015) Xue-Ping Chang et al.   CHEMPHYSCHEM

Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations

(2015) Sergi Ruiz-Barragan et al.   Journal of Chemical Theory and Computation

Photochemistry and Photophysics at Extended Seams of Conical Intersection

(2014) Lluís Blancafort   CHEMPHYSCHEM

Intersystem Crossing Enables 4-Thiothymidine to Act as a Photosensitizer in Photodynamic Therapy: An Ab Initio QM/MM Study

(2014) Ganglong Cui et al.   Journal of Physical Chemistry Letters

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

(2011) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

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

Updated Branching Plane for Finding Conical Intersections without Coupling Derivative Vectors

(2010) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

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

QM/MM Methods for Biomolecular Systems

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

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

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

Two- and three-state conical intersections in the uracil cation

(2008) Spiridoula Matsika   CHEMICAL PHYSICS

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

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

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections

(2008) Joshua D. Coe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

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