Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

Bjorgaard, Josiah August; Velizhanin, Kirill A.; Tretiak, Sergei

doi:10.1063/1.4946009

Title: Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

Abstract

The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

Authors:

^[1];

^[2]; Tretiak, Sergei ^[3]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division. Center for Nonlinear Studies
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division
Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division. Center for Nonlinear Studies. Center for Integrated Nanotechnologies

Publication Date:: Fri Apr 15 00:00:00 EDT 2016

Research Org.:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE Laboratory Directed Research and Development (LDRD) Program

OSTI Identifier:: 1338760

Report Number(s):: LA-UR-16-20658
Journal ID: ISSN 0021-9606

Grant/Contract Number:: AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 144; Journal Issue: 15; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; solvation; excited state; state specific; nonequilibrium; solvents; carrier density; ground states; molecular dynamics

Citation Formats


                    Bjorgaard, Josiah August, Velizhanin, Kirill A., and Tretiak, Sergei. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4946009.

Copy to clipboard


                    Bjorgaard, Josiah August, Velizhanin, Kirill A., & Tretiak, Sergei. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.  United States.  https://doi.org/10.1063/1.4946009

Copy to clipboard


                    Bjorgaard, Josiah August, Velizhanin, Kirill A., and Tretiak, Sergei. Fri .  
"Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states".  United States.  https://doi.org/10.1063/1.4946009.  https://www.osti.gov/servlets/purl/1338760.

Copy to clipboard


                    
@article{osti_1338760,

  title        = {Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states},

  author       = {Bjorgaard, Josiah August and Velizhanin, Kirill A. and Tretiak, Sergei},

  abstractNote = {The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this paper, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Finally, molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.},

  doi          = {10.1063/1.4946009},

  journal      = {Journal of Chemical Physics},

  number       = 15,

  volume       = 144,

  place        = {United States},

  year         = {Fri Apr 15 00:00:00 EDT 2016},

  month        = {Fri Apr 15 00:00:00 EDT 2016}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1063/1.4946009

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 6 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Theory of the time development of the stokes shift in polar media
journal, January 1984

Bagchi, Biman; Oxtoby, David W.; Fleming, Graham R.
Chemical Physics, Vol. 86, Issue 3
DOI: 10.1016/0301-0104(84)80014-2

Nonequilibrium solvation dynamics in solution reactions
journal, March 1983

van der Zwan, G.; Hynes, James T.
The Journal of Chemical Physics, Vol. 78, Issue 6
DOI: 10.1063/1.445094

Time-dependent fluorescence solvent shifts, dielectric friction, and nonequilibrium solvation in polar solvents
journal, September 1985

Van der Zwan, G.; Hynes, James T.
The Journal of Physical Chemistry, Vol. 89, Issue 20
DOI: 10.1021/j100266a008

Molecular theory of solvation and dielectric response in polar fluids
journal, July 1987

Loring, Roger F.; Mukamel, Shaul
The Journal of Chemical Physics, Vol. 87, Issue 2
DOI: 10.1063/1.453311

Time-resolved studies of solvation in polar media
journal, March 1988

Simon, John D.
Accounts of Chemical Research, Vol. 21, Issue 3
DOI: 10.1021/ar00147a006

Multivariate diffusion models of dielectric friction and TICT transitions
journal, December 1989

Moro, G. J.; Nordio, P. L.; Polimeno, A.
Molecular Physics, Vol. 68, Issue 5
DOI: 10.1080/00268978900102791

Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data
journal, April 1997

Hsu, Chao-Ping; Song, Xueyu; Marcus, R. A.
The Journal of Physical Chemistry B, Vol. 101, Issue 14
DOI: 10.1021/jp9630885

A time-dependent polarizable continuum model: Theory and application
journal, April 2005

Caricato, Marco; Ingrosso, Francesca; Mennucci, Benedetta
The Journal of Chemical Physics, Vol. 122, Issue 15
DOI: 10.1063/1.1879952

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
journal, March 2006

Caricato, Marco; Mennucci, Benedetta; Tomasi, Jacopo
The Journal of Chemical Physics, Vol. 124, Issue 12
DOI: 10.1063/1.2183309

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method
journal, July 2012

Caricato, Marco
Journal of Chemical Theory and Computation, Vol. 8, Issue 12
DOI: 10.1021/ct300382a

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
journal, February 2015

Mennucci, Benedetta; Scalmani, Giovanni; Jacquemin, Denis
Journal of Chemical Theory and Computation, Vol. 11, Issue 3
DOI: 10.1021/acs.jctc.5b00108

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent
journal, July 2015

Bjorgaard, J. A.; Nelson, T.; Kalinin, K.
Chemical Physics Letters, Vol. 631-632
DOI: 10.1016/j.cplett.2015.04.030

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
journal, January 2015

Bjorgaard, J. A.; Kuzmenko, V.; Velizhanin, K. A.
The Journal of Chemical Physics, Vol. 142, Issue 4
DOI: 10.1063/1.4905828

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients
journal, August 2015

Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.
The Journal of Chemical Physics, Vol. 143, Issue 5
DOI: 10.1063/1.4927167

Time-dependent non-equilibrium dielectric response in QM/continuum approaches
journal, January 2015

Ding, Feizhi; Lingerfelt, David B.; Mennucci, Benedetta
The Journal of Chemical Physics, Vol. 142, Issue 3
DOI: 10.1063/1.4906083

Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

Perdew, John P.
Density functional theory and its application to materials, AIP Conference Proceedings
DOI: 10.1063/1.1390175

CEO/semiempirical calculations of UV–visible spectra in conjugated molecules
journal, December 2000

Tretiak, S.; Saxena, A.; Martin, R. L.
Chemical Physics Letters, Vol. 331, Issue 5-6
DOI: 10.1016/S0009-2614(00)01009-5

Excited state molecular dynamics simulations of nonlinear push–pull chromophores
journal, January 2003

Moran, Andrew M.; Myers Kelley, Anne; Tretiak, Sergei
Chemical Physics Letters, Vol. 367, Issue 3-4
DOI: 10.1016/S0009-2614(02)01583-X

Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base
journal, May 1999

Tsiper, E. V.; Chernyak, V.; Tretiak, S.
The Journal of Chemical Physics, Vol. 110, Issue 17
DOI: 10.1063/1.478743

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

Microscopic calculations of solvent effects on absorption spectra of conjugated molecules
journal, June 1991

Luzhkov, V.; Warshel, A.
Journal of the American Chemical Society, Vol. 113, Issue 12
DOI: 10.1021/ja00012a018

Polarizable continuum model: Polarizable continuum model
journal, January 2012

Mennucci, Benedetta
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 3
DOI: 10.1002/wcms.1086

Dynamics of Solvation and Charge Transfer Reactions in Dipolar Liquids
journal, October 1989

Bagchi, B.
Annual Review of Physical Chemistry, Vol. 40, Issue 1
DOI: 10.1146/annurev.pc.40.100189.000555

Classical solvent dynamics and electron transfer. 1. Continuum theory
journal, September 1983

Calef, Daniel F.; Wolynes, Peter G.
The Journal of Physical Chemistry, Vol. 87, Issue 18
DOI: 10.1021/j100241a008

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I
journal, May 1956

Marcus, R. A.
The Journal of Chemical Physics, Vol. 24, Issue 5
DOI: 10.1063/1.1742724

Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at theSCF level with application to the case of the frequency-dependent linear electric response function
journal, February 1995

Cammi, R.; Tomasi, J.
International Journal of Quantum Chemistry, Vol. 56, Issue S29
DOI: 10.1002/qua.560560850

Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation
journal, May 1999

Christiansen, Ove; Mikkelsen, Kurt V.
The Journal of Chemical Physics, Vol. 110, Issue 17
DOI: 10.1063/1.478745

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni
The Journal of Chemical Physics, Vol. 125, Issue 5
DOI: 10.1063/1.2222364

Excited State Electron and Proton Transfers
journal, October 1986

Kosower, E. M.; Huppert, D.
Annual Review of Physical Chemistry, Vol. 37, Issue 1
DOI: 10.1146/annurev.pc.37.100186.001015

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents
journal, November 2003

Ingrosso, Francesca; Mennucci, Benedetta; Tomasi, Jacopo
Journal of Molecular Liquids, Vol. 108, Issue 1-3
DOI: 10.1016/S0167-7322(03)00172-7

Solvation structure and the time‐resolved Stokes shift in non‐Debye solvents
journal, July 1990

Fried, Laurence E.; Mukamel, Shaul
The Journal of Chemical Physics, Vol. 93, Issue 2
DOI: 10.1063/1.459119

Polar Solvent Dynamics and Electron-Transfer Reactions
journal, March 1989

Maroncelli, M.; Macinnis, J.; Fleming, G. R.
Science, Vol. 243, Issue 4899
DOI: 10.1126/science.243.4899.1674

Quantum Mechanical Continuum Solvation Models
journal, August 2005

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

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
journal, December 2014

Corni, Stefano; Pipolo, Silvio; Cammi, Roberto
The Journal of Physical Chemistry A, Vol. 119, Issue 21
DOI: 10.1021/jp5106828

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
journal, January 1996

Becke, Axel D.
The Journal of Chemical Physics, Vol. 104, Issue 3
DOI: 10.1063/1.470829

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
journal, March 1998

Barone, Vincenzo; Cossi, Maurizio
The Journal of Physical Chemistry A, Vol. 102, Issue 11
DOI: 10.1021/jp9716997

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993

Klamt, A.; Schüürmann, G.
J. Chem. Soc., Perkin Trans. 2, Issue 5
DOI: 10.1039/P29930000799

Resonant nonlinear polarizabilities in the time-dependent density functional theory
journal, November 2003

Tretiak, S.; Chernyak, V.
The Journal of Chemical Physics, Vol. 119, Issue 17
DOI: 10.1063/1.1614240

Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes
journal, October 1994

Mukamel, S.; Takahashi, A.; Wang, H. X.
Science, Vol. 266, Issue 5183
DOI: 10.1126/science.266.5183.250

Localized Electronic Excitations in Phenylacetylene Dendrimers
journal, April 1998

Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul
The Journal of Physical Chemistry B, Vol. 102, Issue 18
DOI: 10.1021/jp980745f

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

Conformational Dynamics of Photoexcited Conjugated Molecules
journal, August 2002

Tretiak, S.; Saxena, A.; Martin, R. L.
Physical Review Letters, Vol. 89, Issue 9
DOI: 10.1103/PhysRevLett.89.097402

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

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

A variational formulation of the polarizable continuum model
journal, July 2010

Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta
The Journal of Chemical Physics, Vol. 133, Issue 1
DOI: 10.1063/1.3454683

Works referencing / citing this record:

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
journal, November 2019

Smith, Brendan; Akimov, Alexey V.
Journal of Physics: Condensed Matter, Vol. 32, Issue 7
DOI: 10.1088/1361-648x/ab5246

Similar Records in DOE PAGES and OSTI.GOV collections:

Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

Journal Article Bjorgaard, J. A., E-mail: jbjorgaard@lanl.gov ; Velizhanin, K. A. ; Tretiak, S., E-mail: serg@lanl.gov - Journal of Chemical Physics

The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium duemore » to photoexcitation and emission.« less
https://doi.org/10.1063/1.4946009
Real-Time Time-Dependent Nuclear–Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation

Journal Article Zhao, Luning ; Tao, Zhen ; Pavošević, Fabijan ; ... - Journal of Physical Chemistry Letters

The quantum mechanical treatment of both electrons and nuclei is crucial in nona- diabatic dynamical processes such as proton-coupled electron transfer. The nuclear electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born-Oppenheimer approximation. To enable the study of nonequilibrium properties, we derive and implement a real-time NEO (RT-NEO) approach based on time-dependent Hatree-Fock or density functional theory, in which both the electronic and nuclear degrees of freedom are propagated in a time-dependent variational framework. Nuclear and electronic spectral features can be resolved from the time-dependent dipole moment computed using the RT-NEO method. Themore »« less
https://doi.org/10.1021/acs.jpclett.0c00701

Full Text Available
Non-adiabatic Excited State Molecule Dynamics Modeling of Photochemistry and Photophysics of Materials

Technical Report Nelson, Tammie Renee ; Tretiak, Sergei

Understanding and controlling excited state dynamics lies at the heart of all our efforts to design photoactive materials with desired functionality. This tailor-design approach has become the standard for many technological applications (e.g., solar energy harvesting) including the design of organic conjugated electronic materials with applications in photovoltaic and light-emitting devices. Over the years, our team has developed efficient LANL-based codes to model the relevant photophysical processes following photoexcitation (spatial energy transfer, excitation localization/delocalization, and/or charge separation). The developed approach allows the non-radiative relaxation to be followed on up to ~10 ps timescales for large realistic molecules (hundreds of atomsmore »« less
https://doi.org/10.2172/1338786

Full Text Available
Moving solvated electrons with light: Nonadiabatic mixed quantum/classical molecular dynamics simulations of the relocalization of photoexcited solvated electrons in tetrahydrofuran (THF)

Journal Article Bedard-Hearn, Michael J ; Larsen, Ross E ; Schwartz, Benjamin J - Journal of Chemical Physics

Motivated by recent ultrafast spectroscopic experiments [Martini et al., Science 293, 462 (2001)], which suggest that photoexcited solvated electrons in tetrahydrofuran (THF) can relocalize (that is, return to equilibrium in solvent cavities far from where they started), we performed a series of nonequilibrium, nonadiabatic, mixed quantum/classical molecular dynamics simulations that mimic one-photon excitation of the THF-solvated electron. We find that as photoexcited THF-solvated electrons relax to their ground states either by continuous mixing from the excited state or via nonadiabatic transitions, {approx}30% of them relocalize into cavities that can be over 1 nm away from where they originated, in closemore »« less
https://doi.org/10.1063/1.2358131
Time-resolved infrared absorption studies of the solvent-dependent vibrational relaxation dynamics of chlorine dioxide

Journal Article Bolinger, Joshua C ; Bixby, Teresa J ; Reid, Philip J - Journal of Chemical Physics

We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H{sub 2}O, D{sub 2}O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120{+-}50 fs. The experimentally determined optical-density evolution is compared with theoretical models of OClO vibrational relaxation derived from collisional models as well as classical molecular-dynamics (MD) studies. The vibrational relaxation rates in D{sub 2}O are reduced by a factor of 3 relative to H{sub 2}O consistent with the predictions of MD. This differencemore »« less
https://doi.org/10.1063/1.2000234

Similar Records

Title: Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

Abstract

Citation Formats

Theory of the time development of the stokes shift in polar media journal, January 1984

Nonequilibrium solvation dynamics in solution reactions journal, March 1983

Time-dependent fluorescence solvent shifts, dielectric friction, and nonequilibrium solvation in polar solvents journal, September 1985

Molecular theory of solvation and dielectric response in polar fluids journal, July 1987

Time-resolved studies of solvation in polar media journal, March 1988

Multivariate diffusion models of dielectric friction and TICT transitions journal, December 1989

Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data journal, April 1997

A time-dependent polarizable continuum model: Theory and application journal, April 2005

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory journal, March 2006

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method journal, July 2012

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model journal, February 2015

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent journal, July 2015

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations journal, January 2015

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients journal, August 2015

Time-dependent non-equilibrium dielectric response in QM/continuum approaches journal, January 2015

Jacob’s ladder of density functional approximations for the exchange-correlation energy conference, January 2001

CEO/semiempirical calculations of UV–visible spectra in conjugated molecules journal, December 2000

Excited state molecular dynamics simulations of nonlinear push–pull chromophores journal, January 2003

Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base journal, May 1999

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

Microscopic calculations of solvent effects on absorption spectra of conjugated molecules journal, June 1991

Polarizable continuum model: Polarizable continuum model journal, January 2012

Dynamics of Solvation and Charge Transfer Reactions in Dipolar Liquids journal, October 1989

Classical solvent dynamics and electron transfer. 1. Continuum theory journal, September 1983

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I journal, May 1956

Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at theSCF level with application to the case of the frequency-dependent linear electric response function journal, February 1995

Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation journal, May 1999

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution journal, August 2006

Excited State Electron and Proton Transfers journal, October 1986

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents journal, November 2003

Solvation structure and the time‐resolved Stokes shift in non‐Debye solvents journal, July 1990

Polar Solvent Dynamics and Electron-Transfer Reactions journal, March 1989

Quantum Mechanical Continuum Solvation Models journal, August 2005

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT journal, December 2014

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing journal, January 1996

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model journal, March 1998

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient journal, January 1993

Resonant nonlinear polarizabilities in the time-dependent density functional theory journal, November 2003

Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes journal, October 1994

Localized Electronic Excitations in Phenylacetylene Dendrimers journal, April 1998

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

Conformational Dynamics of Photoexcited Conjugated Molecules journal, August 2002

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

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

A variational formulation of the polarizable continuum model journal, July 2010

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications journal, November 2019

Theory of the time development of the stokes shift in polar media
journal, January 1984

Nonequilibrium solvation dynamics in solution reactions
journal, March 1983

Time-dependent fluorescence solvent shifts, dielectric friction, and nonequilibrium solvation in polar solvents
journal, September 1985

Molecular theory of solvation and dielectric response in polar fluids
journal, July 1987

Time-resolved studies of solvation in polar media
journal, March 1988

Multivariate diffusion models of dielectric friction and TICT transitions
journal, December 1989

Time-Dependent Stokes Shift and Its Calculation from Solvent Dielectric Dispersion Data
journal, April 1997

A time-dependent polarizable continuum model: Theory and application
journal, April 2005

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory
journal, March 2006

Exploring Potential Energy Surfaces of Electronic Excited States in Solution with the EOM-CCSD-PCM Method
journal, July 2012

Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
journal, February 2015

Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent
journal, July 2015

Solvent effects in time-dependent self-consistent field methods. I. Optical response calculations
journal, January 2015

Solvent effects in time-dependent self-consistent field methods. II. Variational formulations and analytical gradients
journal, August 2015

Time-dependent non-equilibrium dielectric response in QM/continuum approaches
journal, January 2015

Jacob’s ladder of density functional approximations for the exchange-correlation energy
conference, January 2001

CEO/semiempirical calculations of UV–visible spectra in conjugated molecules
journal, December 2000

Excited state molecular dynamics simulations of nonlinear push–pull chromophores
journal, January 2003

Density-matrix-spectroscopic algorithm for excited-state adiabatic surfaces and molecular dynamics of a protonated Schiff base
journal, May 1999

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

Microscopic calculations of solvent effects on absorption spectra of conjugated molecules
journal, June 1991

Polarizable continuum model: Polarizable continuum model
journal, January 2012

Dynamics of Solvation and Charge Transfer Reactions in Dipolar Liquids
journal, October 1989

Classical solvent dynamics and electron transfer. 1. Continuum theory
journal, September 1983

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I
journal, May 1956

Nonequilibrium solvation theory for the polarizable continuum model: A new formulation at theSCF level with application to the case of the frequency-dependent linear electric response function
journal, February 1995

Coupled cluster response theory for solvated molecules in equilibrium and nonequilibrium solvation
journal, May 1999

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

Excited State Electron and Proton Transfers
journal, October 1986

Quantum mechanical calculations coupled with a dynamical continuum model for the description of dielectric relaxation: Time dependent Stokes shift of coumarin C153 in polar solvents
journal, November 2003

Solvation structure and the time‐resolved Stokes shift in non‐Debye solvents
journal, July 1990

Polar Solvent Dynamics and Electron-Transfer Reactions
journal, March 1989

Quantum Mechanical Continuum Solvation Models
journal, August 2005

Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
journal, December 2014

Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
journal, January 1996

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
journal, March 1998

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993

Resonant nonlinear polarizabilities in the time-dependent density functional theory
journal, November 2003

Electronic Coherence and Nonlinear Susceptibilities of Conjugated Polyenes
journal, October 1994

Localized Electronic Excitations in Phenylacetylene Dendrimers
journal, April 1998

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

Conformational Dynamics of Photoexcited Conjugated Molecules
journal, August 2002

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

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

A variational formulation of the polarizable continuum model
journal, July 2010

Modeling nonadiabatic dynamics in condensed matter materials: some recent advances and applications
journal, November 2019