Ab Initio Nonadiabatic Quantum Molecular Dynamics

Curchod, Basile F. E.; Martínez, Todd J.

doi:10.1021/acs.chemrev.7b00423

Title: Ab Initio Nonadiabatic Quantum Molecular Dynamics

Abstract

Here, the Born–Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks down when the dynamics of molecules in excited electronic states are considered. Describing dynamics when the Born–Oppenheimer approximation breaks down requires a quantum mechanical description of the nuclei. Chemical reaction dynamics on excited electronic states is critical for many applications in renewable energy, chemical synthesis, and bioimaging. Furthermore, it is necessary in order to connect with many ultrafast pump–probe spectroscopic experiments. In this review, we provide an overview of methods that can describe nonadiabatic dynamics, with emphasis on those that are able to simultaneously address the quantum mechanics of both electrons and nuclei. Such ab initio quantum molecular dynamics methods solve the electronic Schrödinger equation alongside the nuclear dynamics and thereby avoid the need for precalculation of potential energy surfaces and nonadiabatic coupling matrix elements. Two main families of methods are commonly employed to simulate nonadiabatic dynamics in molecules: full quantum dynamics, such as the multiconfigurational time-dependent Hartree method, and classical trajectory-based approaches, such as trajectory surface hopping. In this review, we describe a third classmore »« less

Authors:

^[1];

^[2]

Durham Univ., Durhmam (United Kingdom)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)

Publication Date:: Wed Feb 21 00:00:00 EST 2018

Research Org.:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1471080

Grant/Contract Number:: 701355; AC02-76SF00515

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Volume: 118; Journal Issue: 7; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Curchod, Basile F. E., and Martínez, Todd J. Ab Initio Nonadiabatic Quantum Molecular Dynamics.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.chemrev.7b00423.

Copy to clipboard


                    Curchod, Basile F. E., & Martínez, Todd J. Ab Initio Nonadiabatic Quantum Molecular Dynamics.  United States.  https://doi.org/10.1021/acs.chemrev.7b00423

Copy to clipboard


                    Curchod, Basile F. E., and Martínez, Todd J. Wed .  
"Ab Initio Nonadiabatic Quantum Molecular Dynamics".  United States.  https://doi.org/10.1021/acs.chemrev.7b00423.  https://www.osti.gov/servlets/purl/1471080.

Copy to clipboard


                    
@article{osti_1471080,

  title        = {Ab Initio Nonadiabatic Quantum Molecular Dynamics},

  author       = {Curchod, Basile F. E. and Martínez, Todd J.},

  abstractNote = {Here, the Born–Oppenheimer approximation underlies much of chemical simulation and provides the framework defining the potential energy surfaces that are used for much of our pictorial understanding of chemical phenomena. However, this approximation breaks down when the dynamics of molecules in excited electronic states are considered. Describing dynamics when the Born–Oppenheimer approximation breaks down requires a quantum mechanical description of the nuclei. Chemical reaction dynamics on excited electronic states is critical for many applications in renewable energy, chemical synthesis, and bioimaging. Furthermore, it is necessary in order to connect with many ultrafast pump–probe spectroscopic experiments. In this review, we provide an overview of methods that can describe nonadiabatic dynamics, with emphasis on those that are able to simultaneously address the quantum mechanics of both electrons and nuclei. Such ab initio quantum molecular dynamics methods solve the electronic Schrödinger equation alongside the nuclear dynamics and thereby avoid the need for precalculation of potential energy surfaces and nonadiabatic coupling matrix elements. Two main families of methods are commonly employed to simulate nonadiabatic dynamics in molecules: full quantum dynamics, such as the multiconfigurational time-dependent Hartree method, and classical trajectory-based approaches, such as trajectory surface hopping. In this review, we describe a third class of methods that is intermediate between the two: Gaussian basis set expansions built around trajectories.},

  doi          = {10.1021/acs.chemrev.7b00423},

  journal      = {Chemical Reviews},

  number       = 7,

  volume       = 118,

  place        = {United States},

  year         = {Wed Feb 21 00:00:00 EST 2018},

  month        = {Wed Feb 21 00:00:00 EST 2018}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acs.chemrev.7b00423

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 409 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Wigner phase space method: Analysis for semiclassical applications
journal, August 1976

Heller, Eric J.
The Journal of Chemical Physics, Vol. 65, Issue 4
DOI: 10.1063/1.433238

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer
journal, January 2010

Mendive-Tapia, David; Lasorne, Benjamin; Worth, Graham A.
Physical Chemistry Chemical Physics, Vol. 12, Issue 48
DOI: 10.1039/c0cp01757d

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
journal, May 2010

Tavernelli, Ivano; Curchod, Basile F. E.; Rothlisberger, Ursula
Physical Review A, Vol. 81, Issue 5
DOI: 10.1103/PhysRevA.81.052508

An exact factorization perspective on quantum interferences in nonadiabatic dynamics
journal, July 2016

Curchod, Basile F. E.; Agostini, Federica; Gross, E. K. U.
The Journal of Chemical Physics, Vol. 145, Issue 3
DOI: 10.1063/1.4958637

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer
journal, November 2009

Levine, Benjamin G.; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 113, Issue 46
DOI: 10.1021/jp907111u

The matrix singularity problem in the time-dependent variational method
journal, October 1989

Kay, Kenneth G.
Chemical Physics, Vol. 137, Issue 1-3
DOI: 10.1016/0301-0104(89)87102-2

Time-Dependent Density-Functional Theory
book, December 2011

Ullrich, Carsten A.
DOI: 10.1093/acprof:oso/9780199563029.001.0001

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
journal, January 2008

Ufimtsev, Ivan S.; Martínez, Todd J.
Journal of Chemical Theory and Computation, Vol. 4, Issue 2
DOI: 10.1021/ct700268q

Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
book, July 2004

Domcke, Wolfgang; Yarkony, David R.; Köppel, Horst
Advanced Series in Physical Chemistry, Vol. 15
DOI: 10.1142/5406

Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator
journal, September 2007

Brill, Michael R.; Gatti, Fabien; Lauvergnat, David
Chemical Physics, Vol. 338, Issue 2-3
DOI: 10.1016/j.chemphys.2007.04.002

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
journal, June 2015

Curchod, Basile F. E.; Penfold, Thomas J.; Rothlisberger, Ursula
ChemPhysChem, Vol. 16, Issue 10
DOI: 10.1002/cphc.201500190

Mixed quantum-classical equilibrium
journal, March 2005

Parandekar, Priya V.; Tully, John C.
The Journal of Chemical Physics, Vol. 122, Issue 9
DOI: 10.1063/1.1856460

Perspective: Nonadiabatic dynamics theory
journal, December 2012

Tully, John C.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4757762

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations
journal, January 2014

Wolf, T. J. A.; Kuhlman, T. S.; Schalk, O.
Phys. Chem. Chem. Phys., Vol. 16, Issue 23
DOI: 10.1039/C4CP00977K

Mixed quantum–classical dynamics
journal, January 1998

Tully, John C.
Faraday Discussions, Vol. 110
DOI: 10.1039/a801824c

Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
journal, January 2015

McKemmish, Laura K.; McKenzie, Ross H.; Hush, Noel S.
Physical Chemistry Chemical Physics, Vol. 17, Issue 38
DOI: 10.1039/C5CP02239H

Molecular Dynamics Simulation of Bacteriorhodopsin's Photoisomerization Using Ab Initio Forces for the Excited Chromophore
journal, September 2003

Hayashi, Shigehiko; Tajkhorshid, Emad; Schulten, Klaus
Biophysical Journal, Vol. 85, Issue 3
DOI: 10.1016/S0006-3495(03)74576-7

Distribution functions in physics: Fundamentals
journal, April 1984

Hillery, M.; O'Connell, R. F.; Scully, M. O.
Physics Reports, Vol. 106, Issue 3
DOI: 10.1016/0370-1573(84)90160-1

Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion
journal, June 2017

Pijeau, Shiela; Foster, Donneille; Hohenstein, Edward G.
The Journal of Physical Chemistry A, Vol. 121, Issue 24
DOI: 10.1021/acs.jpca.7b01215

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
journal, December 1982

Mead, C. Alden; Truhlar, Donald G.
The Journal of Chemical Physics, Vol. 77, Issue 12
DOI: 10.1063/1.443853

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory ^†
journal, November 2007

Coe, Joshua D.; Levine, Benjamin G.; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 111, Issue 44
DOI: 10.1021/jp072027b

Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level
journal, August 1998

Mennucci, Benedetta; Cammi, Roberto; Tomasi, Jacopo
The Journal of Chemical Physics, Vol. 109, Issue 7
DOI: 10.1063/1.476878

Methods for molecular dynamics with nonadiabatic transitions
journal, January 1995

Coker, D. F.; Xiao, L.
The Journal of Chemical Physics, Vol. 102, Issue 1
DOI: 10.1063/1.469428

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
Chemical Reviews, Vol. 105, Issue 8
DOI: 10.1021/cr9904009

Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics ^†
journal, March 2009

Virshup, Aaron M.; Punwong, Chutintorn; Pogorelov, Taras V.
The Journal of Physical Chemistry B, Vol. 113, Issue 11
DOI: 10.1021/jp8073464

Mixed quantum-classical dynamics
journal, May 1999

Kapral, Raymond; Ciccotti, Giovanni
The Journal of Chemical Physics, Vol. 110, Issue 18
DOI: 10.1063/1.478811

Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans- Azomethane
journal, October 2014

Gaenko, Alexander; DeFusco, Albert; Varganov, Sergey A.
The Journal of Physical Chemistry A, Vol. 118, Issue 46
DOI: 10.1021/jp508242j

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
journal, June 2012

Crespo-Otero, Rachel; Barbatti, Mario
Theoretical Chemistry Accounts, Vol. 131, Issue 6
DOI: 10.1007/s00214-012-1237-4

Theoretical treatment of solvent effects on electronic spectroscopy
journal, August 1992

Karelson, Mati M.; Zerner, Michael C.
The Journal of Physical Chemistry, Vol. 96, Issue 17
DOI: 10.1021/j100196a019

Communication: Non-radiative recombination via conical intersection at a semiconductor defect
journal, August 2013

Shu, Yinan; Levine, Benjamin G.
The Journal of Chemical Physics, Vol. 139, Issue 8
DOI: 10.1063/1.4819784

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
journal, January 2015

Reimers, Jeffrey R.; McKemmish, Laura K.; McKenzie, Ross H.
Physical Chemistry Chemical Physics, Vol. 17, Issue 38
DOI: 10.1039/C5CP02238J

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets
journal, December 2006

Lasorne, Benjamin; Bearpark, Michael J.; Robb, Michael A.
Chemical Physics Letters, Vol. 432, Issue 4-6
DOI: 10.1016/j.cplett.2006.10.099

Achieving partial decoherence in surface hopping through phase correction
journal, December 2012

Shenvi, Neil; Yang, Weitao
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4746407

Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason
Molecular Physics, Vol. 104, Issue 5-7
DOI: 10.1080/00268970500417762

A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping
journal, October 1998

Thachuk, Mark; Ivanov, M. Yu.; Wardlaw, David M.
The Journal of Chemical Physics, Vol. 109, Issue 14
DOI: 10.1063/1.477197

A multiple spawning approach to tunneling dynamics
journal, April 2000

Ben-Nun, M.; Martı́nez, Todd J.
The Journal of Chemical Physics, Vol. 112, Issue 14
DOI: 10.1063/1.481213

Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes
journal, January 2012

Kuhlman, Thomas S.; Glover, William J.; Mori, Toshifumi
Faraday Discussions, Vol. 157
DOI: 10.1039/c2fd20055d

Nonadiabatic dynamics via the classical limit Schrödinger equation
journal, April 2000

Burant, John C.; Tully, John C.
The Journal of Chemical Physics, Vol. 112, Issue 14
DOI: 10.1063/1.481211

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation
journal, April 2016

Liu, Lihong; Fang, Wei-Hai
The Journal of Chemical Physics, Vol. 144, Issue 14
DOI: 10.1063/1.4945782

Time‐dependent approach to semiclassical dynamics
journal, February 1975

Heller, Eric J.
The Journal of Chemical Physics, Vol. 62, Issue 4
DOI: 10.1063/1.430620

Modeling Solvent Effects on Electronic Excited States
journal, August 2011

DeFusco, Albert; Minezawa, Noriyuki; Slipchenko, Lyudmila V.
The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
DOI: 10.1021/jz200947j

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
journal, December 2012

Saita, Kenichiro; Shalashilin, Dmitrii V.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4734313

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods
journal, April 2016

Agostini, Federica; Min, Seung Kyu; Abedi, Ali
Journal of Chemical Theory and Computation, Vol. 12, Issue 5
DOI: 10.1021/acs.jctc.5b01180

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation
journal, November 2010

Lasorne, B.; Robb, Michael A.; Meyer, Hans-Dieter
Chemical Physics, Vol. 377, Issue 1-3
DOI: 10.1016/j.chemphys.2010.08.011

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base
journal, November 2015

Liu, Lihong; Liu, Jian; Martinez, Todd J.
The Journal of Physical Chemistry B, Vol. 120, Issue 8
DOI: 10.1021/acs.jpcb.5b09838

Conformationally selective photodissociation dynamics of propanal cation
journal, February 2011

Tao, Hongli; Shen, Lei; Kim, Myung Hwa
The Journal of Chemical Physics, Vol. 134, Issue 5
DOI: 10.1063/1.3540659

Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S ₁ Barrier
journal, November 2010

Araújo, Marta; Lasorne, Benjamin; Magalhães, Alexandre L.
The Journal of Physical Chemistry A, Vol. 114, Issue 45
DOI: 10.1021/jp109549r

A new approach to decoherence and momentum rescaling in the surface hopping algorithm
journal, January 2011

Subotnik, Joseph E.; Shenvi, Neil
The Journal of Chemical Physics, Vol. 134, Issue 2
DOI: 10.1063/1.3506779

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
journal, July 2016

Vacher, Morgane; Bearpark, Michael J.; Robb, Michael A.
Theoretical Chemistry Accounts, Vol. 135, Issue 8
DOI: 10.1007/s00214-016-1937-2

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
journal, January 2010

Asturiol, David; Lasorne, Benjamin; Worth, Graham A.
Physical Chemistry Chemical Physics, Vol. 12, Issue 19
DOI: 10.1039/c001556c

Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets
journal, August 2016

Heaps, Charles W.; Mazziotti, David A.
The Journal of Chemical Physics, Vol. 145, Issue 6
DOI: 10.1063/1.4959872

Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene
journal, January 2011

Thompson, Alexis L.; Martínez, Todd J.
Faraday Discussions, Vol. 150
DOI: 10.1039/c1fd00003a

The multi-state CASPT2 method
journal, May 1998

Finley, James; Malmqvist, Per-Åke; Roos, Björn O.
Chemical Physics Letters, Vol. 288, Issue 2-4
DOI: 10.1016/S0009-2614(98)00252-8

Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer
journal, April 2005

Coe, Joshua D.; Martínez, Todd J.
Journal of the American Chemical Society, Vol. 127, Issue 13
DOI: 10.1021/ja043093j

Topologically Correct Quantum Nonadiabatic Formalism for On-the-Fly Dynamics
journal, January 2017

Joubert-Doriol, Loïc; Sivasubramanium, Janakan; Ryabinkin, Ilya G.
The Journal of Physical Chemistry Letters, Vol. 8, Issue 2
DOI: 10.1021/acs.jpclett.6b02660

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
journal, January 2013

Saita, Kenichiro; Nix, Michael G. D.; Shalashilin, Dmitrii V.
Physical Chemistry Chemical Physics, Vol. 15, Issue 38
DOI: 10.1039/c3cp51199e

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
journal, April 2015

Richings, G. W.; Polyak, I.; Spinlove, K. E.
International Reviews in Physical Chemistry, Vol. 34, Issue 2
DOI: 10.1080/0144235X.2015.1051354

Dynamics of the collisional electron transfer and femtosecond photodissociation of NaI on ab initio electronic energy curves
journal, September 1996

Martinez, Todd J.; Levine, R. D.
Chemical Physics Letters, Vol. 259, Issue 3-4
DOI: 10.1016/0009-2614(96)00765-8

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction
journal, June 2013

Cederbaum, Lorenz S.
The Journal of Chemical Physics, Vol. 138, Issue 22
DOI: 10.1063/1.4807115

Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping
journal, March 2005

Blancafort, Lluís; Hunt, Patricia; Robb, Michael A.
Journal of the American Chemical Society, Vol. 127, Issue 10
DOI: 10.1021/ja043879h

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes
journal, February 2016

Cotton, Stephen J.; Miller, William H.
Journal of Chemical Theory and Computation, Vol. 12, Issue 3
DOI: 10.1021/acs.jctc.5b01178

Nonadiabatic Car-Parrinello Molecular Dynamics
journal, April 2002

Doltsinis, Nikos L.; Marx, Dominik
Physical Review Letters, Vol. 88, Issue 16
DOI: 10.1103/PhysRevLett.88.166402

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
journal, March 2011

Richter, Martin; Marquetand, Philipp; González-Vázquez, Jesús
Journal of Chemical Theory and Computation, Vol. 7, Issue 5
DOI: 10.1021/ct1007394

The exact forces on classical nuclei in non-adiabatic charge transfer
journal, February 2015

Agostini, Federica; Abedi, Ali; Suzuki, Yasumitsu
The Journal of Chemical Physics, Vol. 142, Issue 8
DOI: 10.1063/1.4908133

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
journal, April 2015

Brunk, Elizabeth; Rothlisberger, Ursula
Chemical Reviews, Vol. 115, Issue 12
DOI: 10.1021/cr500628b

Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes
journal, December 2013

Agostini, Federica; Abedi, Ali; Suzuki, Yasumitsu
Molecular Physics, Vol. 111, Issue 22-23
DOI: 10.1080/00268976.2013.843731

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping
journal, April 2011

Mitrić, Roland; Petersen, Jens; Wohlgemuth, Matthias
The Journal of Physical Chemistry A, Vol. 115, Issue 16
DOI: 10.1021/jp106355n

Progress in the Theory of Mixed Quantum-Classical Dynamics
journal, May 2006

Kapral, Raymond
Annual Review of Physical Chemistry, Vol. 57, Issue 1
DOI: 10.1146/annurev.physchem.57.032905.104702

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study ^†
journal, August 2010

Sellner, Bernhard; Ruckenbauer, Matthias; Stambolić, Ivan
The Journal of Physical Chemistry A, Vol. 114, Issue 33
DOI: 10.1021/jp101745t

Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations
journal, July 2010

Sun, Lipeng; Hase, William L.
The Journal of Chemical Physics, Vol. 133, Issue 4
DOI: 10.1063/1.3463717

The merits of the frozen-density embedding scheme to model solvatochromic shifts
journal, March 2005

Neugebauer, Johannes; Louwerse, Manuel J.; Baerends, Evert Jan
The Journal of Chemical Physics, Vol. 122, Issue 9
DOI: 10.1063/1.1858411

The best of both Reps—Diabatized Gaussians on adiabatic surfaces
journal, November 2016

Meek, Garrett A.; Levine, Benjamin G.
The Journal of Chemical Physics, Vol. 145, Issue 18
DOI: 10.1063/1.4966967

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D ₃
journal, June 2016

Snyder, James W.; Curchod, Basile F. E.; Martínez, Todd J.
The Journal of Physical Chemistry Letters, Vol. 7, Issue 13
DOI: 10.1021/acs.jpclett.6b00970

Semiclassical nonadiabatic dynamics with quantum trajectories
journal, March 2005

Rassolov, Vitaly A.; Garashchuk, Sophya
Physical Review A, Vol. 71, Issue 3
DOI: 10.1103/PhysRevA.71.032511

Semiclassical Simulations of Azomethane Photochemistry in the Gas Phase and in Solution
journal, August 2001

Cattaneo, Paola; Persico, Maurizio
Journal of the American Chemical Society, Vol. 123, Issue 31
DOI: 10.1021/ja0102843

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
journal, August 2014

Makhov, Dmitry V.; Glover, William J.; Martinez, Todd J.
The Journal of Chemical Physics, Vol. 141, Issue 5
DOI: 10.1063/1.4891530

Multidimensional Quantum Dynamics
book, April 2009

Meyer, Hans‐Dieter; Gatti, Fabien; Worth, Graham A.
DOI: 10.1002/9783527627400

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
journal, December 2013

Cotton, Stephen J.; Miller, William H.
The Journal of Chemical Physics, Vol. 139, Issue 23
DOI: 10.1063/1.4845235

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
journal, June 2015

Hohenstein, Edward G.; Luehr, Nathan; Ufimtsev, Ivan S.
The Journal of Chemical Physics, Vol. 142, Issue 22
DOI: 10.1063/1.4921956

Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects
journal, March 2015

Gherib, Rami; Ryabinkin, Ilya G.; Izmaylov, Artur F.
Journal of Chemical Theory and Computation, Vol. 11, Issue 4
DOI: 10.1021/acs.jctc.5b00072

Ultrafast X-ray Scattering from Molecules
journal, February 2016

Kirrander, Adam; Saita, Kenichiro; Shalashilin, Dmitrii V.
Journal of Chemical Theory and Computation, Vol. 12, Issue 3
DOI: 10.1021/acs.jctc.5b01042

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions
journal, December 2012

Mendive-Tapia, David; Lasorne, Benjamin; Worth, Graham A.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4765087

Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling
journal, July 2011

Marian, Christel M.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
DOI: 10.1002/wcms.83

Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning
journal, June 2014

Virshup, Aaron M.; Levine, Benjamin G.; Martínez, Todd J.
Theoretical Chemistry Accounts, Vol. 133, Issue 7
DOI: 10.1007/s00214-014-1506-5

Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry
journal, March 2008

Lasorne, Benjamin; Sicilia, Fabrizio; Bearpark, Michael J.
The Journal of Chemical Physics, Vol. 128, Issue 12
DOI: 10.1063/1.2839607

A Continuous Spawning Method for Nonadiabatic Dynamics and Validation for the Zero-Temperature Spin-Boson Problem
journal, December 2007

Ben-Nun, Michal; Martínez, Todd J.
Israel Journal of Chemistry, Vol. 47, Issue 1
DOI: 10.1560/IJC.47.1.75

A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets
journal, January 2004

Worth, G. A.; Robb, M. A.; Burghardt, I.
Faraday Discussions, Vol. 127
DOI: 10.1039/b314253a

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping
journal, May 2013

Curchod, Basile F. E.; Tavernelli, Ivano
The Journal of Chemical Physics, Vol. 138, Issue 18
DOI: 10.1063/1.4803835

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
journal, April 2004

Dallos, Michal; Lischka, Hans; Shepard, Ron
The Journal of Chemical Physics, Vol. 120, Issue 16
DOI: 10.1063/1.1668631

LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism
journal, May 2005

Bonella, S.; Coker, D. F.
The Journal of Chemical Physics, Vol. 122, Issue 19
DOI: 10.1063/1.1896948

Nanoscale Multireference Quantum Chemistry: Full Configuration Interaction on Graphical Processing Units
journal, September 2015

Fales, B. Scott; Levine, Benjamin G.
Journal of Chemical Theory and Computation, Vol. 11, Issue 10
DOI: 10.1021/acs.jctc.5b00634

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs
journal, December 2016

Curchod, Basile F. E.; Sisto, Aaron; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 121, Issue 1
DOI: 10.1021/acs.jpca.6b09962

Nonadiabatic interactions in wave packet dynamics of the bromoacetyl chloride photodissociation
journal, January 2004

Lasorne, B.; Bacchus-Montabonel, M. -C.; Vaeck, N.
The Journal of Chemical Physics, Vol. 120, Issue 3
DOI: 10.1063/1.1633759

Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications
journal, January 1996

Martinez, Todd J.; Ben-Nun, M.; Levine, R. D.
The Journal of Physical Chemistry, Vol. 100, Issue 19
DOI: 10.1021/jp953105a

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
journal, October 2009

Araújo, Marta; Lasorne, Benjamin; Magalhães, Alexandre L.
The Journal of Chemical Physics, Vol. 131, Issue 14
DOI: 10.1063/1.3242082

Decoherence-induced surface hopping
journal, December 2012

Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4757100

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
journal, September 2012

Isborn, Christine M.; Götz, Andreas W.; Clark, Matthew A.
Journal of Chemical Theory and Computation, Vol. 8, Issue 12
DOI: 10.1021/ct3006826

Multilayer Multiconfiguration Time-Dependent Hartree Theory
journal, June 2015

Wang, Haobin
The Journal of Physical Chemistry A, Vol. 119, Issue 29
DOI: 10.1021/acs.jpca.5b03256

Isomerization Through Conical Intersections
journal, May 2007

Levine, Benjamin G.; Martínez, Todd J.
Annual Review of Physical Chemistry, Vol. 58, Issue 1
DOI: 10.1146/annurev.physchem.57.032905.104612

Non-adiabatic molecular dynamics: Split-operator multiple spawning with applications to photodissociation
journal, January 1997

Martínez, Todd J.; Levine, R. D.
Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 5
DOI: 10.1039/a605958i

Effects of different initial condition samplings on photodynamics and spectrum of pyrrole
journal, November 2015

Barbatti, Mario; Sen, Kakali
International Journal of Quantum Chemistry, Vol. 116, Issue 10
DOI: 10.1002/qua.25049

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
journal, August 2007

Barbatti, Mario; Granucci, Giovanni; Persico, Maurizio
Journal of Photochemistry and Photobiology A: Chemistry, Vol. 190, Issue 2-3
DOI: 10.1016/j.jphotochem.2006.12.008

Excited-State Dynamics of Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways
journal, December 2008

Hudock, Hanneli R.; Martínez, Todd J.
ChemPhysChem, Vol. 9, Issue 17
DOI: 10.1002/cphc.200800649

Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
journal, July 2001

Hack, Michael D.; Wensmann, Amanda M.; Truhlar, Donald G.
The Journal of Chemical Physics, Vol. 115, Issue 3
DOI: 10.1063/1.1377030

Time dependent formulation of polyatomic photofragmentation: Application to H3+
journal, January 1978

Kulander, Kenneth C.; Heller, Eric J.
The Journal of Chemical Physics, Vol. 69, Issue 6
DOI: 10.1063/1.436930

Mixed quantum-classical surface hopping dynamics
journal, April 2000

Nielsen, Steve; Kapral, Raymond; Ciccotti, Giovanni
The Journal of Chemical Physics, Vol. 112, Issue 15
DOI: 10.1063/1.481225

Electronic spectra from molecular dynamics: a simple approach
journal, February 1984

Bergsma, John P.; Berens, Peter H.; Wilson, Kent R.
The Journal of Physical Chemistry, Vol. 88, Issue 3
DOI: 10.1021/j150647a055

Ab Initio Photoisomerization Dynamics of a Simple Retinal Chromophore Model
journal, December 1997

Vreven, Thom; Bernardi, Fernando; Garavelli, Marco
Journal of the American Chemical Society, Vol. 119, Issue 51
DOI: 10.1021/ja9725763

Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory
journal, December 2008

Chiba, Mahito; Fedorov, Dmitri G.; Kitaura, Kazuo
Journal of Computational Chemistry, Vol. 29, Issue 16
DOI: 10.1002/jcc.21000

The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
journal, January 2000

Beck, M.
Physics Reports, Vol. 324, Issue 1
DOI: 10.1016/S0370-1573(99)00047-2

Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3
journal, January 2011

Mitrić, Roland; Petersen, Jens; Wohlgemuth, Matthias
Physical Chemistry Chemical Physics, Vol. 13, Issue 19
DOI: 10.1039/c0cp02935a

Solvent effect on vertical electronic transitions by the polarizable continuum model
journal, February 2000

Cossi, Maurizio; Barone, Vincenzo
The Journal of Chemical Physics, Vol. 112, Issue 5
DOI: 10.1063/1.480808

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics
journal, January 2016

Neville, Simon P.; Averbukh, Vitali; Patchkovskii, Serguei
Faraday Discussions, Vol. 194
DOI: 10.1039/C6FD00117C

Ultrafast Deactivation of the ππ*( V ) State of Ethylene Studied Using Sub-20 fs Time-Resolved Photoelectron Imaging
journal, August 2015

Kobayashi, Takufumi; Horio, Takuya; Suzuki, Toshinori
The Journal of Physical Chemistry A, Vol. 119, Issue 36
DOI: 10.1021/acs.jpca.5b06094

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
journal, November 2011

Tavernelli, Ivano; Curchod, Basile F. E.; Rothlisberger, Ursula
Chemical Physics, Vol. 391, Issue 1
DOI: 10.1016/j.chemphys.2011.03.021

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations
journal, January 2011

Curchod, Basile F. E.; Tavernelli, Ivano; Rothlisberger, Ursula
Physical Chemistry Chemical Physics, Vol. 13, Issue 8
DOI: 10.1039/c0cp02175j

Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
journal, April 2002

Jasper, Ahren W.; Stechmann, Samuel N.; Truhlar, Donald G.
The Journal of Chemical Physics, Vol. 116, Issue 13
DOI: 10.1063/1.1453404

Toward fully quantum modelling of ultrafast photodissociation imaging experiments. Treating tunnelling in the ab initio multiple cloning approach
journal, January 2016

Makhov, Dmitry V.; Martinez, Todd J.; Shalashilin, Dmitrii V.
Faraday Discussions, Vol. 194
DOI: 10.1039/C6FD00073H

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
Chemical Physics, Vol. 48, Issue 2
DOI: 10.1016/0301-0104(80)80045-0

Conditional probability amplitudes in wave mechanics
journal, March 1975

Hunter, Geoffrey
International Journal of Quantum Chemistry, Vol. 9, Issue 2
DOI: 10.1002/qua.560090205

On the Dynamics through a Conical Intersection
journal, January 2017

Curchod, Basile F. E.; Agostini, Federica
The Journal of Physical Chemistry Letters, Vol. 8, Issue 4
DOI: 10.1021/acs.jpclett.7b00043

Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping
journal, May 2011

Barbatti, Mario
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 4
DOI: 10.1002/wcms.64

Improvement of the Internal Consistency in Trajectory Surface Hopping
journal, November 1999

Fang, Jian-Yun; Hammes-Schiffer, Sharon
The Journal of Physical Chemistry A, Vol. 103, Issue 47
DOI: 10.1021/jp991602b

Photochemical Dynamics of Ethylene Cation C ₂ H ₄ ⁺
journal, March 2014

Joalland, Baptiste; Mori, Toshifumi; Martínez, Todd J.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 8
DOI: 10.1021/jz500352x

Nonadiabatic dynamics with intersystem crossings: A time-dependent density functional theory implementation
journal, December 2015

Franco de Carvalho, F.; Tavernelli, I.
The Journal of Chemical Physics, Vol. 143, Issue 22
DOI: 10.1063/1.4936864

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
journal, August 2009

Ufimtsev, Ivan S.; Martinez, Todd J.
Journal of Chemical Theory and Computation, Vol. 5, Issue 10
DOI: 10.1021/ct9003004

A Simple Solution to the Trivial Crossing Problem in Surface Hopping
journal, January 2014

Wang, Linjun; Prezhdo, Oleg V.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 4
DOI: 10.1021/jz500025c

A self‐consistent eikonal treatment of electronic transitions in molecular collisions
journal, June 1983

Micha, D. A.
The Journal of Chemical Physics, Vol. 78, Issue 12
DOI: 10.1063/1.444753

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
journal, December 2012

Plasser, Felix; Granucci, Giovanni; Pittner, Jiri
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4738960

Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics
journal, January 2006

Parandekar, Priya V.; Tully, John C.
Journal of Chemical Theory and Computation, Vol. 2, Issue 2
DOI: 10.1021/ct050213k

Protonic Gating of Excited-State Twisting and Charge Localization in GFP Chromophores: A Mechanistic Hypothesis for Reversible Photoswitching
journal, February 2010

Olsen, Seth; Lamothe, Kristina; Martínez, Todd J.
Journal of the American Chemical Society, Vol. 132, Issue 4
DOI: 10.1021/ja907447k

Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals
journal, November 2016

Hohenstein, Edward G.
The Journal of Chemical Physics, Vol. 145, Issue 17
DOI: 10.1063/1.4966235

Electronic transitions with quantum trajectories
journal, March 2001

Wyatt, Robert E.; Lopreore, Courtney L.; Parlant, Gérard
The Journal of Chemical Physics, Vol. 114, Issue 12
DOI: 10.1063/1.1357203

Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections
journal, December 2011

Kim, Jaehee; Tao, Hongli; White, James L.
The Journal of Physical Chemistry A, Vol. 116, Issue 11
DOI: 10.1021/jp208384b

Electronic transitions with quantum trajectories. II
journal, January 2002

Lopreore, Courtney L.; Wyatt, Robert E.
The Journal of Chemical Physics, Vol. 116, Issue 4
DOI: 10.1063/1.1427916

Beyond Ehrenfest: correlated non-adiabatic molecular dynamics
journal, November 2004

Horsfield, Andrew P.; Bowler, D. R.; Fisher, A. J.
Journal of Physics: Condensed Matter, Vol. 16, Issue 46
DOI: 10.1088/0953-8984/16/46/012

Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics
journal, July 2008

Ko, Chaehyuk; Virshup, Aaron M.; Martínez, Todd J.
Chemical Physics Letters, Vol. 460, Issue 1-3
DOI: 10.1016/j.cplett.2008.05.029

A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes
journal, August 2015

Cotton, Stephen J.; Miller, William H.
The Journal of Physical Chemistry A, Vol. 119, Issue 50
DOI: 10.1021/acs.jpca.5b05906

Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction
journal, July 2011

Shenvi, Neil; Subotnik, Joseph E.; Yang, Weitao
The Journal of Chemical Physics, Vol. 135, Issue 2
DOI: 10.1063/1.3603447

Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation?
journal, June 2011

Subotnik, Joseph E.; Shenvi, Neil
The Journal of Chemical Physics, Vol. 134, Issue 24
DOI: 10.1063/1.3603448

Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C≡C Bonds
journal, September 2010

Fernandez-Alberti, S.; Kleiman, Valeria D.; Tretiak, S.
The Journal of Physical Chemistry Letters, Vol. 1, Issue 18
DOI: 10.1021/jz100794z

A general method to describe intersystem crossing dynamics in trajectory surface hopping
journal, March 2015

Mai, Sebastian; Marquetand, Philipp; González, Leticia
International Journal of Quantum Chemistry, Vol. 115, Issue 18
DOI: 10.1002/qua.24891

QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water
journal, November 2003

Röhrig, Ute F.; Frank, Irmgard; Hutter, Jürg
ChemPhysChem, Vol. 4, Issue 11
DOI: 10.1002/cphc.200300650

Quantum dynamics using a discretized coherent state representation: An adaptive phase space method
journal, July 2001

Mauritz Andersson, L.
The Journal of Chemical Physics, Vol. 115, Issue 3
DOI: 10.1063/1.1380204

How Shaped Light Discriminates Nearly Identical Biochromophores
journal, August 2010

Petersen, Jens; Mitrić, Roland; Bonačić-Koutecký, Vlasta
Physical Review Letters, Vol. 105, Issue 7
DOI: 10.1103/PhysRevLett.105.073003

New insights into mechanistic photoisomerization of ethylene-bridged azobenzene from ab initio multiple spawning simulation
journal, February 2017

Liu, Lihong; Wang, Yating; Fang, Qiu
The Journal of Chemical Physics, Vol. 146, Issue 6
DOI: 10.1063/1.4974896

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
journal, June 2017

Min, Seung Kyu; Agostini, Federica; Tavernelli, Ivano
The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
DOI: 10.1021/acs.jpclett.7b01249

Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations
journal, February 2003

Worth, Graham A.; Hunt, Patricia; Robb, Michael A.
The Journal of Physical Chemistry A, Vol. 107, Issue 5
DOI: 10.1021/jp027117p

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
journal, April 2004

Lischka, Hans; Dallos, Michal; Szalay, Péter G.
The Journal of Chemical Physics, Vol. 120, Issue 16
DOI: 10.1063/1.1668615

Semiclassical initial value representation for electronically nonadiabatic molecular dynamics
journal, April 1997

Sun, Xiong; Miller, William H.
The Journal of Chemical Physics, Vol. 106, Issue 15
DOI: 10.1063/1.473624

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
journal, June 2009

Subotnik, Joseph E.; Cave, Robert J.; Steele, Ryan P.
The Journal of Chemical Physics, Vol. 130, Issue 23
DOI: 10.1063/1.3148777

Progress and Challenges in the Calculation of Electronic Excited States
journal, September 2011

González, Leticia; Escudero, Daniel; Serrano-Andrés, Luis
ChemPhysChem, Vol. 13, Issue 1
DOI: 10.1002/cphc.201100200

Ultrafast dynamics of the S1 excited state of benzene
journal, February 2009

Parker, D. S. N.; Minns, R. S.; Penfold, T. J.
Chemical Physics Letters, Vol. 469, Issue 1-3
DOI: 10.1016/j.cplett.2008.12.069

Electronic Absorption and Resonance Raman Spectroscopy from Ab Initio Quantum Molecular Dynamics
journal, December 1999

Ben-Nun, M.; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 103, Issue 49
DOI: 10.1021/jp992197r

Entanglement in the Born–Oppenheimer Approximation
journal, December 2016

Izmaylov, Artur F.; Franco, Ignacio
Journal of Chemical Theory and Computation, Vol. 13, Issue 1
DOI: 10.1021/acs.jctc.6b00959

Light-induced conical intersections in polyatomic molecules: General theory, strategies of exploitation, and application
journal, October 2013

Demekhin, Philipp V.; Cederbaum, Lorenz S.
The Journal of Chemical Physics, Vol. 139, Issue 15
DOI: 10.1063/1.4826172

Direct semiclassical simulation of photochemical processes with semiempirical wave functions
journal, June 2001

Granucci, G.; Persico, M.; Toniolo, A.
The Journal of Chemical Physics, Vol. 114, Issue 24
DOI: 10.1063/1.1376633

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems
journal, August 2008

Worth, G. A.; Robb, M. A.; Lasorne, B.
Molecular Physics, Vol. 106, Issue 16-18
DOI: 10.1080/00268970802172503

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
journal, July 2015

Hohenstein, Edward G.; Bouduban, Marine E. F.; Song, Chenchen
The Journal of Chemical Physics, Vol. 143, Issue 1
DOI: 10.1063/1.4923259

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
journal, January 2004

Zhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W.
The Journal of Chemical Physics, Vol. 121, Issue 16
DOI: 10.1063/1.1793991

Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes: Semiclassical analysis of the electron-nuclear coupling
journal, May 2015

Agostini, Federica; Min, Seung Kyu; Gross, E. K. U.
Annalen der Physik, Vol. 527, Issue 9-10
DOI: 10.1002/andp.201500108

Power dissipation in nanoscale conductors: classical, semi-classical and quantum dynamics
journal, May 2004

Horsfield, Andrew P.; Bowler, D. R.; Fisher, A. J.
Journal of Physics: Condensed Matter, Vol. 16, Issue 21
DOI: 10.1088/0953-8984/16/21/010

Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between ³ B ₁ and ¹ A ₁ States of GeH ₂
journal, April 2016

Fedorov, Dmitry A.; Pruitt, Spencer R.; Keipert, Kristopher
The Journal of Physical Chemistry A, Vol. 120, Issue 18
DOI: 10.1021/acs.jpca.6b01406

Solvent effects on the nπ* transition of pyrimidine in aqueous solution
journal, August 1997

Gao, Jiali; Byun, Kyoungrim
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 96, Issue 3
DOI: 10.1007/s002140050217

Simulation of the photodynamics of azobenzene on its first excited state: Comparison of full multiple spawning and surface hopping treatments
journal, December 2005

Toniolo, A.; Ciminelli, C.; Persico, M.
The Journal of Chemical Physics, Vol. 123, Issue 23
DOI: 10.1063/1.2134705

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water
journal, August 2011

Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland
The Journal of Chemical Physics, Vol. 135, Issue 5
DOI: 10.1063/1.3622563

Reconciling Semiclassical and Bohmian Mechanics: IV. Multisurface Dynamics ^†
journal, October 2007

Poirier, Bill; Parlant, Gérard
The Journal of Physical Chemistry A, Vol. 111, Issue 41
DOI: 10.1021/jp0731349

Ab initio nonadiabatic dynamics involving conical intersection combined with Wigner distribution approach to ultrafast spectroscopy illustrated on Na3F2 cluster
journal, February 2001

Hartmann, Michael; Pittner, Jiřı́; Bonačić-Koutecký, Vlasta
The Journal of Chemical Physics, Vol. 114, Issue 5
DOI: 10.1063/1.1336142

Understanding the Surface Hopping View of Electronic Transitions and Decoherence
journal, May 2016

Subotnik, Joseph E.; Jain, Amber; Landry, Brian
Annual Review of Physical Chemistry, Vol. 67, Issue 1
DOI: 10.1146/annurev-physchem-040215-112245

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
journal, September 2014

Cui, Ganglong; Thiel, Walter
The Journal of Chemical Physics, Vol. 141, Issue 12
DOI: 10.1063/1.4894849

Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
journal, April 2010

Kaminski, Jakub W.; Gusarov, Sergey; Wesolowski, Tomasz A.
The Journal of Physical Chemistry A, Vol. 114, Issue 20
DOI: 10.1021/jp100158h

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections
journal, May 2016

Meek, Garrett A.; Levine, Benjamin G.
The Journal of Chemical Physics, Vol. 144, Issue 18
DOI: 10.1063/1.4948786

On the Quantum Correction For Thermodynamic Equilibrium
journal, June 1932

Wigner, E.
Physical Review, Vol. 40, Issue 5
DOI: 10.1103/PhysRev.40.749

Communication: XFAIMS—eXternal Field Ab Initio Multiple Spawning for electron-nuclear dynamics triggered by short laser pulses
journal, November 2016

Mignolet, Benoit; Curchod, Basile F. E.; Martínez, Todd J.
The Journal of Chemical Physics, Vol. 145, Issue 19
DOI: 10.1063/1.4967761

Non-adiabatic excited state molecular dynamics of phenylene ethynylene dendrimer using a multiconfigurational Ehrenfest approach
journal, January 2016

Fernandez-Alberti, Sebastian; Makhov, Dmitry V.; Tretiak, Sergei
Physical Chemistry Chemical Physics, Vol. 18, Issue 15
DOI: 10.1039/C5CP07332D

Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
journal, February 2014

Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
Accounts of Chemical Research, Vol. 47, Issue 4
DOI: 10.1021/ar400263p

Diabatic and Adiabatic Representations for Atomic Collision Problems
journal, March 1969

Smith, Felix T.
Physical Review, Vol. 179, Issue 1
DOI: 10.1103/PhysRev.179.111

Linear dependence and energy conservation in Gaussian wavepacket basis sets
journal, January 2012

Habershon, Scott
The Journal of Chemical Physics, Vol. 136, Issue 1
DOI: 10.1063/1.3671978

Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
journal, December 2013

Subotnik, Joseph E.; Ouyang, Wenjun; Landry, Brian R.
The Journal of Chemical Physics, Vol. 139, Issue 21
DOI: 10.1063/1.4829856

Non-Adiabatic Crossing of Energy Levels
journal, September 1932

Zener, C.
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 137, Issue 833
DOI: 10.1098/rspa.1932.0165

A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine ^†
journal, August 2010

Allan, Charlotte S. M.; Lasorne, Benjamin; Worth, Graham A.
The Journal of Physical Chemistry A, Vol. 114, Issue 33
DOI: 10.1021/jp101574b

Classical/quantal method for multistate dynamics: A computational study
journal, February 1996

Martinez, Todd J.; Ben‐Nun, M.; Ashkenazi, Guy
The Journal of Chemical Physics, Vol. 104, Issue 8
DOI: 10.1063/1.471108

The semiclassical way to molecular spectroscopy
journal, December 1981

Heller, Eric J.
Accounts of Chemical Research, Vol. 14, Issue 12
DOI: 10.1021/ar00072a002

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model
journal, June 2009

Shalashilin, Dmitrii V.
The Journal of Chemical Physics, Vol. 130, Issue 24
DOI: 10.1063/1.3153302

A complete description of tunnelling using direct quantum dynamics simulation: Salicylaldimine proton transfer
journal, August 2015

Polyak, Iakov; Allan, Charlotte S. M.; Worth, Graham A.
The Journal of Chemical Physics, Vol. 143, Issue 8
DOI: 10.1063/1.4929478

Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules
journal, December 2013

Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
Chemical Physics Letters, Vol. 590
DOI: 10.1016/j.cplett.2013.10.052

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
journal, December 2012

Abedi, Ali; Maitra, Neepa T.; Gross, E. K. U.
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4745836

Ab initio Ehrenfest dynamics
journal, August 2005

Li, Xiaosong; Tully, John C.; Schlegel, H. Bernhard
The Journal of Chemical Physics, Vol. 123, Issue 8
DOI: 10.1063/1.2008258

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function
journal, September 2010

Abedi, Ali; Maitra, Neepa T.; Gross, E. K. U.
Physical Review Letters, Vol. 105, Issue 12
DOI: 10.1103/PhysRevLett.105.123002

Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
journal, June 2010

Shalashilin, Dmitrii V.
The Journal of Chemical Physics, Vol. 132, Issue 24
DOI: 10.1063/1.3442747

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
journal, August 2011

Shiozaki, Toru; Győrffy, Werner; Celani, Paolo
The Journal of Chemical Physics, Vol. 135, Issue 8
DOI: 10.1063/1.3633329

Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses
journal, December 2011

Bajo, Juan José; González-Vázquez, Jesús; Sola, Ignacio R.
The Journal of Physical Chemistry A, Vol. 116, Issue 11
DOI: 10.1021/jp208997r

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
journal, July 2012

Fernandez-Alberti, Sebastian; Roitberg, Adrian E.; Nelson, Tammie
The Journal of Chemical Physics, Vol. 137, Issue 1
DOI: 10.1063/1.4732536

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations
journal, June 2014

Meek, Garrett A.; Levine, Benjamin G.
The Journal of Physical Chemistry Letters, Vol. 5, Issue 13
DOI: 10.1021/jz5009449

QM/MM calculation of solvent effects on absorption spectra of guanine
journal, January 2010

Parac, Maja; Doerr, Markus; Marian, Christel M.
Journal of Computational Chemistry, Vol. 31, Issue 1
DOI: 10.1002/jcc.21233

Excited-state dynamics: Wires Computational Molecular Science Excited-state Dynamics
journal, February 2011

Lasorne, Benjamin; Worth, Graham A.; Robb, Michael A.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 3
DOI: 10.1002/wcms.26

A b initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach
journal, August 2017

Makhov, Dmitry V.; Symonds, Christopher; Fernandez-Alberti, Sebastian
Chemical Physics, Vol. 493
DOI: 10.1016/j.chemphys.2017.04.003

On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods
journal, April 2016

Gherib, Rami; Ye, Liyuan; Ryabinkin, Ilya G.
The Journal of Chemical Physics, Vol. 144, Issue 15
DOI: 10.1063/1.4945817

Nonadiabatic ab initio molecular dynamics including spin–orbit coupling and laser fields
journal, January 2011

Marquetand, Philipp; Richter, Martin; González-Vázquez, Jesús
Faraday Discussions, Vol. 153
DOI: 10.1039/c1fd00055a

Columbus-a program system for advanced multireference theory calculations: The Columbus multireference program system
journal, January 2011

Lischka, Hans; Müller, Thomas; Szalay, Péter G.
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 2
DOI: 10.1002/wcms.25

Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions
journal, November 2011

Subotnik, Joseph E.
The Journal of Physical Chemistry A, Vol. 115, Issue 44
DOI: 10.1021/jp206557h

Direct QM/MM simulation of photoexcitation dynamics in bacteriorhodopsin and halorhodopsin
journal, August 2014

Punwong, C.; Martínez, T. J.; Hannongbua, S.
Chemical Physics Letters, Vol. 610-611
DOI: 10.1016/j.cplett.2014.07.037

Nonadiabatic semiclassical scattering. I. Analysis of generalized surface hopping procedures
journal, July 1984

Herman, Michael F.
The Journal of Chemical Physics, Vol. 81, Issue 2
DOI: 10.1063/1.447708

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
journal, December 2009

Tao, Hongli; Levine, Benjamin G.; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 113, Issue 49
DOI: 10.1021/jp9063565

Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem
journal, May 1998

Ben-Nun, M.; Martı́nez, Todd J.
The Journal of Chemical Physics, Vol. 108, Issue 17
DOI: 10.1063/1.476142

Analytical energy gradients for internally contracted second-order multireference perturbation theory
journal, September 2003

Celani, Paolo; Werner, Hans-Joachim
The Journal of Chemical Physics, Vol. 119, Issue 10
DOI: 10.1063/1.1597672

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
journal, January 2011

Tapavicza, Enrico; Meyer, Alexander M.; Furche, Filipp
Physical Chemistry Chemical Physics, Vol. 13, Issue 47
DOI: 10.1039/c1cp21292c

Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004

Dreuw, Andreas; Head-Gordon, Martin
Journal of the American Chemical Society, Vol. 126, Issue 12
DOI: 10.1021/ja039556n

Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations
journal, February 2003

Jasper, Ahren W.; Truhlar, Donald G.
Chemical Physics Letters, Vol. 369, Issue 1-2
DOI: 10.1016/S0009-2614(02)01990-5

Mechanism and Dynamics of Azobenzene Photoisomerization
journal, July 2003

Schultz, Thomas; Quenneville, Jason; Levine, Benjamin
Journal of the American Chemical Society, Vol. 125, Issue 27
DOI: 10.1021/ja021363x

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
journal, May 2008

Levine, Benjamin G.; Coe, Joshua D.; Virshup, Aaron M.
Chemical Physics, Vol. 347, Issue 1-3
DOI: 10.1016/j.chemphys.2008.01.014

Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene
journal, February 2006

Zechmann, Gunther; Barbatti, Mario; Lischka, Hans
Chemical Physics Letters, Vol. 418, Issue 4-6
DOI: 10.1016/j.cplett.2005.11.015

Critical appraisal of the fewest switches algorithm for surface hopping
journal, April 2007

Granucci, Giovanni; Persico, Maurizio
The Journal of Chemical Physics, Vol. 126, Issue 13
DOI: 10.1063/1.2715585

Nonadiabatic Deactivation of 9 H -Adenine: A Comprehensive Picture Based on Mixed Quantum−Classical Dynamics
journal, May 2008

Barbatti, Mario; Lischka, Hans
Journal of the American Chemical Society, Vol. 130, Issue 21
DOI: 10.1021/ja800589p

Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore
journal, October 2003

Ko, Chaehyuk; Levine, Benjamin; Toniolo, A.
Journal of the American Chemical Society, Vol. 125, Issue 42
DOI: 10.1021/ja0365025

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
journal, October 2015

Snyder, James W.; Hohenstein, Edward G.; Luehr, Nathan
The Journal of Chemical Physics, Vol. 143, Issue 15
DOI: 10.1063/1.4932613

Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
journal, April 2011

Shenvi, Neil; Subotnik, Joseph E.; Yang, Weitao
The Journal of Chemical Physics, Vol. 134, Issue 14
DOI: 10.1063/1.3575588

Frozen Gaussians: A very simple semiclassical approximation
journal, September 1981

Heller, Eric J.
The Journal of Chemical Physics, Vol. 75, Issue 6
DOI: 10.1063/1.442382

Including quantum decoherence in surface hopping
journal, October 2010

Granucci, Giovanni; Persico, Maurizio; Zoccante, Alberto
The Journal of Chemical Physics, Vol. 133, Issue 13
DOI: 10.1063/1.3489004

Ab initio non-adiabatic molecular dynamics
journal, January 2013

Tapavicza, Enrico; Bellchambers, Gregory D.; Vincent, Jordan C.
Physical Chemistry Chemical Physics, Vol. 15, Issue 42
DOI: 10.1039/c3cp51514a

Ab initio multiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections
journal, July 2015

Kim, Jaehee; Tao, Hongli; Martinez, Todd J.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 16
DOI: 10.1088/0953-4075/48/16/164003

Dynamics of acetone photodissociation: a surface hopping study
journal, January 2013

Favero, Lucilla; Granucci, Giovanni; Persico, Maurizio
Physical Chemistry Chemical Physics, Vol. 15, Issue 47
DOI: 10.1039/c3cp54016b

Excited-State Charge Transfer at a Conical Intersection: Effects of an Environment
journal, October 2006

Burghardt, Irene; Hynes, James T.
The Journal of Physical Chemistry A, Vol. 110, Issue 40
DOI: 10.1021/jp057569c

Solvent effects on the n→π[sup ∗] electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study
journal, January 2004

Kongsted, Jacob; Osted, Anders; Mikkelsen, Kurt V.
The Journal of Chemical Physics, Vol. 121, Issue 17
DOI: 10.1063/1.1804957

Semiclassical Gaussian basis set method for molecular vibrational wave functions
journal, October 1979

Davis, Michael J.; Heller, Eric J.
The Journal of Chemical Physics, Vol. 71, Issue 8
DOI: 10.1063/1.438727

Relation of exact Gaussian basis methods to the dephasing representation: Theory and application to time-resolved electronic spectra
journal, July 2013

Šulc, Miroslav; Hernández, Henar; Martínez, Todd J.
The Journal of Chemical Physics, Vol. 139, Issue 3
DOI: 10.1063/1.4813124

Conformationally Controlled Chemistry: Excited-State Dynamics Dictate Ground-State Reaction
journal, March 2007

Kim, M. H.; Shen, L.; Tao, H.
Science, Vol. 315, Issue 5818
DOI: 10.1126/science.1136453

Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection
journal, October 2016

Mignolet, Benoit; Curchod, Basile F. E.; Martínez, Todd J.
Angewandte Chemie International Edition, Vol. 55, Issue 48
DOI: 10.1002/anie.201607633

On the Extent and Connectivity of Conical Intersection Seams and the Effects of Three-State Intersections
journal, December 2008

Coe, Joshua D.; Ong, Mitchell T.; Levine, Benjamin G.
The Journal of Physical Chemistry A, Vol. 112, Issue 49
DOI: 10.1021/jp806072k

Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene
journal, December 1998

Ben-Nun, M.; Martı́nez, Todd J.
Chemical Physics Letters, Vol. 298, Issue 1-3
DOI: 10.1016/S0009-2614(98)01115-4

First-Principles Study of Nonradiative Recombination in Silicon Nanocrystals: The Role of Surface Silanol
journal, September 2016

Shu, Yinan; Levine, Benjamin G.
The Journal of Physical Chemistry C, Vol. 120, Issue 40
DOI: 10.1021/acs.jpcc.6b06785

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics
journal, March 2010

Van Voorhis, Troy; Kowalczyk, Tim; Kaduk, Benjamin
Annual Review of Physical Chemistry, Vol. 61, Issue 1
DOI: 10.1146/annurev.physchem.012809.103324

An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics
journal, April 2009

Yang, Sandy; Coe, Joshua D.; Kaduk, Benjamin
The Journal of Chemical Physics, Vol. 130, Issue 13
DOI: 10.1063/1.3103930

Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics
journal, September 2016

Lu, Jianfeng; Zhou, Zhennan
The Journal of Chemical Physics, Vol. 145, Issue 12
DOI: 10.1063/1.4963107

Wigner phase space distribution via classical adiabatic switching
journal, September 2015

Bose, Amartya; Makri, Nancy
The Journal of Chemical Physics, Vol. 143, Issue 11
DOI: 10.1063/1.4930271

A generalised 17-state vibronic-coupling Hamiltonian model for ethylene
journal, August 2012

Jornet-Somoza, Joaquim; Lasorne, Benjamin; Robb, Michael A.
The Journal of Chemical Physics, Vol. 137, Issue 8
DOI: 10.1063/1.4745861

Local control theory in trajectory-based nonadiabatic dynamics
journal, October 2011

Curchod, Basile F. E.; Penfold, Thomas J.; Rothlisberger, Ursula
Physical Review A, Vol. 84, Issue 4
DOI: 10.1103/PhysRevA.84.042507

First‐principles molecular dynamics on multiple electronic states: A case study of NaI
journal, October 1996

Martinez, Todd J.; Levine, R. D.
The Journal of Chemical Physics, Vol. 105, Issue 15
DOI: 10.1063/1.472486

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging
journal, January 2015

Makhov, Dmitry V.; Saita, Kenichiro; Martinez, Todd J.
Physical Chemistry Chemical Physics, Vol. 17, Issue 5
DOI: 10.1039/C4CP04571H

Photoinduced dynamics of ethene in the N, V, and Z valence states: A six-dimensional nonadiabatic quantum dynamics investigation
journal, June 2004

Viel, Alexandra; Krawczyk, Robert P.; Manthe, Uwe
The Journal of Chemical Physics, Vol. 120, Issue 23
DOI: 10.1063/1.1740696

Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
journal, January 2003

Casida, Mark E.; Weso?owski, Tomasz A.
International Journal of Quantum Chemistry, Vol. 96, Issue 6
DOI: 10.1002/qua.10744

Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
journal, March 2016

Curchod, Basile F. E.; Rauer, Clemens; Marquetand, Philipp
The Journal of Chemical Physics, Vol. 144, Issue 10
DOI: 10.1063/1.4943571

Strong impact of light-induced conical intersections on the spectrum of diatomic molecules
journal, February 2011

Šindelka, Milan; Moiseyev, Nimrod; Cederbaum, Lorenz S.
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, Issue 4
DOI: 10.1088/0953-4075/44/4/045603

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
journal, May 2011

Nelson, Tammie; Fernandez-Alberti, Sebastian; Chernyak, Vladimir
The Journal of Physical Chemistry B, Vol. 115, Issue 18
DOI: 10.1021/jp109522g

Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion
journal, May 2014

Abedi, Ali; Agostini, Federica; Gross, E. K. U.
EPL (Europhysics Letters), Vol. 106, Issue 3
DOI: 10.1209/0295-5075/106/33001

Probing the Biexponential Dynamics of Ring-Opening in 7-Dehydrocholesterol
journal, August 2016

Smith, Broc D.; Spears, Kenneth G.; Sension, Roseanne J.
The Journal of Physical Chemistry A, Vol. 120, Issue 33
DOI: 10.1021/acs.jpca.6b06967

Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules
journal, September 2002

Tretiak, Sergei; Mukamel, Shaul
Chemical Reviews, Vol. 102, Issue 9
DOI: 10.1021/cr0101252

Time-Dependent Density Functional Response Theory for Molecules
book, November 1995

Casida, Mark E.
Recent Advances in Density Functional Methods
DOI: 10.1142/9789812830586_0005

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
journal, June 1985

Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.
Journal of the American Chemical Society, Vol. 107, Issue 13
DOI: 10.1021/ja00299a024

Rotational state distributions following direct photodissociation of triatomic molecules: test of classical models
journal, June 1988

Schinke, Reinhard
The Journal of Physical Chemistry, Vol. 92, Issue 11
DOI: 10.1021/j100322a031

Ab initio molecular dynamics around a conical intersection: Li(2p) + H2
journal, June 1997

Martínez, Todd J.
Chemical Physics Letters, Vol. 272, Issue 3-4
DOI: 10.1016/S0009-2614(97)88000-1

Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
journal, November 1995

Bittner, Eric R.; Rossky, Peter J.
The Journal of Chemical Physics, Vol. 103, Issue 18
DOI: 10.1063/1.470177

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
journal, October 2016

Cotton, Stephen J.; Miller, William H.
The Journal of Chemical Physics, Vol. 145, Issue 14
DOI: 10.1063/1.4963914

Time‐dependent self‐consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals molecules
journal, September 1982

Gerber, R. B.; Buch, V.; Ratner, Mark A.
The Journal of Chemical Physics, Vol. 77, Issue 6
DOI: 10.1063/1.444225

Mixed quantum-classical equilibrium: Surface hopping
journal, July 2008

Schmidt, J. R.; Parandekar, Priya V.; Tully, John C.
The Journal of Chemical Physics, Vol. 129, Issue 4
DOI: 10.1063/1.2955564

Accurate and efficient evaluation of transition probabilities at unavoided crossings in ab initio multiple spawning
journal, October 2015

Meek, Garrett A.; Levine, Benjamin G.
Chemical Physics, Vol. 460
DOI: 10.1016/j.chemphys.2015.06.007

Ultrafast internal conversion in ethylene. I. The excited state lifetime
journal, June 2011

Tao, H.; Allison, T. K.; Wright, T. W.
The Journal of Chemical Physics, Vol. 134, Issue 24
DOI: 10.1063/1.3604007

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory
journal, June 2011

Granovsky, Alexander A.
The Journal of Chemical Physics, Vol. 134, Issue 21
DOI: 10.1063/1.3596699

The multi-configurational time-dependent Hartree approach
journal, January 1990

Meyer, H. -D.; Manthe, U.; Cederbaum, L. S.
Chemical Physics Letters, Vol. 165, Issue 1
DOI: 10.1016/0009-2614(90)87014-I

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets. Implementation details and test case
journal, January 2007

Lasorne, B.; Robb, M. A.; Worth, G. A.
Physical Chemistry Chemical Physics, Vol. 9, Issue 25
DOI: 10.1039/b700297a

Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
journal, January 2013

Shiozaki, Toru; Woywod, Clemens; Werner, Hans-Joachim
Phys. Chem. Chem. Phys., Vol. 15, Issue 1
DOI: 10.1039/C2CP43381H

Time-dependent density-functional theory for molecules and molecular solids
journal, November 2009

Casida, Mark E.
Journal of Molecular Structure: THEOCHEM, Vol. 914, Issue 1-3
DOI: 10.1016/j.theochem.2009.08.018

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory
journal, April 2013

Curchod, Basile F. E.; Rothlisberger, Ursula; Tavernelli, Ivano
ChemPhysChem, Vol. 14, Issue 7
DOI: 10.1002/cphc.201200941

Role of Rydberg States in the Photochemical Dynamics of Ethylene
journal, December 2011

Mori, Toshifumi; Glover, William J.; Schuurman, Michael S.
The Journal of Physical Chemistry A, Vol. 116, Issue 11
DOI: 10.1021/jp2097185

Full quantum mechanical molecular dynamics using Gaussian wavepackets
journal, January 2003

Worth, Graham A.; Burghardt, Irene
Chemical Physics Letters, Vol. 368, Issue 3-4
DOI: 10.1016/S0009-2614(02)01920-6

An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
journal, July 2014

Persico, Maurizio; Granucci, Giovanni
Theoretical Chemistry Accounts, Vol. 133, Issue 9
DOI: 10.1007/s00214-014-1526-1

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
journal, May 2011

Isborn, Christine M.; Luehr, Nathan; Ufimtsev, Ivan S.
Journal of Chemical Theory and Computation, Vol. 7, Issue 6
DOI: 10.1021/ct200030k

Nonadiabatic Quantum Chemistry—Past, Present, and Future
journal, November 2011

Yarkony, David R.
Chemical Reviews, Vol. 112, Issue 1
DOI: 10.1021/cr2001299

Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
journal, June 2013

Nelson, Tammie; Fernandez-Alberti, Sebastian; Roitberg, Adrian E.
The Journal of Chemical Physics, Vol. 138, Issue 22
DOI: 10.1063/1.4809568

Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
journal, June 2000

Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 104, Issue 22
DOI: 10.1021/jp994174i

Direct Observation of Disrotatory Ring-Opening in Photoexcited Cyclobutene Using ab Initio Molecular Dynamics
journal, July 2000

Ben-Nun, M.; Martínez, Todd J.
Journal of the American Chemical Society, Vol. 122, Issue 26
DOI: 10.1021/ja9943896

Chemical Reaction Dynamics Beyond the Born-Oppenheimer Approximation
journal, October 1998

Butler, Laurie J.
Annual Review of Physical Chemistry, Vol. 49, Issue 1
DOI: 10.1146/annurev.physchem.49.1.125

On-the-Fly CASPT2 Surface-Hopping Dynamics
journal, July 2017

Park, Jae Woo; Shiozaki, Toru
Journal of Chemical Theory and Computation, Vol. 13, Issue 8
DOI: 10.1021/acs.jctc.7b00559

Direct QM/MM Excited-State Dynamics of Retinal Protonated Schiff Base in Isolation and Methanol Solution
journal, August 2014

Punwong, Chutintorn; Owens, Jane; Martínez, Todd J.
The Journal of Physical Chemistry B, Vol. 119, Issue 3
DOI: 10.1021/jp5038798

Dynamic electron correlation effect on conical intersections in photochemical ring-opening reaction of cyclohexadiene: MS-CASPT2 study
journal, July 2009

Mori, Toshifumi; Kato, Shigeki
Chemical Physics Letters, Vol. 476, Issue 1-3
DOI: 10.1016/j.cplett.2009.05.067

Implementation of surface hopping molecular dynamics using semiempirical methods
journal, June 2008

Fabiano, E.; Keal, T. W.; Thiel, W.
Chemical Physics, Vol. 349, Issue 1-3
DOI: 10.1016/j.chemphys.2008.01.044

Ab Initio Quantum Molecular Dynamics
book, January 2002

Ben-Nun, Michal; Martínez, Todd. J.
Advances in Chemical Physics, Volume 121
DOI: 10.1002/0471264318.ch7

Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
journal, August 2007

Hudock, Hanneli R.; Levine, Benjamin G.; Thompson, Alexis L.
The Journal of Physical Chemistry A, Vol. 111, Issue 34
DOI: 10.1021/jp0723665

Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination
journal, March 2012

Allison, T. K.; Tao, H.; Glover, W. J.
The Journal of Chemical Physics, Vol. 136, Issue 12
DOI: 10.1063/1.3697760

Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
book, January 2007

Köuppel, H.; Domcke, W.; Cederbaum, L. S.
Advances in Chemical Physics
DOI: 10.1002/9780470142813.ch2

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer around a Three-State Conical Intersection in Malonaldehyde ^†
journal, January 2006

Coe, Joshua D.; Martínez, Todd J.
The Journal of Physical Chemistry A, Vol. 110, Issue 2
DOI: 10.1021/jp0535339

Classical nuclear motion coupled to electronic non-adiabatic transitions
journal, December 2014

Agostini, Federica; Abedi, Ali; Gross, E. K. U.
The Journal of Chemical Physics, Vol. 141, Issue 21
DOI: 10.1063/1.4902225

Energy partitioning and isotope effects in the fragmentation of triatomic negative ions: Monte Carlo scheme for a classical trajectory study
journal, December 1976

Goursaud, S.; Sizun, M.; Fiquet‐Fayard, F.
The Journal of Chemical Physics, Vol. 65, Issue 12
DOI: 10.1063/1.433003

Multilayer formulation of the multiconfiguration time-dependent Hartree theory
journal, July 2003

Wang, Haobin; Thoss, Michael
The Journal of Chemical Physics, Vol. 119, Issue 3
DOI: 10.1063/1.1580111

Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
journal, September 2013

Sellner, Bernhard; Barbatti, Mario; Müller, Thomas
Molecular Physics, Vol. 111, Issue 16-17
DOI: 10.1080/00268976.2013.813590

Nonradiative Recombination via Conical Intersections Arising at Defects on the Oxidized Silicon Surface
journal, January 2015

Shu, Yinan; Levine, Benjamin G.
The Journal of Physical Chemistry C, Vol. 119, Issue 4
DOI: 10.1021/jp5114202

Excited-State Dynamics of a Benzotriazole Photostabilizer: 2-(2′-Hydroxy-5′-methylphenyl)benzotriazole
journal, August 2017

Pijeau, Shiela; Foster, Donneille; Hohenstein, Edward G.
The Journal of Physical Chemistry A, Vol. 121, Issue 34
DOI: 10.1021/acs.jpca.7b04504

Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H ⁺ with D ₂
journal, July 1971

Tully, John C.; Preston, Richard K.
The Journal of Chemical Physics, Vol. 55, Issue 2
DOI: 10.1063/1.1675788

Time-dependent quantum-mechanical methods for molecular dynamics
journal, April 1988

Kosloff, Ronnie
The Journal of Physical Chemistry, Vol. 92, Issue 8
DOI: 10.1021/j100319a003

Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH ₄
journal, February 2016

Qu, Chen; Bowman, Joel M.
The Journal of Physical Chemistry A, Vol. 120, Issue 27
DOI: 10.1021/acs.jpca.5b12701

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
journal, March 2009

Ufimtsev, Ivan S.; Martinez, Todd J.
Journal of Chemical Theory and Computation, Vol. 5, Issue 4
DOI: 10.1021/ct800526s

Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression
journal, November 2016

Alborzpour, Jonathan P.; Tew, David P.; Habershon, Scott
The Journal of Chemical Physics, Vol. 145, Issue 17
DOI: 10.1063/1.4964902

Ab initio multiple spawning dynamics of excited state intramolecular proton transfer: the role of spectroscopically dark states
journal, February 2008

Coe, Joshua D.; J. Martinez, Todd
Molecular Physics, Vol. 106, Issue 2-4
DOI: 10.1080/00268970801901514

Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N ₂ CO photodissociation
journal, November 2015

Xie, Binbin; Liu, Lihong; Cui, Ganglong
The Journal of Chemical Physics, Vol. 143, Issue 19
DOI: 10.1063/1.4935800

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
journal, March 2013

Cotton, Stephen J.; Miller, William H.
The Journal of Physical Chemistry A, Vol. 117, Issue 32
DOI: 10.1021/jp401078u

Molecular dynamics with electronic transitions
journal, July 1990

Tully, John C.
The Journal of Chemical Physics, Vol. 93, Issue 2
DOI: 10.1063/1.459170

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets
journal, May 2010

Thompson, Alexis L.; Punwong, Chutintorn; Martínez, Todd J.
Chemical Physics, Vol. 370, Issue 1-3
DOI: 10.1016/j.chemphys.2010.03.020

Photodecarbonylation Mechanism of Cyclopropenone in the Gas Phase: Electronic Structure Calculation and AIMS Dynamics Simulation
journal, May 2014

Liu, Lihong; Xia, Shuhua; Fang, Wei-Hai
The Journal of Physical Chemistry A, Vol. 118, Issue 39
DOI: 10.1021/jp5019923

Ab Initio Molecular Dynamics
book, January 2009

Marx, Dominik; Hutter, Jurg
DOI: 10.1017/CBO9780511609633

Controlling S ₁ /S ₀ Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study ^†
journal, December 2008

Lasorne, Benjamin; Bearpark, Michael J.; Robb, Michael A.
The Journal of Physical Chemistry A, Vol. 112, Issue 50
DOI: 10.1021/jp803740a

Surface hopping trajectory simulations with spin-orbit and dynamical couplings
journal, December 2012

Granucci, Giovanni; Persico, Maurizio; Spighi, Gloria
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4707737

A walk through the approximations of ab initio multiple spawning
journal, April 2018

Mignolet, Benoit; Curchod, Basile F. E.
The Journal of Chemical Physics, Vol. 148, Issue 13
DOI: 10.1063/1.5022877

Works referencing / citing this record:

On the Nature of Interplay among Major Flexibility Channels in Molecular Rotors
journal, January 2019

Abdel-Mottaleb, M. S. A.
Journal of Chemistry, Vol. 2019
DOI: 10.1155/2019/8359527

From quantum to subcellular scales: multi-scale simulation approaches and the SIRAH force field
journal, April 2019

Machado, Matías R.; Zeida, Ari; Darré, Leonardo
Interface Focus, Vol. 9, Issue 3
DOI: 10.1098/rsfs.2018.0085

Transient absorption spectroscopy using high harmonic generation: a review of ultrafast X-ray dynamics in molecules and solids
journal, April 2019

Geneaux, Romain; Marroux, Hugo J. B.; Guggenmos, Alexander
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
DOI: 10.1098/rsta.2017.0463

Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine
journal, April 2019

Xie, Weiwei; Sapunar, Marin; Došlić, Nađa
The Journal of Chemical Physics, Vol. 150, Issue 15
DOI: 10.1063/1.5084961

CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects
journal, July 2018

Curchod, Basile F. E.; Agostini, Federica; Tavernelli, Ivano
The European Physical Journal B, Vol. 91, Issue 7
DOI: 10.1140/epjb/e2018-90149-x

A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation
journal, September 2019

Smith, Brendan; Akimov, Alexey V.
The Journal of Chemical Physics, Vol. 151, Issue 12
DOI: 10.1063/1.5122770

Dissociation path competition of radiolysis ionization-induced molecule damage under electron beam illumination
journal, January 2019

Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang
Chemical Science, Vol. 10, Issue 46
DOI: 10.1039/c9sc04100a

Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix ensemble formalism
journal, June 2019

Kang, Jun; Wang, Lin-Wang
Physical Review B, Vol. 99, Issue 22
DOI: 10.1103/physrevb.99.224303

Combining Meyer–Miller Hamiltonian with electronic structure methods for on-the-fly nonadiabatic dynamics simulations: implementation and application
journal, January 2019

Tang, Diandong; Fang, Wei-Hai; Shen, Lin
Physical Chemistry Chemical Physics, Vol. 21, Issue 31
DOI: 10.1039/c9cp02682g

Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks
journal, March 2019

Freixas, V. M.; Ondarse-Alvarez, D.; Tretiak, S.
The Journal of Chemical Physics, Vol. 150, Issue 12
DOI: 10.1063/1.5086680

Curve crossing in a manifold of coupled electronic states: direct quantum dynamics simulations of formamide
journal, January 2018

Spinlove, K. Eryn; Richings, Gareth W.; Robb, Michael A.
Faraday Discussions, Vol. 212
DOI: 10.1039/c8fd00090e

Quantum dynamics simulations: combining path integral nuclear dynamics and real-time TDDFT
journal, December 2019

You, Peiwei; Xu, Jiyu; Lian, Chao
Electronic Structure, Vol. 1, Issue 4
DOI: 10.1088/2516-1075/ab58fc

A Straightforward Route to Aromatic Excited States in Molecular Motors that Improves Photochemical Efficiency
journal, February 2019

Wang, Jun; Oruganti, Baswanth; Durbeej, Bo
ChemPhotoChem, Vol. 3, Issue 6
DOI: 10.1002/cptc.201800268

Semiclassical Moyal dynamics
journal, December 2018

Shen, Yifan; Wang, Linjun
The Journal of Chemical Physics, Vol. 149, Issue 24
DOI: 10.1063/1.5067005

Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection
journal, April 2019

Xu, Jiabo; Wang, Linjun
The Journal of Chemical Physics, Vol. 150, Issue 16
DOI: 10.1063/1.5090927

A combined on-the-fly/interpolation procedure for evaluating energy values needed in molecular simulations
journal, November 2019

Karandashev, Konstantin; Vaníček, Jiří
The Journal of Chemical Physics, Vol. 151, Issue 17
DOI: 10.1063/1.5124469

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices
journal, October 2018

Xie, Changjian; Zhu, Xiaolei; Yarkony, David R.
The Journal of Chemical Physics, Vol. 149, Issue 14
DOI: 10.1063/1.5054310

Fluorescence quenching by photoinduced electron transfer between 7-methoxycoumarin and guanine base facilitated by hydrogen bonds: an in silico study
journal, January 2019

Thongyod, Wutthinan; Buranachai, Chittanon; Pengpan, Teparksorn
Physical Chemistry Chemical Physics, Vol. 21, Issue 29
DOI: 10.1039/c9cp02037c

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
journal, September 2019

Ibele, Lea M.; Nicolson, Angus; Curchod, Basile F. E.
Molecular Physics, Vol. 118, Issue 8
DOI: 10.1080/00268976.2019.1665199

Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non‐radiative Decay Pathway
journal, March 2020

Iwai, Riki; Suzuki, Satoshi; Sasaki, Shunsuke
Angewandte Chemie International Edition, Vol. 59, Issue 26
DOI: 10.1002/anie.202000943

Probing quantum coherence in ultrafast molecular processes: An ab initio approach to open quantum systems
journal, May 2018

Coccia, Emanuele; Troiani, Filippo; Corni, Stefano
The Journal of Chemical Physics, Vol. 148, Issue 20
DOI: 10.1063/1.5022976

Non-adiabatic quantum molecular dynamics by the basis expansion leaping multi-configuration Gaussian (BEL MCG) method: Multi-set and single-set formalisms
journal, April 2019

Murakami, Tatsuhiro; Frankcombe, Terry J.
The Journal of Chemical Physics, Vol. 150, Issue 14
DOI: 10.1063/1.5084749

The effect of sampling techniques used in the multiconfigurational Ehrenfest method
journal, May 2018

Symonds, C.; Kattirtzi, J. A.; Shalashilin, D. V.
The Journal of Chemical Physics, Vol. 148, Issue 18
DOI: 10.1063/1.5020567

Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory
journal, January 2020

Minezawa, Noriyuki; Nakajima, Takahito
The Journal of Chemical Physics, Vol. 152, Issue 2
DOI: 10.1063/1.5132879

State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics
journal, June 2019

Chowdhury, Sutirtha N.; Huo, Pengfei
The Journal of Chemical Physics, Vol. 150, Issue 24
DOI: 10.1063/1.5096276

Initial sampling in symmetrical quasiclassical dynamics based on Li–Miller mapping Hamiltonian
journal, January 2019

Zheng, Jie; Xie, Yu; Jiang, Shengshi
Physical Chemistry Chemical Physics, Vol. 21, Issue 48
DOI: 10.1039/c9cp03975a

A walk through the approximations of ab initio multiple spawning
journal, April 2018

Mignolet, Benoit; Curchod, Basile F. E.
The Journal of Chemical Physics, Vol. 148, Issue 13
DOI: 10.1063/1.5022877

Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations
journal, April 2018

Glover, William J.; Mori, Toshifumi; Schuurman, Michael S.
The Journal of Chemical Physics, Vol. 148, Issue 16
DOI: 10.1063/1.5018130

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 ² A′ states of LiFH
journal, January 2019

Guan, Yafu; Zhang, Dong H.; Guo, Hua
Physical Chemistry Chemical Physics, Vol. 21, Issue 26
DOI: 10.1039/c8cp06598e

Theoretical-computational modeling of charge transfer and intersystem crossing reactions in complex chemical systems
journal, January 2018

Amadei, Andrea; Aschi, Massimiliano
RSC Advances, Vol. 8, Issue 49
DOI: 10.1039/c8ra03900c

Analysis of transient-absorption pump-probe signals of nonadiabatic dissipative systems: “Ideal” and “real” spectra
journal, May 2019

Palacino-González, Elisa; Gelin, Maxim F.; Domcke, Wolfgang
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5094485

A new perspective for nonadiabatic dynamics with phase space mapping models
journal, July 2019

He, Xin; Liu, Jian
The Journal of Chemical Physics, Vol. 151, Issue 2
DOI: 10.1063/1.5108736

Instanton formulation of Fermi’s golden rule in the Marcus inverted regime
text, January 2020

Heller, Eric R.; Richardson, Jeremy
ETH Zurich
DOI: 10.3929/ethz-b-000393217

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
journal, May 2019

Choi, Seonghoon; Vaníček, Jiří
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5092611

Non-adiabatic molecular dynamics investigation of the size dependence of the electronic relaxation in polyacenes
journal, January 2019

Posenitskiy, Evgeny; Rapacioli, Mathias; Lepetit, Bruno
Physical Chemistry Chemical Physics, Vol. 21, Issue 23
DOI: 10.1039/c9cp00603f

Performance evaluation of the symmetrical quasi-classical dynamics method based on Meyer-Miller mapping Hamiltonian in the treatment of site-exciton models
journal, November 2018

Xie, Yu; Zheng, Jie; Lan, Zhenggang
The Journal of Chemical Physics, Vol. 149, Issue 17
DOI: 10.1063/1.5047002

Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping
journal, January 2020

Ghosh, Soumya; Giannini, Samuele; Lively, Kevin
Faraday Discussions, Vol. 221
DOI: 10.1039/c9fd00046a

Bridged Stilbenes: AIEgens Designed via a Simple Strategy to Control the Non‐radiative Decay Pathway
journal, March 2020

Iwai, Riki; Suzuki, Satoshi; Sasaki, Shunsuke
Angewandte Chemie, Vol. 132, Issue 26
DOI: 10.1002/ange.202000943

QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution
journal, September 2018

Ramírez, Francisco; Díaz Mirón, Gonzalo; González Lebrero, Mariano C.
Theoretical Chemistry Accounts, Vol. 137, Issue 9
DOI: 10.1007/s00214-018-2305-1

Time-dependent vibrational coupled cluster theory: Theory and implementation at the two-mode coupling level
journal, October 2019

Hansen, Mads Bøttger; Madsen, Niels Kristian; Zoccante, Alberto
The Journal of Chemical Physics, Vol. 151, Issue 15
DOI: 10.1063/1.5117207

A discontinuous basis enables numerically exact solution of the Schrödinger equation around conical intersections in the adiabatic representation
journal, February 2019

Fedorov, Dmitry A.; Levine, Benjamin G.
The Journal of Chemical Physics, Vol. 150, Issue 5
DOI: 10.1063/1.5058268

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
journal, December 2018

Begušić, Tomislav; Roulet, Julien; Vaníček, Jiří
The Journal of Chemical Physics, Vol. 149, Issue 24
DOI: 10.1063/1.5054586

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
journal, May 2019

Roulet, Julien; Choi, Seonghoon; Vaníček, Jiří
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5094046

Multiscale modelling of photoinduced processes in composite systems
journal, April 2019

Mennucci, Benedetta; Corni, Stefano
Nature Reviews Chemistry, Vol. 3, Issue 5
DOI: 10.1038/s41570-019-0092-4

A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics
journal, January 2019

Chen, Wen-Kai; Fang, Wei-Hai; Cui, Ganglong
Physical Chemistry Chemical Physics, Vol. 21, Issue 41
DOI: 10.1039/c9cp04842a

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions
journal, October 2019

Zhang, Yu; Nelson, Tammie; Tretiak, Sergei
The Journal of Chemical Physics, Vol. 151, Issue 15
DOI: 10.1063/1.5116550

Surface hopping methods for nonadiabatic dynamics in extended systems
journal, July 2019

Wang, Linjun; Qiu, Jing; Bai, Xin
WIREs Computational Molecular Science, Vol. 10, Issue 2
DOI: 10.1002/wcms.1435

The quantum chemistry of attosecond molecular science
journal, July 2019

Palacios, Alicia; Martín, Fernando
WIREs Computational Molecular Science, Vol. 10, Issue 1
DOI: 10.1002/wcms.1430

Steering the outcome of a photochemical reaction—An in silico experiment on the H ₂ CSO sulfine using few-femtosecond dump pulses
journal, March 2019

Mignolet, Benoit; Curchod, Basile F. E.
The Journal of Chemical Physics, Vol. 150, Issue 10
DOI: 10.1063/1.5089124

Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory
journal, May 2019

Minezawa, Noriyuki; Nakajima, Takahito
The Journal of Chemical Physics, Vol. 150, Issue 20
DOI: 10.1063/1.5096217

Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization
journal, October 2018

Madsen, Niels Kristian; Hansen, Mads Bøttger; Zoccante, Alberto
The Journal of Chemical Physics, Vol. 149, Issue 13
DOI: 10.1063/1.5049344

Instanton formulation of Fermi’s golden rule in the Marcus inverted regime
journal, January 2020

Heller, Eric R.; Richardson, Jeremy O.
The Journal of Chemical Physics, Vol. 152, Issue 3
DOI: 10.1063/1.5137823

On the importance of initial conditions for excited-state dynamics
journal, January 2018

Suchan, Jiří; Hollas, Daniel; Curchod, Basile F. E.
Faraday Discussions, Vol. 212
DOI: 10.1039/c8fd00088c

Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method
journal, December 2019

Chen, Lipeng; Gelin, Maxim F.; Shalashilin, Dmitrii V.
The Journal of Chemical Physics, Vol. 151, Issue 24
DOI: 10.1063/1.5132341

Dissociative ionization dynamics of dielectric gas C ₃ F ₇ CN
journal, January 2019

Ranković, M.; Chalabala, J.; Zawadzki, M.
Physical Chemistry Chemical Physics, Vol. 21, Issue 30
DOI: 10.1039/c9cp02188d

Analysis of trajectory similarity and configuration similarity in on-the-fly surface-hopping simulation on multi-channel nonadiabatic photoisomerization dynamics
journal, December 2018

Li, Xusong; Hu, Deping; Xie, Yu
The Journal of Chemical Physics, Vol. 149, Issue 24
DOI: 10.1063/1.5048049

Quantum Mechanical and Molecular Mechanics Modeling of Membrane-Embedded Rhodopsins
journal, September 2019

Ryazantsev, Mikhail N.; Nikolaev, Dmitrii M.; Struts, Andrey V.
The Journal of Membrane Biology, Vol. 252, Issue 4-5
DOI: 10.1007/s00232-019-00095-0

Different flavors of nonadiabatic molecular dynamics
journal, April 2019

Agostini, Federica; Curchod, Basile F. E.
Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI: 10.1002/wcms.1417

Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics
journal, April 2019

Peng, Jiawei; Xie, Yu; Hu, Deping
The Journal of Chemical Physics, Vol. 150, Issue 16
DOI: 10.1063/1.5079426

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method
journal, June 2018

Filatov, Michael; Min, Seung Kyu; Kim, Kwang S.
Molecular Physics, Vol. 117, Issue 9-12
DOI: 10.1080/00268976.2018.1519200

Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method
text, January 2018

Filatov, Michael; Min, Seung Kyu; Kim, Kwang S.
Taylor & Francis
DOI: 10.6084/m9.figshare.7064018.v1

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
text, January 2019

Ibele, Lea M.; Nicolson, Angus; Curchod, Basile F. E.
Taylor & Francis
DOI: 10.6084/m9.figshare.9912614.v1

Excited-state dynamics of molecules with classically driven trajectories and Gaussians
text, January 2019

Ibele, Lea M.; Nicolson, Angus; Curchod, Basile F. E.
Taylor & Francis
DOI: 10.6084/m9.figshare.9912614

Analysis of Trajectory Similarity and Configuration Similarity in On-the-Fly Surface-Hopping Simulation on Multi-Channel Nonadiabatic Photoisomerization Dynamics
text, January 2018

Li, Xusong; Hu, Deping; Xie, Yu
arXiv
DOI: 10.48550/arxiv.1806.07655

Performance Evaluation of the Symmetrical Quasi-Classical Dynamics Method based on Meyer-Miller Mapping Hamiltonian in the Treatment of Site-Exciton Models
text, January 2018

Xie, Yu; Zheng, Jie; Lan, Zhenggang
arXiv
DOI: 10.48550/arxiv.1807.01818

Initial Sampling in Symmetrical Quasiclassical Dynamics Based on Li-Miller Mapping Hamiltonian
text, January 2018

Zheng, Jie; Xie, Yu; Jiang, Sheng-shi
arXiv
DOI: 10.48550/arxiv.1811.00257

On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
text, January 2018

Begušić, Tomislav; Roulet, Julien; Vaníček, Jiří
arXiv
DOI: 10.48550/arxiv.1811.09585

Efficient geometric integrators for nonadiabatic quantum dynamics. I. The adiabatic representation
text, January 2019

Choi, Seonghoon; Vaníček, Jiří
arXiv
DOI: 10.48550/arxiv.1902.04661

Efficient geometric integrators for nonadiabatic quantum dynamics. II. The diabatic representation
text, January 2019

Roulet, Julien; Choi, Seonghoon; Vaníček, Jiří
arXiv
DOI: 10.48550/arxiv.1903.04946

Non-Adiabatic Molecular Dynamics of Molecules in the Presence of Strong Light-Matter Interactions
text, January 2019

Zhang, Yu; Nelson, Tammie; Tretiak, Sergei
arXiv
DOI: 10.48550/arxiv.1906.11210

Instanton formulation of Fermi's golden rule in the Marcus inverted regime
text, January 2019

Heller, Eric R.; Richardson, Jeremy O.
arXiv
DOI: 10.48550/arxiv.1911.06730

Dissociation path competition of radiolysis ionization-induced molecule damage under electron beam illumination
journal, January 2019

Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang
Chemical Science, Vol. 10, Issue 46
DOI: 10.1039/c9sc04100a

Time-Resolved Relaxation and Fragmentation of Polycyclic Aromatic Hydrocarbons Investigated in the Ultrafast XUV-IR Regime
text, January 2021

Lee, Jason Wai Lung; Tikhonov, Denis; Chopra, Pragya
Deutsches Elektronen-Synchrotron, DESY, Hamburg
DOI: 10.3204/pubdb-2021-03667

Quasi-Diabatic Scheme for Non-adiabatic On-the-fly Simulations
preprint, January 2019

Zhou, Wanghuai; Mandal, Arkajit; Huo, Pengfei
arXiv
DOI: 10.48550/arxiv.1908.05219

Complexified phase spaces, initial value representations, and the accuracy of semiclassical propagation
preprint, January 2020

Lando, Gabriel M.
arXiv
DOI: 10.48550/arxiv.2006.13902

Similar Records in DOE PAGES and OSTI.GOV collections:

Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics

Journal Article Wu, Xiaoyan ; Liu, Baopi ; Frauenheim, Thomas ; ... - Journal of Chemical Physics

Hot carriers generated from the decay of plasmon excitation can be harvested to drive a wide range of physical or chemical processes. However, their generation efficiency is limited by the concomitant phonon-induced relaxation processes by which the energy in excited carriers is transformed into heat. However, simulations of dynamics of nanoscale clusters are challenging due to the computational complexity involved. Here, in this paper, we adopt our newly developed Trajectory Surface Hopping (TSH) nonadiabatic molecular dynamics algorithm to simulate plasmon relaxation in Au₂₀ clusters, taking the atomistic details into account. The electronic properties are treated within the Linear Response Time-Dependentmore »« less
https://doi.org/10.1063/5.0127435

Full Text Available
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics

Journal Article Guan, Yafu ; Xie, Changjian ; Yarkony, David R. ; ... - Physical Chemistry Chemical Physics. PCCP

We report nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires rigorous quantum characterization of both electronic and nuclear motion. However, such first principles treatments of multi-dimensional systems have so far been rather limited due to the lack of accurate coupled potential energy surfaces and difficulties associated with quantum dynamics. In this Perspective, we review recent advances in developing high-fidelity analytical diabatic potential energy matrices for quantum dynamical investigations of polyatomic uni- and bi-molecular nonadiabatic processes, by machine learningmore »« less
https://doi.org/10.1039/d1cp03008f

Full Text Available
Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory

Journal Article Richardson, Jeremy O., E-mail: jeremy.richardson@fau.de ; Thoss, Michael - Journal of Chemical Physics

There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant over a wide range of electronic coupling strengths and it is often the nonadiabatic, weak-coupling limit, which being far from the Born-Oppenheimer regime, provides the greatest challenge to current methods. We show that in this limit there is an inherent sign problem impeding further development which originates from the use of the usual quantum flux correlation functions, which can be very oscillatory at short times.more »« less
https://doi.org/10.1063/1.4892865
A theoretical and experimental investigation of the H[sub 3] system

Miscellaneous Rodgers, M T

The H[sub 3] system is the simplest triatomic neutral molecular species. The first part of this dissertation is a theoretical investigation of the H[sub 3] molecular system. Results of the ab initio quantum mechanical calculations for the lowest three electronic potential energy surfaces are given, as well as electronically nonadiabatic coupling elements between these states. All 3-D quantum mechanical theoretical investigations to date invoke the Born-Oppenheimer approximation and neglect nonadiabatic coupling of the nearby states. The H[sub 3] system exhibits a conical intersection near which this approximation breaks down. To obtain accurate theoretical estimates for H[sub 3] undergoing various dynamicalmore »« less
Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Journal Article Ibele, Lea M. ; Lassmann, Yorick ; Martínez, Todd J. ; ... - Journal of Chemical Physics

Ab Initio Multiple Spawning (AIMS) simulates the excited-state dynamics of molecular systems by representing nuclear wavepackets in a basis of coupled traveling Gaussian functions, called trajectory basis functions (TBFs). New TBFs are spawned when nuclear wavepackets enter regions of strong nonadiabaticity, permitting the description of non-Born–Oppenheimer processes. The spawning algorithm is simultaneously the blessing and the curse of the AIMS method: it allows for an accurate description of the transfer of nuclear amplitude between different electronic states, but it also dramatically increases the computational cost of the AIMS dynamics as all TBFs are coupled. Recently, a strategy coined stochastic-selection AIMSmore »« less
https://doi.org/10.1063/5.0045572

Full Text Available

Similar Records

Title: Ab Initio Nonadiabatic Quantum Molecular Dynamics

Abstract

Citation Formats

Wigner phase space method: Analysis for semiclassical applications journal, August 1976

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer journal, January 2010

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach journal, May 2010

An exact factorization perspective on quantum interferences in nonadiabatic dynamics journal, July 2016

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer journal, November 2009

The matrix singularity problem in the time-dependent variational method journal, October 1989

Time-Dependent Density-Functional Theory book, December 2011

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation journal, January 2008

Conical Intersections: Electronic Structure, Dynamics and Spectroscopy book, July 2004

Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator journal, September 2007

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine journal, June 2015

Mixed quantum-classical equilibrium journal, March 2005

Perspective: Nonadiabatic dynamics theory journal, December 2012

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations journal, January 2014

Mixed quantum–classical dynamics journal, January 1998

Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy journal, January 2015

Molecular Dynamics Simulation of Bacteriorhodopsin's Photoisomerization Using Ab Initio Forces for the Excited Chromophore journal, September 2003

Distribution functions in physics: Fundamentals journal, April 1984

Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion journal, June 2017

Conditions for the definition of a strictly diabatic electronic basis for molecular systems journal, December 1982

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory † journal, November 2007

Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level journal, August 1998

Methods for molecular dynamics with nonadiabatic transitions journal, January 1995

Quantum Mechanical Continuum Solvation Models journal, August 2005

Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics † journal, March 2009

Mixed quantum-classical dynamics journal, May 1999

Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans- Azomethane journal, October 2014

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran journal, June 2012

Theoretical treatment of solvent effects on electronic spectroscopy journal, August 1992

Communication: Non-radiative recombination via conical intersection at a semiconductor defect journal, August 2013

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections journal, January 2015

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets journal, December 2006

Achieving partial decoherence in surface hopping through phase correction journal, December 2012

Conical intersections and double excitations in time-dependent density functional theory journal, March 2006

A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping journal, October 1998

A multiple spawning approach to tunneling dynamics journal, April 2000

Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes journal, January 2012

Nonadiabatic dynamics via the classical limit Schrödinger equation journal, April 2000

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation journal, April 2016

Time‐dependent approach to semiclassical dynamics journal, February 1975

Modeling Solvent Effects on Electronic Excited States journal, August 2011

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method journal, December 2012

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods journal, April 2016

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation journal, November 2010

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base journal, November 2015

Conformationally selective photodissociation dynamics of propanal cation journal, February 2011

Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S 1 Barrier journal, November 2010

A new approach to decoherence and momentum rescaling in the surface hopping algorithm journal, January 2011

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives journal, July 2016

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations journal, January 2010

Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets journal, August 2016

Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene journal, January 2011

The multi-state CASPT2 method journal, May 1998

Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer journal, April 2005

Topologically Correct Quantum Nonadiabatic Formalism for On-the-Fly Dynamics journal, January 2017

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method journal, January 2013

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method journal, April 2015

Dynamics of the collisional electron transfer and femtosecond photodissociation of NaI on ab initio electronic energy curves journal, September 1996

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction journal, June 2013

Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping journal, March 2005

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes journal, February 2016

Nonadiabatic Car-Parrinello Molecular Dynamics journal, April 2002

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings journal, March 2011

The exact forces on classical nuclei in non-adiabatic charge transfer journal, February 2015

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States journal, April 2015

Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes journal, December 2013

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping journal, April 2011

Progress in the Theory of Mixed Quantum-Classical Dynamics journal, May 2006

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study † journal, August 2010

Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations journal, July 2010

The merits of the frozen-density embedding scheme to model solvatochromic shifts journal, March 2005

The best of both Reps—Diabatized Gaussians on adiabatic surfaces journal, November 2016

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D 3 journal, June 2016

Semiclassical nonadiabatic dynamics with quantum trajectories journal, March 2005

Semiclassical Simulations of Azomethane Photochemistry in the Gas Phase and in Solution journal, August 2001

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics journal, August 2014

Multidimensional Quantum Dynamics book, April 2009

Wigner phase space method: Analysis for semiclassical applications
journal, August 1976

Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer
journal, January 2010

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach
journal, May 2010

An exact factorization perspective on quantum interferences in nonadiabatic dynamics
journal, July 2016

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer
journal, November 2009

The matrix singularity problem in the time-dependent variational method
journal, October 1989

Time-Dependent Density-Functional Theory
book, December 2011

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
journal, January 2008

Conical Intersections: Electronic Structure, Dynamics and Spectroscopy
book, July 2004

Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator
journal, September 2007

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine
journal, June 2015

Mixed quantum-classical equilibrium
journal, March 2005

Perspective: Nonadiabatic dynamics theory
journal, December 2012

Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations
journal, January 2014

Mixed quantum–classical dynamics
journal, January 1998

Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy
journal, January 2015

Molecular Dynamics Simulation of Bacteriorhodopsin's Photoisomerization Using Ab Initio Forces for the Excited Chromophore
journal, September 2003

Distribution functions in physics: Fundamentals
journal, April 1984

Excited-State Dynamics of 2-(2′-Hydroxyphenyl)benzothiazole: Ultrafast Proton Transfer and Internal Conversion
journal, June 2017

Conditions for the definition of a strictly diabatic electronic basis for molecular systems
journal, December 1982

Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory ^†
journal, November 2007

Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level
journal, August 1998

Methods for molecular dynamics with nonadiabatic transitions
journal, January 1995

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics ^†
journal, March 2009

Mixed quantum-classical dynamics
journal, May 1999

Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans- Azomethane
journal, October 2014

Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
journal, June 2012

Theoretical treatment of solvent effects on electronic spectroscopy
journal, August 1992

Communication: Non-radiative recombination via conical intersection at a semiconductor defect
journal, August 2013

Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections
journal, January 2015

Direct quantum dynamics using variational multi-configuration Gaussian wavepackets
journal, December 2006

Achieving partial decoherence in surface hopping through phase correction
journal, December 2012

Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping
journal, October 1998

A multiple spawning approach to tunneling dynamics
journal, April 2000

Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes
journal, January 2012

Nonadiabatic dynamics via the classical limit Schrödinger equation
journal, April 2000

New insights into photodissociation dynamics of cyclobutanone from the AIMS dynamic simulation
journal, April 2016

Time‐dependent approach to semiclassical dynamics
journal, February 1975

Modeling Solvent Effects on Electronic Excited States
journal, August 2011

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
journal, December 2012

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods
journal, April 2016

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation
journal, November 2010

Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base
journal, November 2015

Conformationally selective photodissociation dynamics of propanal cation
journal, February 2011

Controlling Product Selection in the Photodissociation of Formaldehyde: Direct Quantum Dynamics from the S ₁ Barrier
journal, November 2010

A new approach to decoherence and momentum rescaling in the surface hopping algorithm
journal, January 2011

Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives
journal, July 2016

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations
journal, January 2010

Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets
journal, August 2016

Time-resolved photoelectron spectroscopy from first principles: Excited state dynamics of benzene
journal, January 2011

The multi-state CASPT2 method
journal, May 1998

Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer
journal, April 2005

Topologically Correct Quantum Nonadiabatic Formalism for On-the-Fly Dynamics
journal, January 2017

Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
journal, January 2013

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method
journal, April 2015

Dynamics of the collisional electron transfer and femtosecond photodissociation of NaI on ab initio electronic energy curves
journal, September 1996

The exact molecular wavefunction as a product of an electronic and a nuclear wavefunction
journal, June 2013

Intramolecular Electron Transfer in Bis(methylene) Adamantyl Radical Cation: A Case Study of Diabatic Trapping
journal, March 2005

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes
journal, February 2016

Nonadiabatic Car-Parrinello Molecular Dynamics
journal, April 2002

SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
journal, March 2011

The exact forces on classical nuclei in non-adiabatic charge transfer
journal, February 2015

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
journal, April 2015

Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes
journal, December 2013

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping
journal, April 2011

Progress in the Theory of Mixed Quantum-Classical Dynamics
journal, May 2006

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study ^†
journal, August 2010

Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations
journal, July 2010

The merits of the frozen-density embedding scheme to model solvatochromic shifts
journal, March 2005

The best of both Reps—Diabatized Gaussians on adiabatic surfaces
journal, November 2016

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D ₃
journal, June 2016

Semiclassical nonadiabatic dynamics with quantum trajectories
journal, March 2005

Semiclassical Simulations of Azomethane Photochemistry in the Gas Phase and in Solution
journal, August 2001

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
journal, August 2014

Multidimensional Quantum Dynamics
book, April 2009

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
journal, December 2013

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units
journal, June 2015

Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects
journal, March 2015