The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy

Lu, Shao-Yu; Zuehlsdorff, Tim J.; Hong, Hanbo; Aguirre, Vincent P.; Isborn, Christine M.; Shi, Liang

doi:10.1021/acs.jpcb.1c05914

The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy

Journal Article · 02 November 2021 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.1c05914· OSTI ID:1977976

Lu, Shao-Yu ^[1]; Zuehlsdorff, Tim J. ^[2]; Hong, Hanbo ^[3]; Aguirre, Vincent P. ^[3]; ^[3]; ^[3]

Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, United States; OSTI
Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, United States
Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, United States

Not provided.

Research Organization:: Univ. of California, Merced, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019053

OSTI ID:: 1977976

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Issue: 44 Vol. 125; ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (107)

The Gas-Phase Absorption Spectrum of a Neutral GFP Model Chromophore Lammich, L.; Petersen, M. Åxman; Nielsen, M. Brøndsted Biophysical Journal, Vol. 92, Issue 1 https://doi.org/10.1529/biophysj.106.093674	journal	January 2007
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O -Methyltransferase Kulik, Heather J.; Zhang, Jianyu; Klinman, Judith P. The Journal of Physical Chemistry B, Vol. 120, Issue 44 https://doi.org/10.1021/acs.jpcb.6b07814	journal	October 2016
The primary photoreaction of photoactive yellow protein (PYP): anisotropy changes and excitation wavelength dependence Gensch, T.; Gradinaru, C. C.; van Stokkum, I. H. M. Chemical Physics Letters, Vol. 356, Issue 3-4 https://doi.org/10.1016/S0009-2614(02)00344-5	journal	April 2002
Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions Zuehlsdorff, Tim J.; Hong, Hanbo; Shi, Liang The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0013739	journal	July 2020
Systematic Quantum Mechanical Region Determination in QM/MM Simulation Karelina, Maria; Kulik, Heather J. Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01049	journal	January 2017
Quantum Coherence Enabled Determination of the Energy Landscape in Light-Harvesting Complex II Calhoun, Tessa R.; Ginsberg, Naomi S.; Schlau-Cohen, Gabriela S. The Journal of Physical Chemistry B, Vol. 113, Issue 51 https://doi.org/10.1021/jp908300c	journal	December 2009
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red Zuehlsdorff, T. J.; Haynes, P. D.; Payne, M. C. The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4979196	journal	March 2017
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids Lange, Adrian; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 3, Issue 5 https://doi.org/10.1021/ct700125v	journal	August 2007
Size-dependent error of the density functional theory ionization potential in vacuum and solution Sosa Vazquez, Xochitl A.; Isborn, Christine M. The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4937417	journal	December 2015
Absorption Spectra of Photoactive Yellow Protein Chromophores in Vacuum Nielsen, I. B.; Boyé-Péronne, S.; El Ghazaly, M. O. A. Biophysical Journal, Vol. 89, Issue 4 https://doi.org/10.1529/biophysj.105.061192	journal	October 2005
Semiclassical Path Integral Dynamics: Photosynthetic Energy Transfer with Realistic Environment Interactions Lee, Mi Kyung; Huo, Pengfei; Coker, David F. Annual Review of Physical Chemistry, Vol. 67, Issue 1 https://doi.org/10.1146/annurev-physchem-040215-112252	journal	May 2016
Adiabatic-Molecular Dynamics Generalized Vertical Hessian Approach: A Mixed Quantum Classical Method To Compute Electronic Spectra of Flexible Molecules in the Condensed Phase Cerezo, Javier; Aranda, Daniel; Avila Ferrer, Francisco José Journal of Chemical Theory and Computation, Vol. 16, Issue 2 https://doi.org/10.1021/acs.jctc.9b01009	journal	December 2019
Hybrid molecular dynamics-quantum mechanics simulations of solute spectral properties in the condensed phase: Evaluation of simulation parameters: Evaluation of Simulation Parameters for a Hybrid MD-QM Method Zwier, Matthew C.; Shorb, Justin M.; Krueger, Brent P. Journal of Computational Chemistry, Vol. 28, Issue 9 https://doi.org/10.1002/jcc.20662	journal	March 2007
Subpicosecond Solvent Dynamics in Charge-Transfer Transitions: Challenges and Opportunities in Resonance Raman Spectroscopy McHale, Jeanne L. Accounts of Chemical Research, Vol. 34, Issue 4 https://doi.org/10.1021/ar000007l	journal	January 2001
The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase Avila Ferrer, Francisco J.; Davari, Mehdi D.; Morozov, Dmitry ChemPhysChem, Vol. 15, Issue 15 https://doi.org/10.1002/cphc.201402485	journal	September 2014
Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water Zuehlsdorff, Tim J.; Napoli, Joseph A.; Milanese, Joel M. The Journal of Chemical Physics, Vol. 149, Issue 2 https://doi.org/10.1063/1.5025517	journal	July 2018
Importance of Vibronic Effects in the UV–Vis Spectrum of the 7,7,8,8-Tetracyanoquinodimethane Anion Tapavicza, Enrico; Furche, Filipp; Sundholm, Dage Journal of Chemical Theory and Computation, Vol. 12, Issue 10 https://doi.org/10.1021/acs.jctc.6b00720	journal	September 2016
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model Curutchet, Carles; Muñoz-Losa, Aurora; Monti, Susanna Journal of Chemical Theory and Computation, Vol. 5, Issue 7 https://doi.org/10.1021/ct9001366	journal	June 2009
Benzophenoxazine-based fluorescent dyes for labeling biomolecules Jose, Jiney; Burgess, Kevin Tetrahedron, Vol. 62, Issue 48 https://doi.org/10.1016/j.tet.2006.08.056	journal	November 2006
Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls Valsson, Omar; Campomanes, Pablo; Tavernelli, Ivano Journal of Chemical Theory and Computation, Vol. 9, Issue 5 https://doi.org/10.1021/ct3010408	journal	April 2013
Static and Dynamic Disorder in Bacterial Light-Harvesting Complex LH2: A 2DES Simulation Study Rancova, Olga; Abramavicius, Darius The Journal of Physical Chemistry B, Vol. 118, Issue 27 https://doi.org/10.1021/jp5043156	journal	June 2014
Role of specific solute–solvent interactions on the photophysical properties of distyryl substituted BODIPY derivatives Fortino, Mariagrazia; Collini, Elisabetta; Pedone, Alfonso Physical Chemistry Chemical Physics, Vol. 22, Issue 19 https://doi.org/10.1039/D0CP00034E	journal	January 2020
Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going Conti, Irene; Cerullo, Giulio; Nenov, Artur Journal of the American Chemical Society, Vol. 142, Issue 38 https://doi.org/10.1021/jacs.0c04952	journal	August 2020
:(unav) Brudler, Ronald; Rammelsberg, Robin; Woo, Tammy T. Nature Structural Biology, Vol. 8, Issue 3, p. 265-270 https://doi.org/10.1038/85021	journal	March 2001
Modeling Solvent Broadening on the Vibronic Spectra of a Series of Coumarin Dyes. From Implicit to Explicit Solvent Models Cerezo, Javier; Avila Ferrer, Francisco J.; Prampolini, Giacomo Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00870	journal	November 2015
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds Senthilkumar, Kittusamy; Mujika, Jon I.; Ranaghan, Kara E. Journal of The Royal Society Interface, Vol. 5, Issue suppl_3 https://doi.org/10.1098/rsif.2008.0243.focus	journal	September 2008
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein Isborn, Christine M.; Götz, Andreas W.; Clark, Matthew A. Journal of Chemical Theory and Computation, Vol. 8, Issue 12 https://doi.org/10.1021/ct3006826	journal	September 2012
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II Retegan, Marius; Neese, Frank; Pantazis, Dimitrios A. Journal of Chemical Theory and Computation, Vol. 9, Issue 8 https://doi.org/10.1021/ct400477j	journal	July 2013
Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes Lee, Mi Kyung; Coker, David F. The Journal of Physical Chemistry Letters, Vol. 7, Issue 16 https://doi.org/10.1021/acs.jpclett.6b01440	journal	August 2016
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics Seritan, Stefan; Bannwarth, Christoph; Fales, Bryan S. WIREs Computational Molecular Science https://doi.org/10.1002/wcms.1494	journal	July 2020
Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution Zuehlsdorff, T. J.; Isborn, C. M. The Journal of Chemical Physics, Vol. 148, Issue 2 https://doi.org/10.1063/1.5006043	journal	January 2018
Chemical mechanism of surface-enhanced raman scattering spectrum of pyridine adsorbed on Ag cluster: Ab initio molecular dynamics approach Su, Jen-Ping; Lee, Yung-Ting; Lu, Shao-Yu Journal of Computational Chemistry, Vol. 34, Issue 32 https://doi.org/10.1002/jcc.23464	journal	October 2013
Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue Dunnett, Angus J.; Gowland, Duncan; Isborn, Christine M. The Journal of Chemical Physics, Vol. 155, Issue 14 https://doi.org/10.1063/5.0062950	journal	October 2021
Excited States in Solution through Polarizable Embedding Olsen, Jógvan Magnus; Aidas, Kęstutis; Kongsted, Jacob Journal of Chemical Theory and Computation, Vol. 6, Issue 12 https://doi.org/10.1021/ct1003803	journal	October 2010
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models Provorse, Makenzie R.; Peev, Thomas; Xiong, Chou The Journal of Physical Chemistry B, Vol. 120, Issue 47 https://doi.org/10.1021/acs.jpcb.6b09176	journal	November 2016
Reorientation-induced Stokes shifts caused by directional interactions in electronic spectroscopy: Fast dynamics of poly(methyl methacrylate) Thomaz, Joseph E.; Kramer, Patrick L.; Fica-Contreras, Sebastian M. The Journal of Chemical Physics, Vol. 150, Issue 19 https://doi.org/10.1063/1.5094806	journal	May 2019
Polarizable embedding QM/MM: the future gold standard for complex (bio)systems? Bondanza, Mattia; Nottoli, Michele; Cupellini, Lorenzo Physical Chemistry Chemical Physics, Vol. 22, Issue 26 https://doi.org/10.1039/D0CP02119A	journal	January 2020
Modeling absorption spectra of molecules in solution Zuehlsdorff, Tim J.; Isborn, Christine M. International Journal of Quantum Chemistry, Vol. 119, Issue 1 https://doi.org/10.1002/qua.25719	journal	September 2018
The dynamics of solvation in polar liquids Maroncelli, Mark Journal of Molecular Liquids, Vol. 57 https://doi.org/10.1016/0167-7322(93)80045-W	journal	October 1993
Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach Chen, Lipeng; Borrelli, Raffaele; Shalashilin, Dmitrii V. Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00259	journal	June 2021
Structural Evolution of the Chromophore in the Primary Stages of Trans/Cis Isomerization in Photoactive Yellow Protein Heyne, Karsten; Mohammed, Omar F.; Usman, Anwar Journal of the American Chemical Society, Vol. 127, Issue 51 https://doi.org/10.1021/ja051210k	journal	December 2005
Quantum Dynamics and Vibrational Relaxation Egorov, S. A.; Everitt, K. F.; Skinner, J. L. The Journal of Physical Chemistry A, Vol. 103, Issue 47 https://doi.org/10.1021/jp9919314	journal	November 1999
Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy? Andreussi, Oliviero; Prandi, Ingrid G.; Campetella, Marco Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00777	journal	September 2017
Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences Lu, Jiawei; Lee, Yumin; Anna, Jessica M. The Journal of Physical Chemistry B, Vol. 124, Issue 40 https://doi.org/10.1021/acs.jpcb.0c05522	journal	September 2020
Two-Dimensional Electronic Spectroscopy Reveals Dynamics and Mechanisms of Solvent-Driven Inertial Relaxation in Polar BODIPY Dyes Bolzonello, Luca; Polo, Annalisa; Volpato, Andrea The Journal of Physical Chemistry Letters, Vol. 9, Issue 5 https://doi.org/10.1021/acs.jpclett.7b03393	journal	February 2018
Experimental Implementations of Two-Dimensional Fourier Transform Electronic Spectroscopy Fuller, Franklin D.; Ogilvie, Jennifer P. Annual Review of Physical Chemistry, Vol. 66, Issue 1 https://doi.org/10.1146/annurev-physchem-040513-103623	journal	April 2015
Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry Gao, Jiali Accounts of Chemical Research, Vol. 29, Issue 6 https://doi.org/10.1021/ar950140r	journal	January 1996
T WO -D IMENSIONAL F EMTOSECOND S PECTROSCOPY Jonas, David M. Annual Review of Physical Chemistry, Vol. 54, Issue 1 https://doi.org/10.1146/annurev.physchem.54.011002.103907	journal	October 2003
Nonperturbative approach to femtosecond spectroscopy: General theory and application to multidimensional nonadiabatic photoisomerization processes Seidner, Luis; Stock, Gerhard; Domcke, Wolfgang The Journal of Chemical Physics, Vol. 103, Issue 10 https://doi.org/10.1063/1.469586	journal	September 1995
Characterization of spectral diffusion from two-dimensional line shapes Roberts, Sean T.; Loparo, Joseph J.; Tokmakoff, Andrei The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2232271	journal	August 2006
Ab Initio Excited-State Dynamics of the Photoactive Yellow Protein Chromophore Ko, Chaehyuk; Levine, Benjamin; Toniolo, A. Journal of the American Chemical Society, Vol. 125, Issue 42 https://doi.org/10.1021/ja0365025	journal	October 2003
Theoretical Characterization of the Spectral Density of the Water-Soluble Chlorophyll-Binding Protein from Combined Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations Rosnik, Andreana M.; Curutchet, Carles Journal of Chemical Theory and Computation, Vol. 11, Issue 12 https://doi.org/10.1021/acs.jctc.5b00891	journal	November 2015
Quantum corrections in vibrational and electronic condensed phase spectroscopy: Line shapes and echoes Lawrence, C. P.; Skinner, J. L. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0408813102	journal	April 2005
On the alternatives for bath correlators and spectral densities from mixed quantum-classical simulations Valleau, Stéphanie; Eisfeld, Alexander; Aspuru-Guzik, Alán The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4769079	journal	December 2012
Determining the solvation correlation function from three-pulse photon echoes in liquids Everitt, K. F.; Geva, E.; Skinner, J. L. The Journal of Chemical Physics, Vol. 114, Issue 3 https://doi.org/10.1063/1.1332811	journal	January 2001
Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation Gelin, Maxim F.; Huang, Xiang; Xie, Weiwei Journal of Chemical Theory and Computation, Vol. 17, Issue 4 https://doi.org/10.1021/acs.jctc.1c00109	journal	March 2021
Ultrafast solvent dynamics: Connection between time resolved fluorescence and optical Kerr measurements Cho, Minhaeng; Rosenthal, Sandra J.; Scherer, Norbert F. The Journal of Chemical Physics, Vol. 96, Issue 7 https://doi.org/10.1063/1.462746	journal	April 1992
Skeletal Structure of the Chromophore of Photoactive Yellow Protein in the Excited State Investigated by Ultraviolet Femtosecond Stimulated Raman Spectroscopy Kuramochi, Hikaru; Takeuchi, Satoshi; Kamikubo, Hironari The Journal of Physical Chemistry B, Vol. 125, Issue 23 https://doi.org/10.1021/acs.jpcb.1c02828	journal	June 2021
Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches Zuehlsdorff, Tim J.; Montoya-Castillo, Andrés; Napoli, Joseph A. The Journal of Chemical Physics, Vol. 151, Issue 7 https://doi.org/10.1063/1.5114818	journal	August 2019
Influence of Electronic Polarization on the Spectral Density Zuehlsdorff, Tim J.; Hong, Hanbo; Shi, Liang The Journal of Physical Chemistry B, Vol. 124, Issue 3 https://doi.org/10.1021/acs.jpcb.9b10250	journal	December 2019
Determining Vibrational Solvation-Correlation Functions from Three-Pulse Infrared Photon Echoes ^† Piryatinski, A.; Skinner, J. L. The Journal of Physical Chemistry B, Vol. 106, Issue 33 https://doi.org/10.1021/jp0202542	journal	August 2002
Polar Solvation Dynamics in the Femtosecond Evolution of Two-Dimensional Fourier Transform Spectra Hybl, John D.; Yu, Anchi; Farrow, Darcie A. The Journal of Physical Chemistry A, Vol. 106, Issue 34 https://doi.org/10.1021/jp026047j	journal	August 2002
QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics Horton, Joshua T.; Allen, Alice E. A.; Dodda, Leela S. Journal of Chemical Information and Modeling, Vol. 59, Issue 4 https://doi.org/10.1021/acs.jcim.8b00767	journal	January 2019
Two-Color Pump−Probe Spectroscopies of Two- and Three-Level Systems: 2-Dimensional Line Shapes and Solvation Dynamics Kwac, Kijeong; Cho, Minhaeng The Journal of Physical Chemistry A, Vol. 107, Issue 31 https://doi.org/10.1021/jp034727w	journal	August 2003
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study Del Galdo, Sara; Fusè, Marco; Barone, Vincenzo Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.0c00124	journal	April 2020
Excitons in a photosynthetic light-harvesting system: A combined molecular dynamics, quantum chemistry, and polaron model study Damjanović, Ana; Kosztin, Ioan; Kleinekathöfer, Ulrich Physical Review E, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevE.65.031919	journal	March 2002
Effect of Ions on the Optical Absorption Spectra of Aqueously Solvated Chromophores Shedge, Sapana V.; Zuehlsdorff, Tim J.; Servis, Michael J. The Journal of Physical Chemistry A, Vol. 123, Issue 29 https://doi.org/10.1021/acs.jpca.9b03163	journal	June 2019
Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent Milanese, Joel M.; Provorse, Makenzie R.; Alameda, Enrique Journal of Chemical Theory and Computation, Vol. 13, Issue 5 https://doi.org/10.1021/acs.jctc.7b00159	journal	April 2017
Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Ruud, Kenneth The Journal of Physical Chemistry A, Vol. 119, Issue 21 https://doi.org/10.1021/jp510138k	journal	December 2014
A Simple QM/MM Approach for Capturing Polarization Effects in Protein−Ligand Binding Free Energy Calculations Beierlein, Frank R.; Michel, Julien; Essex, Jonathan W. The Journal of Physical Chemistry B, Vol. 115, Issue 17 https://doi.org/10.1021/jp109054j	journal	May 2011
The implementation of a fast and accurate QM/MM potential method in Amber Walker, Ross C.; Crowley, Michael F.; Case, David A. Journal of Computational Chemistry, Vol. 29, Issue 7 https://doi.org/10.1002/jcc.20857	journal	January 2008
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units Isborn, Christine M.; Luehr, Nathan; Ufimtsev, Ivan S. Journal of Chemical Theory and Computation, Vol. 7, Issue 6 https://doi.org/10.1021/ct200030k	journal	May 2011
Third‐order nonlinear time domain probes of solvation dynamics Joo, Taiha; Jia, Yiwei; Yu, Jae‐Young The Journal of Chemical Physics, Vol. 104, Issue 16 https://doi.org/10.1063/1.471276	journal	April 1996
Quantum and classical relaxation rates from classical simulations Bader, Joel S.; Berne, B. J. The Journal of Chemical Physics, Vol. 100, Issue 11 https://doi.org/10.1063/1.466780	journal	June 1994
Chromophore-Solvent Dynamics Fleming, Graham R.; Cho, Minhaeng Annual Review of Physical Chemistry, Vol. 47, Issue 1 https://doi.org/10.1146/annurev.physchem.47.1.109	journal	October 1996
Effect of Chromophore Potential Model on the Description of Exciton–Phonon Interactions Kim, Chang Woo; Park, Jae Woo; Rhee, Young Min The Journal of Physical Chemistry Letters, Vol. 6, Issue 15 https://doi.org/10.1021/acs.jpclett.5b01141	journal	July 2015
Ultrafast Solvation Dynamics Explored by Femtosecond Photon echo Spectroscopies de Boeij, Wim P.; Pshenichnikov, Maxim S.; Wiersma, Douwe A. Annual Review of Physical Chemistry, Vol. 49, Issue 1 https://doi.org/10.1146/annurev.physchem.49.1.99	journal	October 1998
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules Isborn, Christine M.; Mar, Brendan D.; Curchod, Basile F. E. The Journal of Physical Chemistry B, Vol. 117, Issue 40 https://doi.org/10.1021/jp4058274	journal	October 2013
Many-Body Approaches for Simulating Coherent Nonlinear Spectroscopies of Electronic and Vibrational Excitons Mukamel, Shaul; Abramavicius, Darius Chemical Reviews, Vol. 104, Issue 4 https://doi.org/10.1021/cr020681b	journal	April 2004
Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach De Mitri, Nicola; Monti, Susanna; Prampolini, Giacomo Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct4005799	journal	September 2013
Two-dimensional electronic spectroscopy of anharmonic molecular potentials Anda, André; Abramavičius, Darius; Hansen, Thorsten Physical Chemistry Chemical Physics, Vol. 20, Issue 3 https://doi.org/10.1039/C7CP06583C	journal	January 2018
Vibrational Spectroscopy as a Probe of Structure and Dynamics in Liquid Water Bakker, H. J.; Skinner, J. L. Chemical Reviews, Vol. 110, Issue 3 https://doi.org/10.1021/cr9001879	journal	March 2010
Solvent Effects on Electronic Excitations of an Organic Chromophore Zuehlsdorff, T. J.; Haynes, P. D.; Hanke, F. Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01014	journal	March 2016
Explicit environmental and vibronic effects in simulations of linear and nonlinear optical spectroscopy Shedge, Sapana V.; Zuehlsdorff, Tim J.; Khanna, Ajay The Journal of Chemical Physics, Vol. 154, Issue 8 https://doi.org/10.1063/5.0038196	journal	February 2021
Influence of Force Fields and Quantum Chemistry Approach on Spectral Densities of BChl a in Solution and in FMO Proteins Chandrasekaran, Suryanarayanan; Aghtar, Mortaza; Valleau, Stéphanie The Journal of Physical Chemistry B, Vol. 119, Issue 31 https://doi.org/10.1021/acs.jpcb.5b03654	journal	July 2015
Absorption Spectrum of the Green Fluorescent Protein Chromophore Anion In Vacuo Nielsen, S. B.; Lapierre, A.; Andersen, J. U. Physical Review Letters, Vol. 87, Issue 22 https://doi.org/10.1103/PhysRevLett.87.228102	journal	November 2001
Theory and Simulation of the Environmental Effects on FMO Electronic Transitions Olbrich, Carsten; Strümpfer, Johan; Schulten, Klaus The Journal of Physical Chemistry Letters, Vol. 2, Issue 14 https://doi.org/10.1021/jz2007676	journal	June 2011
Methylene Blue Exciton States Steer Nonradiative Relaxation: Ultrafast Spectroscopy of Methylene Blue Dimer Dean, Jacob C.; Oblinsky, Daniel G.; Rafiq, Shahnawaz The Journal of Physical Chemistry B, Vol. 120, Issue 3 https://doi.org/10.1021/acs.jpcb.5b11847	journal	January 2016
Evaluation of Quantum Correlation Functions from Classical Data ^† Kim, Hyojoon; Rossky, Peter J. The Journal of Physical Chemistry B, Vol. 106, Issue 33 https://doi.org/10.1021/jp020669n	journal	August 2002
The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach Loco, Daniele; Jurinovich, Sandro; Cupellini, Lorenzo Photochemical & Photobiological Sciences, Vol. 17, Issue 5 https://doi.org/10.1039/C8PP00033F	journal	January 2018
Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin Malcıoğlu, Osman Bariş; Calzolari, Arrigo; Gebauer, Ralph Journal of the American Chemical Society, Vol. 133, Issue 39 https://doi.org/10.1021/ja201733v	journal	October 2011
Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II Jurinovich, Sandro; Viani, Lucas; Prandi, Ingrid G. Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/C4CP05647G	journal	January 2015
Coherent wavepackets in the Fenna–Matthews–Olson complex are robust to excitonic-structure perturbations caused by mutagenesis Maiuri, Margherita; Ostroumov, Evgeny E.; Saer, Rafael G. Nature Chemistry, Vol. 10, Issue 2 https://doi.org/10.1038/nchem.2910	journal	January 2018
Nonreactive Dynamics in Solution: The Emerging Molecular View of Solvation Dynamics and Vibrational Relaxation Stratt, Richard M.; Maroncelli, Mark The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp9608483	journal	January 1996
Ultrafast Solvation Dynamics and Vibrational Coherences of Halogenated Boron-Dipyrromethene Derivatives Revealed through Two-Dimensional Electronic Spectroscopy Lee, Yumin; Das, Saptaparna; Malamakal, Roy M. Journal of the American Chemical Society, Vol. 139, Issue 41 https://doi.org/10.1021/jacs.7b08558	journal	October 2017
Vibronic and Environmental Effects in Simulations of Optical Spectroscopy Zuehlsdorff, Tim J.; Shedge, Sapana V.; Lu, Shao-Yu Annual Review of Physical Chemistry, Vol. 72, Issue 1 https://doi.org/10.1146/annurev-physchem-090419-051350	journal	January 2021
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Modeling Nonperturbative Field-Driven Vibronic Dynamics: Selective State Preparation and Nonlinear Spectroscopy Provazza, Justin; Segatta, Francesco; Coker, David F. Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c01035	journal	December 2020
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme Warshel, A.; Levitt, M. Journal of Molecular Biology, Vol. 103, Issue 2 https://doi.org/10.1016/0022-2836(76)90311-9	journal	May 1976
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review Loco, Daniele; Cupellini, Lorenzo International Journal of Quantum Chemistry, Vol. 119, Issue 1 https://doi.org/10.1002/qua.25726	journal	September 2018
Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach Caprasecca, Stefano; Curutchet, Carles; Mennucci, Benedetta Journal of Chemical Theory and Computation, Vol. 8, Issue 11 https://doi.org/10.1021/ct300620w	journal	October 2012
Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates Zaleśny, Robert; Murugan, N. Arul; Gel’mukhanov, Faris The Journal of Physical Chemistry A, Vol. 119, Issue 21 https://doi.org/10.1021/jp5094417	journal	December 2014
Coherent electronic and nuclear dynamics in a rhodamine heterodimer–DNA supramolecular complex Cipolloni, M.; Fresch, B.; Occhiuto, I. Physical Chemistry Chemical Physics, Vol. 19, Issue 34 https://doi.org/10.1039/C7CP01334E	journal	January 2017
Broadband Transient Absorption and Two-Dimensional Electronic Spectroscopy of Methylene Blue Dean, Jacob C.; Rafiq, Shahnawaz; Oblinsky, Daniel G. The Journal of Physical Chemistry A, Vol. 119, Issue 34 https://doi.org/10.1021/acs.jpca.5b06126	journal	August 2015
Coherent Two-Dimensional Optical Spectroscopy Cho, Minhaeng Chemical Reviews, Vol. 108, Issue 4 https://doi.org/10.1021/cr078377b	journal	April 2008
QM/MM Methods for Biomolecular Systems Senn, Hans Martin; Thiel, Walter Angewandte Chemie International Edition, Vol. 48, Issue 7 https://doi.org/10.1002/anie.200802019	journal	January 2009
Nonlinear Spectroscopic Theory of Displaced Harmonic Oscillators with Differing Curvatures: A Correlation Function Approach Fidler, Andrew F.; Engel, Gregory S. The Journal of Physical Chemistry A, Vol. 117, Issue 39 https://doi.org/10.1021/jp311713x	journal	February 2013

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