skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

Abstract

Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. In this work, we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, inmore » some cases, quantitatively across a range of regimes.« less

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, Merced, CA (United States)
  2. Stanford Univ., CA (United States)
Publication Date:
Research Org.:
Univ. of California, Merced, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; National Science Foundation (NSF)
OSTI Identifier:
1594838
Alternate Identifier(s):
OSTI ID: 1557887
Grant/Contract Number:  
SC0014437; ACI-1429830; ACI-1429783
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zuehlsdorff, Tim J., Montoya-Castillo, Andrés, Napoli, Joseph A., Markland, Thomas E., and Isborn, Christine M. Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches. United States: N. p., 2019. Web. doi:10.1063/1.5114818.
Zuehlsdorff, Tim J., Montoya-Castillo, Andrés, Napoli, Joseph A., Markland, Thomas E., & Isborn, Christine M. Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches. United States. doi:https://doi.org/10.1063/1.5114818
Zuehlsdorff, Tim J., Montoya-Castillo, Andrés, Napoli, Joseph A., Markland, Thomas E., and Isborn, Christine M. Mon . "Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches". United States. doi:https://doi.org/10.1063/1.5114818. https://www.osti.gov/servlets/purl/1594838.
@article{osti_1594838,
title = {Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches},
author = {Zuehlsdorff, Tim J. and Montoya-Castillo, Andrés and Napoli, Joseph A. and Markland, Thomas E. and Isborn, Christine M.},
abstractNote = {Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. In this work, we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes.},
doi = {10.1063/1.5114818},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Going beyond the vertical approximation with time-dependent density functional theory: Going beyond the vertical approximation with TD-DFT
journal, April 2016

  • Santoro, Fabrizio; Jacquemin, Denis
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 5
  • DOI: 10.1002/wcms.1260

Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water
journal, March 2010

  • Bakker, H. J.; Skinner, J. L.
  • Chemical Reviews, Vol. 110, Issue 3
  • DOI: 10.1021/cr9001879

Generating Efficient Quantum Chemistry Codes for Novel Architectures
journal, November 2012

  • Titov, Alexey V.; Ufimtsev, Ivan S.; Luehr, Nathan
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300321a

The Morse oscillator in position space, momentum space, and phase space
journal, April 1988

  • Dahl, Jens Peder; Springborg, Michael
  • The Journal of Chemical Physics, Vol. 88, Issue 7
  • DOI: 10.1063/1.453761

Coherence Spectroscopy in the Condensed Phase: Insights into Molecular Structure, Environment, and Interactions
journal, October 2017


Quantum-Classical Calculation of the Absorption and Emission Spectral Shapes of Oligothiophenes at Low and Room Temperature by First-Principle Calculations
journal, August 2014

  • Improta, Roberto; Ferrer, Francisco J. Avila; Stendardo, Emiliano
  • ChemPhysChem, Vol. 15, Issue 15
  • DOI: 10.1002/cphc.201402323

Modeling absorption spectra of molecules in solution
journal, September 2018

  • Zuehlsdorff, Tim J.; Isborn, Christine M.
  • International Journal of Quantum Chemistry, Vol. 119, Issue 1
  • DOI: 10.1002/qua.25719

Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle
journal, February 1977


The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase
journal, September 2014

  • Avila Ferrer, Francisco J.; Davari, Mehdi D.; Morozov, Dmitry
  • ChemPhysChem, Vol. 15, Issue 15
  • DOI: 10.1002/cphc.201402485

Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models
journal, November 2015

  • Cerezo, Javier; Avila Ferrer, Francisco J.; Prampolini, Giacomo
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 12
  • DOI: 10.1021/acs.jctc.5b00870

Coherent Two-Dimensional Optical Spectroscopy
journal, April 2008


Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution
journal, April 2015

  • Ge, Xiaochuan; Timrov, Iurii; Binnie, Simon
  • The Journal of Physical Chemistry A, Vol. 119, Issue 16
  • DOI: 10.1021/acs.jpca.5b01272

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?
journal, September 2017

  • Andreussi, Oliviero; Prandi, Ingrid G.; Campetella, Marco
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 10
  • DOI: 10.1021/acs.jctc.7b00777

i-PI 2.0: A universal force engine for advanced molecular simulations
journal, March 2019


General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra
journal, March 2010

  • Bloino, Julien; Biczysko, Malgorzata; Santoro, Fabrizio
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 4
  • DOI: 10.1021/ct9006772

T WO -D IMENSIONAL F EMTOSECOND S PECTROSCOPY
journal, October 2003


Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

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

Efficient calculation of Franck-Condon factors and vibronic couplings in polyatomics
journal, January 2001

  • Toniolo, A.; Persico, M.
  • Journal of Computational Chemistry, Vol. 22, Issue 9
  • DOI: 10.1002/jcc.1057

Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach
journal, January 2011

  • Ferrer, Francisco José Avila; Improta, Roberto; Santoro, Fabrizio
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 38
  • DOI: 10.1039/c1cp22115a

Calculation of Franck–Condon factors including anharmonicity: Simulation of the C2H4+X̃B3u2←C2H4X̃Ag1 band in the photoelectron spectrum of ethylene
journal, May 2005

  • Luis, Josep M.; Torrent-Sucarrat, Miquel; Solà, Miquel
  • The Journal of Chemical Physics, Vol. 122, Issue 18
  • DOI: 10.1063/1.1896362

Exact evaluation of two-dimensional Franck—Condon integrals under the Duschinsky mixing effect
journal, February 1990


i-PI: A Python interface for ab initio path integral molecular dynamics simulations
journal, March 2014

  • Ceriotti, Michele; More, Joshua; Manolopoulos, David E.
  • Computer Physics Communications, Vol. 185, Issue 3
  • DOI: 10.1016/j.cpc.2013.10.027

Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex
journal, February 2012

  • Shim, Sangwoo; Rebentrost, Patrick; Valleau, Stéphanie
  • Biophysical Journal, Vol. 102, Issue 3
  • DOI: 10.1016/j.bpj.2011.12.021

On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations
journal, December 2012

  • Valleau, Stéphanie; Eisfeld, Alexander; Aspuru-Guzik, Alán
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4769079

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


Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
journal, September 2018

  • Loco, Daniele; Cupellini, Lorenzo
  • International Journal of Quantum Chemistry, Vol. 119, Issue 1
  • DOI: 10.1002/qua.25726

Fluorescence and absorption of large anharmonic molecules - spectroscopy without eigenstates
journal, March 1985


Coherent multi-dimensional spectroscopy: Experimental considerations, direct comparisons and new capabilities
journal, September 2017


Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime
journal, September 2017

  • Kowalewski, Markus; Fingerhut, Benjamin P.; Dorfman, Konstantin E.
  • Chemical Reviews, Vol. 117, Issue 19
  • DOI: 10.1021/acs.chemrev.7b00081

On the theoretical prediction of fluorescence rates from first principles using the path integral approach
journal, January 2018

  • de Souza, Bernardo; Neese, Frank; Izsák, Róbert
  • The Journal of Chemical Physics, Vol. 148, Issue 3
  • DOI: 10.1063/1.5010895

Distribution functions in physics: Fundamentals
journal, April 1984


An efficient approach for the calculation of Franck–Condon integrals of large molecules
journal, June 2005

  • Dierksen, Marc; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 122, Issue 24
  • DOI: 10.1063/1.1924389

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra
journal, January 2012

  • Avila Ferrer, Francisco José; Santoro, Fabrizio
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 39
  • DOI: 10.1039/c2cp41169e

Quantum Mechanical Continuum Solvation Models
journal, August 2005

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

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

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


A many‐body approach to the vibrational structure in molecular electronic spectra. I. Theory
journal, January 1976

  • Cederbaum, L. S.; Domcke, W.
  • The Journal of Chemical Physics, Vol. 64, Issue 2
  • DOI: 10.1063/1.432250

A Theory of Intensity Distribution in Band Systems
journal, December 1926


Coherent Multidimensional Vibrational Spectroscopy of Biomolecules: Concepts, Simulations, and Challenges
journal, May 2009

  • Zhuang, Wei; Hayashi, Tomoyuki; Mukamel, Shaul
  • Angewandte Chemie International Edition, Vol. 48, Issue 21
  • DOI: 10.1002/anie.200802644

On the polyatomic franck-condon factors
journal, May 1990


Recursion relations for multi-dimensional Franck-Condon overlap integrals
journal, September 1994


Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
journal, November 2016

  • Provorse, Makenzie R.; Peev, Thomas; Xiong, Chou
  • The Journal of Physical Chemistry B, Vol. 120, Issue 47
  • DOI: 10.1021/acs.jpcb.6b09176

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

The 2D IR Responses of Amide and Carbonyl Modes in Water Cannot Be Described by Gaussian Frequency Fluctuations
journal, August 2007

  • Kim, Yung Sam; Hochstrasser, Robin M.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 33
  • DOI: 10.1021/jp074267x

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach
journal, January 2018

  • Loco, Daniele; Jurinovich, Sandro; Cupellini, Lorenzo
  • Photochemical & Photobiological Sciences, Vol. 17, Issue 5
  • DOI: 10.1039/c8pp00033f

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models
journal, March 2005

  • Cammi, R.; Corni, S.; Mennucci, B.
  • The Journal of Chemical Physics, Vol. 122, Issue 10
  • DOI: 10.1063/1.1867373

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

Modeling absorption and fluorescence solvatochromism with QM/Classical approaches
journal, February 2015

  • Mennucci, Benedetta
  • International Journal of Quantum Chemistry, Vol. 115, Issue 18
  • DOI: 10.1002/qua.24889

Quantum and classical relaxation rates from classical simulations
journal, June 1994

  • Bader, Joel S.; Berne, B. J.
  • The Journal of Chemical Physics, Vol. 100, Issue 11
  • DOI: 10.1063/1.466780

Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
journal, January 2018

  • Zuehlsdorff, T. J.; Isborn, C. M.
  • The Journal of Chemical Physics, Vol. 148, Issue 2
  • DOI: 10.1063/1.5006043

Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
journal, August 2004

  • Craig, Ian R.; Manolopoulos, David E.
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1777575

Influence of Site-Dependent Pigment–Protein Interactions on Excitation Energy Transfer in Photosynthetic Light Harvesting
journal, April 2013

  • Rivera, Eva; Montemayor, Daniel; Masia, Marco
  • The Journal of Physical Chemistry B, Vol. 117, Issue 18
  • DOI: 10.1021/jp4011586

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

Vibrational structure of electronic transitions in conjugated molecules
journal, November 1972


Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins
journal, July 2015

  • Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie
  • The Journal of Physical Chemistry B, Vol. 119, Issue 31
  • DOI: 10.1021/acs.jpcb.5b03654

Three-point frequency fluctuation correlation functions of the OH stretch in liquid water
journal, March 2008

  • Garrett-Roe, Sean; Hamm, Peter
  • The Journal of Chemical Physics, Vol. 128, Issue 10
  • DOI: 10.1063/1.2883660

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

Quantum Dynamics and Vibrational Relaxation
journal, November 1999

  • Egorov, S. A.; Everitt, K. F.; Skinner, J. L.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 47
  • DOI: 10.1021/jp9919314

Derivation and efficient implementation of a recursion formula to calculate harmonic Franck-Condon factors for polyatomic molecules
journal, January 2003

  • Hazra, Anirban; Nooijen, Marcel
  • International Journal of Quantum Chemistry, Vol. 95, Issue 4-5
  • DOI: 10.1002/qua.10723

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent
journal, April 2017

  • Milanese, Joel M.; Provorse, Makenzie R.; Alameda, Enrique
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 5
  • DOI: 10.1021/acs.jctc.7b00159

Nuclear Motions Associated with Electron Transitions in Diatomic Molecules
journal, December 1928


Perspective: Polarizable continuum models for quantum-mechanical descriptions
journal, April 2016

  • Lipparini, Filippo; Mennucci, Benedetta
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947236

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water
journal, July 2018

  • Zuehlsdorff, Tim J.; Napoli, Joseph A.; Milanese, Joel M.
  • The Journal of Chemical Physics, Vol. 149, Issue 2
  • DOI: 10.1063/1.5025517

Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
journal, July 2016

  • Bloino, Julien; Baiardi, Alberto; Biczysko, Malgorzata
  • International Journal of Quantum Chemistry, Vol. 116, Issue 21
  • DOI: 10.1002/qua.25188

On the calculation of polyatomic Franck–Condon factors: Application to the 1 A 1 g 1 B 2 u absorption band of benzene
journal, February 1979

  • Faulkner, Thomas R.; Richardson, F. S.
  • The Journal of Chemical Physics, Vol. 70, Issue 3
  • DOI: 10.1063/1.437601

Delocalized excitons in natural light-harvesting complexes
journal, August 2018


Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
journal, February 2007

  • Santoro, Fabrizio; Improta, Roberto; Lami, Alessandro
  • The Journal of Chemical Physics, Vol. 126, Issue 8
  • DOI: 10.1063/1.2437197

A molecular theory of the line shape: Inhomogeneous and homogeneous electronic spectra of dilute chromophores in nonpolar fluids
journal, September 1993

  • Saven, J. G.; Skinner, J. L.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466092

Multidimensional Franck–Condon integrals and Duschinsky mixing effects
journal, August 1986

  • Kupka, H.; Cribb, P. H.
  • The Journal of Chemical Physics, Vol. 85, Issue 3
  • DOI: 10.1063/1.451216

Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes
journal, September 2004

  • Ramı́rez, Rafael; López-Ciudad, Telesforo; Kumar P., Padma
  • The Journal of Chemical Physics, Vol. 121, Issue 9
  • DOI: 10.1063/1.1774986

Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics
journal, August 1999

  • Cramer, Christopher J.; Truhlar, Donald G.
  • Chemical Reviews, Vol. 99, Issue 8
  • DOI: 10.1021/cr960149m

Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
journal, August 2014

  • Marenich, Aleksandr V.; Cramer, Christopher J.; Truhlar, Donald G.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 3
  • DOI: 10.1021/jp506293w

Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes
journal, April 2005

  • Lawrence, C. P.; Skinner, J. L.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 19
  • DOI: 10.1073/pnas.0408813102

M ULTIDIMENSIONAL F EMTOSECOND C ORRELATION S PECTROSCOPIES OF E LECTRONIC AND V IBRATIONAL E XCITATIONS
journal, October 2000


Solvent Effects on Electronic Excitations of an Organic Chromophore
journal, March 2016

  • Zuehlsdorff, T. J.; Haynes, P. D.; Hanke, F.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 4
  • DOI: 10.1021/acs.jctc.5b01014

Absorption and Fluorescence Lineshape Theory for Polynomial Potentials
journal, November 2016

  • Anda, André; De Vico, Luca; Hansen, Thorsten
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00997

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
journal, March 2017

  • Zuehlsdorff, T. J.; Haynes, P. D.; Payne, M. C.
  • The Journal of Chemical Physics, Vol. 146, Issue 12
  • DOI: 10.1063/1.4979196

Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules
journal, August 2010

  • Niu, Yingli; Peng, Qian; Deng, Chunmei
  • The Journal of Physical Chemistry A, Vol. 114, Issue 30
  • DOI: 10.1021/jp101568f

Study of an F center in molten KCl
journal, January 1984

  • Parrinello, M.; Rahman, A.
  • The Journal of Chemical Physics, Vol. 80, Issue 2
  • DOI: 10.1063/1.446740

A New Expression for Multidimensional Franck–Condon Integrals
journal, April 1999

  • Islampour, R.; Dehestani, M.; Lin, S. H.
  • Journal of Molecular Spectroscopy, Vol. 194, Issue 2
  • DOI: 10.1006/jmsp.1998.7783

Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy
journal, June 2018

  • Jung, Kenneth A.; Videla, Pablo E.; Batista, Victor S.
  • The Journal of Chemical Physics, Vol. 148, Issue 24
  • DOI: 10.1063/1.5036768

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects
journal, August 2013

  • Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct400450k

Non-Gaussian statistics of amide I mode frequency fluctuation of N -methylacetamide in methanol solution: Linear and nonlinear vibrational spectra
journal, January 2004

  • Kwac, Kijeong; Lee, Hochan; Cho, Minhaeng
  • The Journal of Chemical Physics, Vol. 120, Issue 3
  • DOI: 10.1063/1.1633549

Evaluation of Quantum Correlation Functions from Classical Data
journal, August 2002

  • Kim, Hyojoon; Rossky, Peter J.
  • The Journal of Physical Chemistry B, Vol. 106, Issue 33
  • DOI: 10.1021/jp020669n

Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions
journal, May 2016


Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors
journal, December 2007

  • Jankowiak, H. -C.; Stuber, J. L.; Berger, R.
  • The Journal of Chemical Physics, Vol. 127, Issue 23
  • DOI: 10.1063/1.2805398

Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation
journal, October 2003

  • Shi, Qiang; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 107, Issue 43
  • DOI: 10.1021/jp0304982

    Works referencing / citing this record:

    Evaluation of Molecular Polarizability and of Intensity Carrying Modes Contributions in Circular Dichroism Spectroscopies
    journal, November 2019

    • Zanchi, Chiara; Longhi, Giovanna; Abbate, Sergio
    • Applied Sciences, Vol. 9, Issue 21
    • DOI: 10.3390/app9214691