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

Nonadiabatic couplings from time-dependent density functional theory: Formulation by the Kohn-Sham derivative matrix within density functional perturbation theory

(2013) Chunping Hu et al.   PHYSICAL REVIEW B

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

Large nonadiabatic quantum molecular dynamics simulations on parallel computers

(2012) Fuyuki Shimojo et al.   COMPUTER PHYSICS COMMUNICATIONS

TDDFT study on quantization behaviors of nonadiabatic couplings in polyatomic systems

(2012) Chunping Hu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

(2012) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

Remarks on the Validity of the Fixed Nuclei Approximation in Quantum Electron Dynamics

(2012) Inga S. Ulusoy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics of Free and Solvated Tyrosine

(2012) Gaia Tomasello et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Non-adiabatic excited state dynamics of riboflavin after photoexcitation

(2012) Bastian Klaumünzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Laser pulse trains for controlling excited state dynamics of adenine in water

(2012) Jens Petersen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic coherence within the semiclassical field-induced surface hopping method: strong field quantum control in K2

(2012) Jens Petersen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

(2012) Jun Haruyama et al.   PHYSICAL REVIEW A

Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory

(2012) Maria Hellgren et al.   PHYSICAL REVIEW A

Propagation of initially excited states in time-dependent density-functional theory

(2012) Peter Elliott et al.   PHYSICAL REVIEW A

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water

(2011) Ivano Tavernelli et al.   CHEMICAL PHYSICS

Perspectives on double-excitations in TDDFT

(2011) Peter Elliott et al.   CHEMICAL PHYSICS

Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born–Oppenheimer Paradigm

(2011) Takehiro Yonehara et al.   CHEMICAL REVIEWS

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields

(2011) Philipp Marquetand et al.   FARADAY DISCUSSIONS

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water

(2011) Matthias Wohlgemuth et al.   JOURNAL OF CHEMICAL PHYSICS

Regarding the validity of the time-dependent Kohn–Sham approach for electron-nuclear dynamics via trajectory surface hopping

(2011) Sean A. Fischer et al.   JOURNAL OF CHEMICAL PHYSICS

Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation

(2011) Rachel Crespo-Otero et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

(2011) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

(2011) Shervin Fatehi et al.   JOURNAL OF CHEMICAL PHYSICS

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

(2011) Joseph E. Subotnik 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

Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation?

(2011) Joseph E. Subotnik 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

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

Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses

(2011) Juan José Bajo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An ab initio study of ion induced charge transfer dynamics in collision of carbon ions with thymine

(2011) Marie-Christine Bacchus-Montabonel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3

(2011) Roland Mitrić et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring dynamical electron theory beyond the Born–Oppenheimer framework: from chemical reactivity to non-adiabatically coupled electronic and nuclear wavepackets on-the-fly under laser field

(2011) Kazuo Takatsuka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

(2011) Basile F. E. Curchod et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local control theory in trajectory-based nonadiabatic dynamics

(2011) Basile F. E. Curchod et al.   PHYSICAL REVIEW A

Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase

(2011) P. López-Tarifa et al.   PHYSICAL REVIEW LETTERS

Spin-orbit coupling and intersystem crossing in molecules

(2011) Christel M. Marian   Wiley Interdisciplinary Reviews-Computational Molecular Science

Nonadiabatic dynamics with trajectory surface hopping method

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

Unraveling a Chemically Enhanced Photoswitch: Bridged Azobenzene

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

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Cover Picture: Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+ in Aqueous Solution (Chem. Eur. J. 20/2010)

(2010) Marc-Etienne Moret et al.   CHEMISTRY-A EUROPEAN JOURNAL

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Ultrafast photodynamics of furan

(2010) Takao Fuji et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†

(2010) Bernhard Sellner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO+: Pulse Length and Sequential Multiple Single-Photon Processes

(2010) Wenkel Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Recyclization Rate of a Photocleaved Peptide from Multiscale Simulation

(2010) Harald Nieber et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

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

Theoretical investigation of the ultrafast dissociation of ionised biomolecules immersed in water: Direct and indirect effects

(2010) M.-P. Gaigeot et al.   MUTATION RESEARCH-REVIEWS IN MUTATION RESEARCH

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

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

Local control of multidimensional dynamics

(2010) T. J. Penfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Guiding the time-evolution of a molecule: optical control by computer

(2010) Graham A. Worth et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

(2010) Ivano Tavernelli et al.   PHYSICAL REVIEW A

Nonadiabatic couplings from the Kohn-Sham derivative matrix: Formulation by time-dependent density-functional theory and evaluation in the pseudopotential framework

(2010) Chunping Hu et al.   PHYSICAL REVIEW A

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

How Shaped Light Discriminates Nearly Identical Biochromophores

(2010) Jens Petersen et al.   PHYSICAL REVIEW LETTERS

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

Heavy-ion tumor therapy: Physical and radiobiological benefits

(2010) Dieter Schardt et al.   REVIEWS OF MODERN PHYSICS

Local control of population transfer in molecules under fluctuating perturbations

(2009) R. Kritzer et al.   CHEMICAL PHYSICS LETTERS

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model

(2009) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Excited state surfaces in density functional theory: A new twist on an old problem

(2009) Paul Wiggins et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory

(2009) Attila Tajti et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Nonadiabatic Hybrid Quantum and Molecular Mechanic Simulations of Azobenzene Photoswitching in Bulk Liquid Environment

(2009) Marcus Böckmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Mixed quantum-classical equilibrium: Surface hopping

(2008) J. R. Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic couplings from time-dependent density functional theory. II. Successes and challenges of the pseudopotential approximation

(2008) Chunping Hu et al.   JOURNAL OF 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

Nonadiabatic dynamics and simulation of time resolved photoelectron spectra within time-dependent density functional theory: Ultrafast photoswitching in benzylideneaniline

(2008) Roland Mitrić et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent dependent excited state spectral properties of 4-hydroxyacridine: Evidence for only water mediated excited state proton transfer process

(2008) Rupashree Balia Singh et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

On-the-Fly, Electric-Field-Driven, Coupled Electron−Nuclear Dynamics

(2008) Garth A. Jones et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

(2008) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real-time resolution of the causality paradox of time-dependent density-functional theory

(2008) Giovanni Vignale   PHYSICAL REVIEW A

Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory

(2008) H. O. Wijewardane et al.   PHYSICAL REVIEW LETTERS

Elucidating ultrafast nonradiative decay of photoexcited uracil in aqueous solution by ab initio molecular dynamics

(2007) Harald Nieber et al.   CHEMICAL PHYSICS