Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

(2014) Linjun Wang et al.   Journal of Physical Chemistry Letters

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules

(2013) Tammie Nelson et al.   CHEMICAL PHYSICS LETTERS

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

(2012) Sebastian Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Linear dependence and energy conservation in Gaussian wavepacket basis sets

(2012) Scott Habershon   JOURNAL OF CHEMICAL PHYSICS

Ultrafast internal conversion in ethylene. I. The excited state lifetime

(2011) H. Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Rydberg States in the Photochemical Dynamics of Ethylene

(2011) Toshifumi Mori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QM/MM Methods for Biomolecular Systems

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

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics

(2008) Chaehyuk Ko et al.   CHEMICAL PHYSICS LETTERS

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

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

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

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