相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
Clemens Rauer et al.
MONATSHEFTE FUR CHEMIE (2018)
Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
J. Patrick Zobel et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Quantitative wave function analysis for excited states of transition metal complexes
Sebastian Mai et al.
COORDINATION CHEMISTRY REVIEWS (2018)
Acetylacetone photodynamics at a seeded free-electron laser
R. J. Squibb et al.
NATURE COMMUNICATIONS (2018)
Clarification of nonadiabatic chemical dynamics by the Zhu-Nakamura theory of nonadiabatic transition: from tri-atomic systems to reactions in solutions
Toshimasa Ishida et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2017)
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
Marek Pederzoli et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Evidence for a Double Well in the First Triplet Excited State of 2-Thiouracil
Daisuke Koyama et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
Andrew J. Atkins et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Insights into the deactivation of 5-bromouracil after ultraviolet excitation
Francesca Peccati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2017)
Accelerating direct quantum dynamics using graphical processing units
T. J. Penfold
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
Antonio Carlos Borin et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Ab initio molecular dynamics of thiophene: the interplay of internal conversion and intersystem crossing
Thomas Schnappinger et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies
Jose A. Sanchez-Rodriguez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Machine learning molecular dynamics for the simulation of infrared spectra
Michael Gastegger et al.
CHEMICAL SCIENCE (2017)
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
Joerg Behler
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2
Darren Bellshaw et al.
CHEMICAL PHYSICS LETTERS (2017)
Femtosecond photodissociation dynamics of chloroiodomethane in the first absorption band
Marta L. Murillo-Sanchez et al.
CHEMICAL PHYSICS LETTERS (2017)
Excited State Dynamics of 6-Thioguanine
Faady M. Siouri et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Surface hopping in laser-driven molecular dynamics
T. Fiedlschuster et al.
PHYSICAL REVIEW A (2017)
The DNA nucleobase thymine in motion - Intersystem crossing simulated with surface hopping
Sebastian Mai et al.
CHEMICAL PHYSICS (2017)
Effects of different initial condition samplings on photodynamics and spectrum of pyrrole
Mario Barbatti et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
Joseph E. Subotnik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Surface hopping from the perspective of quantum-classical Liouville dynamics
Raymond Kapral
CHEMICAL PHYSICS (2016)
Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study
Jun Cao et al.
CHEMICAL PHYSICS (2016)
Communication: XFAIMS-eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses
Benoit Mignolet et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
Basile F. E. Curchod et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Simulation of Multi-Dimensional Signals in the Optical Domain: Quantum-Classical Feedback in Nonlinear Exciton Propagation
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
Felix Plasser et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations
Amber Jain et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3B1 and 1A1 States of GeH2
Dmitry A. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
Surface Hopping by Consensus
Craig C. Martens
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics
Marco Marazzi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Recent Progress in Surface Hopping: 2011-2015
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
Sebastian Mai et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Cyclobutane Thymine Photodimerization Mechanism Revealed by Nonadiabatic Molecular Dynamics
Clemens Rauer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
The Triplet State of 6-thio-2-deoxyguanosine: Intrinsic Properties and Reactivity Toward Molecular Oxygen
Marvin Pollum et al.
PHOTOCHEMISTRY AND PHOTOBIOLOGY (2016)
Deciphering the cryptic role of a catalytic electron in a photochemical bond dissociation using excited state aromaticity markers
Ambar Banerjee et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Machine learning exciton dynamics
Florian Hase et al.
CHEMICAL SCIENCE (2016)
The origin of efficient triplet state population in sulfur-substituted nucleobases
Sebastian Mai et al.
NATURE COMMUNICATIONS (2016)
Floquet surface hopping: Laser-driven dissociation and ionization dynamics of H2+
T. Fiedlschuster et al.
PHYSICAL REVIEW A (2016)
A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
Sebastian Mai et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)
Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
G. W. Richings et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2015)
Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation
F. Franco de Carvalho et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
Matthew K. MacLeod et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
Likai Du et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Electronic and Structural Elements That Regulate the Excited-State Dynamics in Purine Nucleobase Derivatives
Carlos E. Crespo-Hernandez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Increase in the photoreactivity of uracil derivatives by doubling thionation
M. Pollum et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
Andreas Dreuw et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)
Trajectory surface hopping study of the O(3P) + C2H2 reaction dynamics: Effect of collision energy on the extent of intersystem crossing
Karunamoy Rajak et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
Sebastian Mai et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Communication: Theoretical prediction of the importance of the 3B2 state in the dynamics of sulfur dioxide
Camille Leveque et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Interplay of radiative and nonradiative transitions in surface hopping with radiation-molecule interactions
Juan Jose Bajo et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
Ganglong Cui et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
Linjun Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
A Simple Solution to the Trivial Crossing Problem in Surface Hopping
Linjun Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
2,4-Dithiothymine as a Potent UVA Chemotherapeutic Agent
Marvin Pollum et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Structural dynamics effects on the ultrafast chemical bond cleavage of a photodissociation reaction
Maria E. Corrales et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
Martin Richter et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
Maurizio Persico et al.
THEORETICAL CHEMISTRY ACCOUNTS (2014)
Competing ultrafast intersystem crossing and internal conversion: a time resolved picture for the deactivation of 6-thioguanine
Lara Martinez-Fernandez et al.
CHEMICAL SCIENCE (2014)
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics
Mario Barbatti et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
ChemShell-a modular software package for QM/MM simulations
Sebastian Metz et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Turbomole
Filipp Furche et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Semiempirical quantum-chemical methods
Walter Thiel
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
Sebastian Mai et al.
CHEMPHYSCHEM (2013)
Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2
Changjian Xie et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface
Ali Abedi et al.
PHYSICAL REVIEW LETTERS (2013)
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
Joseph E. Subotnik et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
Sebastian Fernandez-Alberti et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping trajectory simulations with spin-orbit and dynamical couplings
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Decoherence-induced surface hopping
Heather M. Jaeger et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
Felix Plasser et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings (vol 7, pg 1253, 2011)
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses
Juan Jose Bajo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
Martin Richter et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width
Bradley F. Habenicht et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Spin-orbit coupling and intersystem crossing in molecules
Christel M. Marian
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Molpro: a general-purpose quantum chemistry program package
Hans-Joachim Werner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Density-functional tight binding - an approximate density-functional theory method
Gotthard Seifert et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Philipp Marquetand et al.
FARADAY DISCUSSIONS (2011)
Dynamic stark control: model studies based on the photodissociation of IBr
Cristina Sanz-Sanz et al.
FARADAY DISCUSSIONS (2011)
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
Martin Richter et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Nonadiabatic Quantum Dynamics in O(3P)+H2→OH+H: A Revisited Study
Boran Han et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces
Bina Fu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
A semi-classical model of attosecond electron localization in dissociative ionization of hydrogen
Freek Kelkensberg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag-3
Roland Mitric et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems
Polina G. Lisinetskaya et al.
PHYSICAL REVIEW A (2011)
Femtosecond electron diffraction: heralding the era of atomically resolved dynamics
German Sciaini et al.
REPORTS ON PROGRESS IN PHYSICS (2011)
COLUMBUS-a program system for advanced multireference theory calculations
Hans Lischka et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Nonadiabatic dynamics with trajectory surface hopping method
Mario Barbatti
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy
Christian Bressler et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Including quantum decoherence in surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
Ivano Tavernelli et al.
PHYSICAL REVIEW A (2010)
QM/MM Methods for Biomolecular Systems
Hans Martin Senn et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
DNA Excited-State Dynamics: From Single Bases to the Double Helix
Chris T. Middleton et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2009)
Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings
Jiri Pittner et al.
CHEMICAL PHYSICS (2009)
Dynamics of the O plus CN Reaction and N plus CO Scattering on Two Coupled Surfaces
Erik Abrahamsson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Ultrafast transient absorption spectroscopy: principles and application to photosynthetic systems
Rudi Berera et al.
PHOTOSYNTHESIS RESEARCH (2009)
Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics
Roland Mitric et al.
PHYSICAL REVIEW A (2009)
Implementation of surface hopping molecular dynamics using semiempirical methods
E. Fabiano et al.
CHEMICAL PHYSICS (2008)
Trajectory surface hopping study of the O(3P) plus ethylene reaction dynamics
Wenfang Hu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
On-the-fly, electric-field-driven, coupled electron-nuclear dynamics
Garth A. Jones et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2)
Benjamin G. Levine et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
The on-the-fly surface-hopping program system NEWTON-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Mario Barbatti et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2007)
Critical appraisal of the fewest switches algorithm for surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Trajectory surface hopping within linear response time-dependent density-functional theory
Enrico Tapavicza et al.
PHYSICAL REVIEW LETTERS (2007)
Dynamic stark control of photochemical processes
Benjamin J. Sussman et al.
SCIENCE (2006)
Generalized trajectory surface hopping method based on the Zhu-Nakamura theory
P Oloyede et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Toward an accurate and efficient semiclassical surface hopping procedure for nonadiabatic problems
MF Herman
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ultrafast chemistry: Using time-resolved vibrational spectroscopy for interrogation of structural dynamics
ETJ Nibbering et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2005)
Femtosecond time-resolved photoelectron spectroscopy
A Stolow et al.
CHEMICAL REVIEWS (2004)
Ultrafast excited-state dynamics in nucleic acids
CE Crespo-Hernández et al.
CHEMICAL REVIEWS (2004)
Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method
S Nangia et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born-Oppenheimer trajectories
CY Zhu et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Importance of intersystem crossing in the S(3P,1D)+H2→SH+H reaction
B Maiti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Analytical energy gradients for internally contracted second-order multireference perturbation theory
P Celani et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
AW Jasper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Product distribution in the photolysis of s-cis butadiene: A dynamics simulation
M Garavelli et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Direct semiclassical simulation of photochemical processes with semiempirical wave functions
G Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Ground state normal mode analysis: Linking excited state dynamics and experimental observables
L Kurtz et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
On the nonexistence of strictly diabatic molecular electronic bases
BK Kendrick et al.
CHEMICAL PHYSICS LETTERS (2000)
A two-step uncontracted determinantal effective Hamiltonian-based SO-CI method
V Vallet et al.
JOURNAL OF CHEMICAL PHYSICS (2000)