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Title: Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation

Abstract

We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions. Our scheme is based on quadratic response theory and includes orbital relaxation terms neglected in previous approaches. Simultaneous computation of multiple derivative couplings and energy gradients enables efficient multistate nonadiabatic molecular dynamics simulations in conjunction with Tully's fewest switches surface hopping (SH) method. We benchmark the thus obtained multistate TDDFT-SH scheme by simulating ultrafast decay of UV-photoexcited thymine, for which accurate gas-phase data from ultrafast spectroscopy experiments are available. The calculations predict a fast 153 fs decay from the bright S2 to the dark S1 excited state, followed by a much slower 14 ps S1 deactivation to the ground state; statistical uncertainties were estimated using bootstrap sampling. These results agree well with the experimentally observed time constants of 100–200 fs and 5–7 ps, respectively, unlike previous multiconfigurational self-consistent field and second-order algebraic diagrammatic construction calculations. Furthermore, our results support the S1-trapping hypothesis. For thymine, the computational cost of a single TDDFT-SH time-step including the lowest 3 states, all couplings and gradients, is ~5 times larger than the cost of a single Born–Oppenheimermore » dynamics time step for the ground state in our implementation. Thus, ps nonadiabatic dynamics simulations using multistate hybrid TDDFT-SH for systems with up to ~100 atoms are possible without drastic approximations on single workstation nodes. Our implementation will be made available through Turbomole.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of California, Irvine, Irvine, USA
Publication Date:
Research Org.:
Univ. of California, Irvine, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Arnold O. Beckman Postdoctoral Fellowship
OSTI Identifier:
1559364
Alternate Identifier(s):
OSTI ID: 1612955; OSTI ID: 2281919
Grant/Contract Number:  
SC0018352
Resource Type:
Published Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Volume: 21 Journal Issue: 35; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics; 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Parker, Shane M., Roy, Saswata, and Furche, Filipp. Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP03127H.
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Parker, Shane M., Roy, Saswata, & Furche, Filipp. Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation. United Kingdom. https://doi.org/10.1039/C9CP03127H
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Parker, Shane M., Roy, Saswata, and Furche, Filipp. Thu . "Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation". United Kingdom. https://doi.org/10.1039/C9CP03127H.
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@article{osti_1559364,
title = {Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation},
author = {Parker, Shane M. and Roy, Saswata and Furche, Filipp},
abstractNote = {We report an efficient analytical implementation of first-order nonadiabatic derivative couplings between arbitrary Born–Oppenheimer states in the hybrid time-dependent density functional theory (TDDFT) framework using atom-centered basis functions. Our scheme is based on quadratic response theory and includes orbital relaxation terms neglected in previous approaches. Simultaneous computation of multiple derivative couplings and energy gradients enables efficient multistate nonadiabatic molecular dynamics simulations in conjunction with Tully's fewest switches surface hopping (SH) method. We benchmark the thus obtained multistate TDDFT-SH scheme by simulating ultrafast decay of UV-photoexcited thymine, for which accurate gas-phase data from ultrafast spectroscopy experiments are available. The calculations predict a fast 153 fs decay from the bright S2 to the dark S1 excited state, followed by a much slower 14 ps S1 deactivation to the ground state; statistical uncertainties were estimated using bootstrap sampling. These results agree well with the experimentally observed time constants of 100–200 fs and 5–7 ps, respectively, unlike previous multiconfigurational self-consistent field and second-order algebraic diagrammatic construction calculations. Furthermore, our results support the S1-trapping hypothesis. For thymine, the computational cost of a single TDDFT-SH time-step including the lowest 3 states, all couplings and gradients, is ~5 times larger than the cost of a single Born–Oppenheimer dynamics time step for the ground state in our implementation. Thus, ps nonadiabatic dynamics simulations using multistate hybrid TDDFT-SH for systems with up to ~100 atoms are possible without drastic approximations on single workstation nodes. Our implementation will be made available through Turbomole.},
doi = {10.1039/C9CP03127H},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 35,
volume = 21,
place = {United Kingdom},
year = {Thu Aug 29 00:00:00 EDT 2019},
month = {Thu Aug 29 00:00:00 EDT 2019}
}
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Works referenced in this record:

That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation
journal, October 2016

  • Vincent, Jordan C.; Muuronen, Mikko; Pearce, Kirk C.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 20
  • DOI: 10.1021/acs.jpclett.6b02037

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond
journal, November 2010

  • Tavernelli, Ivano; Curchod, Basile F. E.; Laktionov, Andrey
  • The Journal of Chemical Physics, Vol. 133, Issue 19
  • DOI: 10.1063/1.3503765

Ab I nitio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection across the Alizarin−TiO 2 Interface
journal, June 2005

  • Duncan, Walter R.; Stier, William M.; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 127, Issue 21
  • DOI: 10.1021/ja042156v

Electronic and vibrational excitation in gas phase thymine and 5-bromouracil by electron impact
journal, November 2003

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
journal, May 2012

Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
journal, October 2005

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

Adiabatic time-dependent density functional methods for excited state properties
journal, October 2002

  • Furche, Filipp; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 117, Issue 16
  • DOI: 10.1063/1.1508368

Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods
journal, March 2009

  • Lan, Zhenggang; Fabiano, Eduardo; Thiel, Walter
  • The Journal of Physical Chemistry B, Vol. 113, Issue 11
  • DOI: 10.1021/jp809085h

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

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
journal, March 2014

  • Plasser, Felix; Crespo-Otero, Rachel; Pederzoli, Marek
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct4011079

Measurement of inelastic cross sections for low-energy electron scattering from DNA bases
journal, May 2011

  • Michaud, Marc; Bazin, Marc; Sanche, Le´on
  • International Journal of Radiation Biology, Vol. 88, Issue 1-2
  • DOI: 10.3109/09553002.2011.577505

Initial Excited-State Structural Dynamics of Uracil from Resonance Raman Spectroscopy Are Different from Those of Thymine (5-Methyluracil)
journal, October 2009

  • Yarasi, Soujanya; Ng, Susan; Loppnow, Glen R.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 43
  • DOI: 10.1021/jp9053378

Excited states dynamics of DNA and RNA bases: Characterization of a stepwise deactivation pathway in the gas phase
journal, February 2005

  • Canuel, Clélia; Mons, Michel; Piuzzi, François
  • The Journal of Chemical Physics, Vol. 122, Issue 7
  • DOI: 10.1063/1.1850469

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory
journal, August 2014

  • Zhang, Xing; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4891984

Time-Domain ab Initio Study of Charge Relaxation and Recombination in Dye-Sensitized TiO 2
journal, July 2007

  • Duncan, Walter R.; Craig, Colleen F.; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 129, Issue 27
  • DOI: 10.1021/ja0707198

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

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

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Dynamics of Photoinduced Processes in Adenine and Thymine Base Pairs
journal, February 2005

  • Samoylova, E.; Lippert, H.; Ullrich, S.
  • Journal of the American Chemical Society, Vol. 127, Issue 6
  • DOI: 10.1021/ja044369q

Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties
journal, December 2013

  • Landry, Brian R.; Falk, Martin J.; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 139, Issue 21
  • DOI: 10.1063/1.4837795

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels
journal, December 2014

  • Li, Zhendong; Suo, Bingbing; Liu, Wenjian
  • The Journal of Chemical Physics, Vol. 141, Issue 24
  • DOI: 10.1063/1.4903986

Excitation of lowest electronic states of thymine by slow electrons
journal, November 2013

  • Chernyshova, I. V.; Kontros, E. J.; Markush, P. P.
  • Optics and Spectroscopy, Vol. 115, Issue 5
  • DOI: 10.1134/S0030400X13110040

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
journal, November 2010

  • Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 50
  • DOI: 10.1073/pnas.1014982107

Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics
journal, June 2017

  • Han, Yulun; Rasulev, Bakhtiyor; Kilin, Dmitri S.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 14
  • DOI: 10.1021/acs.jpclett.7b01330

Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad
journal, February 2017

  • Wiebeler, Christian; Plasser, Felix; Hedley, Gordon J.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 5
  • DOI: 10.1021/acs.jpclett.7b00089

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

Trajectory‐surface‐hopping study of Na(3 p   2 P ) +H 2  → Na(3 s   2 S )+H 2 ( v ′,  j ′, θ)
journal, August 1983

  • Blais, Normand C.; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 79, Issue 3
  • DOI: 10.1063/1.445888

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
journal, June 2014

  • Wang, Linjun; Trivedi, Dhara; Prezhdo, Oleg V.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct5003835

Analysis of ultrafast relaxation in photoexcited DNA base pairs of adenine and thymine
journal, May 2008

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

Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
journal, September 2003

Thymine relaxation after UV irradiation: the role of tautomerization and πσ* states
journal, January 2009

  • González-Vázquez, Jesús; González, Leticia; Samoylova, Elena
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 20
  • DOI: 10.1039/b815602f

Time-dependent density functional theory within the Tamm–Dancoff approximation
journal, December 1999

Intrinsic Lifetimes of the Excited State of DNA and RNA Bases
journal, November 2002

  • Kang, Hyuk; Lee, Kang Taek; Jung, Boyong
  • Journal of the American Chemical Society, Vol. 124, Issue 44
  • DOI: 10.1021/ja027627x

Time-dependent density functional theory for nonadiabatic processes
journal, May 2005

Photochemical Deactivation Process of HCFC-133a (C 2 H 2 F 3 Cl): A Nonadiabatic Dynamics Study
journal, October 2014

  • Pereira Rodrigues, Gessenildo; Ventura, Elizete; do Monte, Silmar Andrade
  • The Journal of Physical Chemistry A, Vol. 118, Issue 51
  • DOI: 10.1021/jp507681g

How does tetraphenylethylene relax from its excited states?
journal, January 2016

  • Prlj, Antonio; Došlić, Nađa; Corminboeuf, Clémence
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 17
  • DOI: 10.1039/C5CP04546K

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

Mechanism of photocatalytic water oxidation on small TiO 2 nanoparticles
journal, January 2017

  • Muuronen, Mikko; Parker, Shane M.; Berardo, Enrico
  • Chemical Science, Vol. 8, Issue 3
  • DOI: 10.1039/C6SC04378J

The Interplay between ππ*/nπ* Excited States in Gas-Phase Thymine: A Quantum Dynamical Study
journal, May 2011

  • Picconi, David; Barone, Vincenzo; Lami, Alessandro
  • ChemPhysChem, Vol. 12, Issue 10
  • DOI: 10.1002/cphc.201001080

Property-optimized Gaussian basis sets for molecular response calculations
journal, October 2010

  • Rappoport, Dmitrij; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 133, Issue 13
  • DOI: 10.1063/1.3484283

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
journal, September 2008

  • Tapavicza, Enrico; Tavernelli, Ivano; Rothlisberger, Ursula
  • The Journal of Chemical Physics, Vol. 129, Issue 12
  • DOI: 10.1063/1.2978380

On some approximations in applications of X α theory
journal, October 1979

  • Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R.
  • The Journal of Chemical Physics, Vol. 71, Issue 8
  • DOI: 10.1063/1.438728

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State †
journal, November 2009

  • Szymczak, Jaroslaw J.; Barbatti, Mario; Soo Hoo, Jason T.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 45
  • DOI: 10.1021/jp905085x

Unphysical divergences in response theory
journal, October 2016

  • Parker, Shane M.; Roy, Saswata; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 145, Issue 13
  • DOI: 10.1063/1.4963749

The role of tachysterol in vitamin D photosynthesis – a non-adiabatic molecular dynamics study
journal, January 2017

  • Cisneros, Cecilia; Thompson, Travis; Baluyot, Noel
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 8
  • DOI: 10.1039/C6CP08064B

Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study
journal, January 2015

  • Sapunar, Marin; Ponzi, Aurora; Chaiwongwattana, Sermsiri
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 29
  • DOI: 10.1039/C5CP02100F

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach
journal, February 2015

  • Zhang, Xing; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907376

On the density matrix based approach to time-dependent density functional response theory
journal, April 2001

  • Furche, Filipp
  • The Journal of Chemical Physics, Vol. 114, Issue 14
  • DOI: 10.1063/1.1353585

Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
journal, May 1980

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
journal, November 1998

  • Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J.
  • The Journal of Chemical Physics, Vol. 109, Issue 19
  • DOI: 10.1063/1.477483

Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method
journal, February 2004

  • Nangia, Shikha; Jasper, Ahren W.; Miller, Thomas F.
  • The Journal of Chemical Physics, Vol. 120, Issue 8
  • DOI: 10.1063/1.1641019

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
journal, September 2010

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

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
journal, December 2011

  • Fatehi, Shervin; Alguire, Ethan; Shao, Yihan
  • The Journal of Chemical Physics, Vol. 135, Issue 23
  • DOI: 10.1063/1.3665031

Non-adiabatic couplings by time-dependent density functional theory
journal, September 2002

Orthogonalization corrections for semiempirical methods
journal, April 2000

  • Weber, Wolfgang; Thiel, Walter
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 6
  • DOI: 10.1007/s002149900083

Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules
journal, February 1999

  • Görling, Andreas; Heinze, Habbo H.; Ruzankin, Sergey Ph.
  • The Journal of Chemical Physics, Vol. 110, Issue 6
  • DOI: 10.1063/1.477922

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

Photophysics and Deactivation Pathways of Thymine
journal, September 2008

  • Zechmann, Gunther; Barbatti, Mario
  • The Journal of Physical Chemistry A, Vol. 112, Issue 36
  • DOI: 10.1021/jp804309x

Implementation of time-dependent density functional response equations
journal, May 1999

  • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J.
  • Computer Physics Communications, Vol. 118, Issue 2-3
  • DOI: 10.1016/S0010-4655(99)00187-3

Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study
journal, December 2011

  • Yamazaki, Shohei; Taketsugu, Tetsuya
  • The Journal of Physical Chemistry A, Vol. 116, Issue 1
  • DOI: 10.1021/jp206546g

Mechanisms of Photostability in Kynurenines: A Joint Electronic-Structure and Dynamics Study
journal, August 2014

  • Tuna, Deniz; Došlić, Nađa; Mališ, Momir
  • The Journal of Physical Chemistry B, Vol. 119, Issue 6
  • DOI: 10.1021/jp501782v

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Accelerating molecular property calculations with nonorthonormal Krylov space methods
journal, May 2016

  • Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.
  • The Journal of Chemical Physics, Vol. 144, Issue 17
  • DOI: 10.1063/1.4947245

Internal conversion to the electronic ground state occurs via two distinct pathways for pyrimidine bases in aqueous solution
journal, December 2006

  • Hare, P. M.; Crespo-Hernandez, C. E.; Kohler, B.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 2
  • DOI: 10.1073/pnas.0608055104

Unravelling the Effects of Grain Boundary and Chemical Doping on Electron–Hole Recombination in CH 3 NH 3 PbI 3 Perovskite by Time-Domain Atomistic Simulation
journal, March 2016

  • Long, Run; Liu, Jin; Prezhdo, Oleg V.
  • Journal of the American Chemical Society, Vol. 138, Issue 11
  • DOI: 10.1021/jacs.6b00645

Conical Intersections in Thymine
journal, December 2006

  • Perun, Serhiy; Sobolewski, Andrzej L.; Domcke, Wolfgang
  • The Journal of Physical Chemistry A, Vol. 110, Issue 49
  • DOI: 10.1021/jp0633897

New Insights into the State Trapping of UV-Excited Thymine
journal, November 2016

Trajectory Surface Hopping within Linear Response Time-Dependent Density-Functional Theory
journal, January 2007

Bootstrap Methods: Another Look at the Jackknife
journal, January 1979

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

Ultrafast Excited-State Dynamics in Nucleic Acids
journal, April 2004

  • Crespo-Hernández, Carlos E.; Cohen, Boiko; Hare, Patrick M.
  • Chemical Reviews, Vol. 104, Issue 4
  • DOI: 10.1021/cr0206770

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics
journal, September 2009

  • Asturiol, David; Lasorne, Benjamin; Robb, Michael A.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 38
  • DOI: 10.1021/jp905303g

General definition of ring puckering coordinates
journal, March 1975

  • Cremer, D.; Pople, J. A.
  • Journal of the American Chemical Society, Vol. 97, Issue 6
  • DOI: 10.1021/ja00839a011

Quadratic Response Properties from TDDFT: Trials and Tribulations
journal, December 2017

  • Parker, Shane M.; Rappoport, Dmitrij; Furche, Filipp
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 2
  • DOI: 10.1021/acs.jctc.7b01008

Ultrafast X-ray Auger probing of photoexcited molecular dynamics
journal, June 2014

  • McFarland, B. K.; Farrell, J. P.; Miyabe, S.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms5235

First-order derivative couplings between excited states from adiabatic TDDFT response theory
journal, February 2015

  • Ou, Qi; Bellchambers, Gregory D.; Furche, Filipp
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4906941

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study
journal, March 2017

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics
journal, March 2016

  • Fazzi, Daniele; Barbatti, Mario; Thiel, Walter
  • Journal of the American Chemical Society, Vol. 138, Issue 13
  • DOI: 10.1021/jacs.5b13210

Electronic relaxation dynamics in DNA and RNA bases studied by time-resolved photoelectron spectroscopy
journal, January 2004

  • Ullrich, Susanne; Schultz, Thomas; Zgierski, Marek Z.
  • Physical Chemistry Chemical Physics, Vol. 6, Issue 10
  • DOI: 10.1039/b316324e

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

Theoretical insights into the photo-protective mechanisms of natural biological sunscreens: building blocks of eumelanin and pheomelanin
journal, January 2016

  • Marchetti, Barbara; Karsili, Tolga N. V.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 5
  • DOI: 10.1039/C5CP06767G

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

Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory
journal, March 2000

  • Furche, Filipp; Ahlrichs, Reinhart; Wachsmann, Claudia
  • Journal of the American Chemical Society, Vol. 122, Issue 8
  • DOI: 10.1021/ja991960s

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
journal, December 2012

  • Akimov, Alexey V.; Neukirch, Amanda J.; Prezhdo, Oleg V.
  • Chemical Reviews, Vol. 113, Issue 6
  • DOI: 10.1021/cr3004899

Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study
journal, April 2016

  • Schalk, Oliver; Geng, Ting; Thompson, Travis
  • The Journal of Physical Chemistry A, Vol. 120, Issue 15
  • DOI: 10.1021/acs.jpca.5b10928

Efficient molecular numerical integration schemes
journal, January 1995

  • Treutler, Oliver; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 102, Issue 1
  • DOI: 10.1063/1.469408

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
journal, March 2016

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
journal, June 2014

  • Gozem, Samer; Melaccio, Federico; Valentini, Alessio
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500154k

An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications
journal, March 2015

  • Du, Likai; Lan, Zhenggang
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 4
  • DOI: 10.1021/ct501106d
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