Adaptive time steps in trajectory surface hopping simulations

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

(2016) Pavlo O. Dral et al.   Journal of Chemical Theory and Computation

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

(2016) Pavlo O. Dral et al.   Journal of Chemical Theory and Computation

Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces

(2015) Linjun Wang et al.   Annual Review of Physical Chemistry

Computational Design of a Family of Light-Driven Rotary Molecular Motors with Improved Quantum Efficiency

(2015) Alexander Nikiforov et al.   Journal of Physical Chemistry Letters

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

(2014) Linjun Wang et al.   Journal of Chemical Theory and Computation

Photoswitching of Salicylidene Methylamine: A Theoretical Photodynamics Study

(2014) Lasse Spörkel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

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

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

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

Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals

(2013) Linjun Wang et al.   Journal of Physical Chemistry Letters

Ab initio non-adiabatic molecular dynamics

(2013) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiempirical quantum-chemical methods

(2013) Walter Thiel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Photoinduced Ultrafast Wolff Rearrangement: A Non-Adiabatic Dynamics Perspective

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

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

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

(2012) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

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

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

(2009) Thomas W. Keal et al.   THEORETICAL CHEMISTRY ACCOUNTS

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS