Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

(2014) Sebastian Mai et al.   JOURNAL OF CHEMICAL PHYSICS

State-specific heavy-atom effect on intersystem crossing processes in 2-thiothymine: A potential photodynamic therapy photosensitizer

(2013) Ganglong Cui et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence

(2013) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems

(2013) Alexey V. Akimov et al.   Journal of Chemical Theory and Computation

Nonequilibrium H/D Isotope Effects from Trajectory-Based Nonadiabatic Dynamics

(2013) Lasse Spörkel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics of Schiff Base Salicylideneaniline: Trajectory Surface-Hopping Simulations

(2013) Lasse Spörkel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence

(2013) Qi Ou et al.   Journal of Physical Chemistry C

Extremely Long Nonradiative Relaxation of Photoexcited Graphane Is Greatly Accelerated by Oxidation: Time-Domain Ab Initio Study

(2013) Tammie R. Nelson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Periodic decay in the photoisomerisation of p-aminoazobenzene

(2013) José A. Gámez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the photochemical generation of triplet acetophenone

(2013) Miquel Huix-Rotllant et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dynamics of acetone photodissociation: a surface hopping study

(2013) Lucilla Favero et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine

(2013) Lara Martínez-Fernández et al.   Chemical Science

Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective

(2012) Ganglong Cui et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electronic excitation energies, three-state intersections, and photodissociation mechanisms of benzaldehyde and acetophenone

(2012) Ganglong Cui et al.   CHEMICAL PHYSICS LETTERS

Surface hopping trajectory simulations with spin-orbit and dynamical couplings

(2012) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine

(2012) Martin Richter et al.   Journal of Physical Chemistry Letters

Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width

(2012) Bradley F. Habenicht et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic dynamics of a truncated indigo model

(2012) Ganglong Cui et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic decay dynamics of 9H-guanine in aqueous solution

(2012) Berit Heggen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen Bonding Regulates the Monomeric Nonradiative Decay of Adenine in DNA Strands

(2011) You Lu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

QM/MM Nonadiabatic Decay Dynamics of 9H-Adenine in Aqueous Solution

(2011) Zhenggang Lan et al.   CHEMPHYSCHEM

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

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

Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction

(2011) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics

(2011) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

(2011) Andranik Kazaryan et al.   Journal of Chemical Theory and Computation

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Nonadiabatic quantum dynamics in O(3P)+H2→OH+H: A revisited study

(2011) Boran Han et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gradients for configuration interaction energies with spin-orbit coupling in a semiempirical framework

(2011) Giovanni Granucci et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

SwissParam: A fast force field generation tool for small organic molecules

(2011) Vincent Zoete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Trajectory Surface-Hopping Study on Ultrafast Deactivation Process of Thiophene

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

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

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

Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics

(2011) Oliver Weingart et al.   Journal of Physical Chemistry Letters

Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces

(2011) Bina Fu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore

(2011) Ganglong Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unraveling a Chemically Enhanced Photoswitch: Bridged Azobenzene

(2010) Marcus Böckmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ultrafast spin crossover in 4-thiothymidine in an ionic liquid

(2010) Christian Reichardt et al.   CHEMICAL COMMUNICATIONS

Photodissociation and photoisomerization dynamics of CH2CHCHO in solution

(2010) Weiqiang Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Direct dynamics study of the O(P3)+C2H2 reaction: Contribution from spin nonconserving route

(2010) Karunamoy Rajak et al.   JOURNAL OF CHEMICAL PHYSICS

Including quantum decoherence in surface hopping

(2010) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

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

Room-Temperature Phosphorescence of the DNA Monomer Analogue 4-Thiothymidine in Aqueous Solutions after UVA Excitation

(2010) Christian Reichardt et al.   Journal of Physical Chemistry Letters

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

(2010) Dana Nachtigallová et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method

(2010) Mirjana Eckert-Maksić et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Overruling the energy gap law: fast triplet formation in 6-azauracil

(2010) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QM/MM Methods for Biomolecular Systems

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

Photoinduced Nonadiabatic Dynamics of 9H-Guanine

(2009) Zhenggang Lan et al.   CHEMPHYSCHEM

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(3P2,1,0,1D2) + H2Reaction

(2009) Bin Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Hongli Tao 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

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS

Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+

(2008) Rosendo Valero 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

Nonradiative Deexcitation Dynamics of 9H-Adenine: An OM2 Surface Hopping Study

(2008) E. Fabiano 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

Trajectory Surface Hopping Study of the O(3P) + Ethylene Reaction Dynamics†

(2007) Wenfang Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A