Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue

Abou Taka, Ali; Lu, Shao-Yu; Gowland, Duncan; Zuehlsdorff, Tim J.; Corzo, Hector H.; Pribram-Jones, Aurora; Shi, Liang; Hratchian, Hrant P.; Isborn, Christine M.

doi:10.1021/acs.jctc.1c01127

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue

Journal Article · 26 April 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c01127· OSTI ID:1977921

^[1]; Lu, Shao-Yu ^[2]; Gowland, Duncan ^[3]; Zuehlsdorff, Tim J. ^[4]; Corzo, Hector H. ^[2]; Pribram-Jones, Aurora ^[2]; ^[2]; ^[2]; ^[2]

Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, United States; OSTI
Department of Chemistry and Biochemistry, University of California Merced, Merced, California 95343, United States
Department of Physics, King’s College London, London WC2R 2LS, United Kingdom
Department of Chemistry, Oregon State University, Corvallis, Oregon 97331, 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:: 1977921

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 18; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (92)

Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems Biczysko, Malgorzata; Bloino, Julien; Santoro, Fabrizio Computational Strategies for Spectroscopy: From Small Molecules to Nano Systems https://doi.org/10.1002/9781118008720.ch8	book	October 2011
Selective Zinc(II)-Ion Fluorescence Sensing by a Functionalized Mesoporous Material Covalently Grafted with a Fluorescent Chromophore and Consequent Biological Applications Sarkar, Krishanu; Dhara, Koushik; Nandi, Mahasweta Advanced Functional Materials, Vol. 19, Issue 2 https://doi.org/10.1002/adfm.200800888	journal	January 2009
Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization Corzo, Hector H.; Abou Taka, Ali; Pribram‐Jones, Aurora Journal of Computational Chemistry, Vol. 43, Issue 6 https://doi.org/10.1002/jcc.26797	journal	December 2021
Rydberg states of the helium atom Deng, Jia; Gilbert, Andrew T. B.; Gill, Peter M. W. International Journal of Quantum Chemistry, Vol. 109, Issue 9 https://doi.org/10.1002/qua.22015	journal	January 2009
TD-DFT benchmarks: A review Laurent, Adèle D.; Jacquemin, Denis International Journal of Quantum Chemistry, Vol. 113, Issue 17 https://doi.org/10.1002/qua.24438	journal	April 2013
Bond strength and bond angles for hybrid orbitals composed of arbitrary sets of orbital angular momentum quantum number Zhan, Chang-Guo; (Liu Fan), Frank Liu; Hu, Zhen-Min International Journal of Quantum Chemistry, Vol. 32, Issue 1 https://doi.org/10.1002/qua.560320103	journal	July 1987
Maximum similarity orbitals for analysis of the electronic excited states Cioslowski, Jerzy; Challacombe, Matt International Journal of Quantum Chemistry, Vol. 40, Issue S25 https://doi.org/10.1002/qua.560400811	journal	January 1991
Correlation between C-H and C-C spin-spin coupling constants and s character of hybrids calculated by the maximum overlap method Maksić, Z. B.; Eckert-Maksić, M.; Randić, M. Theoretica Chimica Acta, Vol. 22, Issue 1 https://doi.org/10.1007/BF00527235	journal	March 1971
Comparative study of Gaussian basis sets for calculation of core electron binding energies in first-row hydrides and glycine Tolbatov, Iogann; Chipman, Daniel M. Theoretical Chemistry Accounts, Vol. 133, Issue 10 https://doi.org/10.1007/s00214-014-1560-z	journal	September 2014
Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids Tolbatov, Iogann; Chipman, Daniel M. Theoretical Chemistry Accounts, Vol. 136, Issue 7 https://doi.org/10.1007/s00214-017-2115-x	journal	June 2017
Visible light and near-infrared-responsive chromophores for drug delivery-on-demand applications Linsley, Chase S.; Quach, Viola Y.; Agrawal, Gaurav Drug Delivery and Translational Research, Vol. 5, Issue 6 https://doi.org/10.1007/s13346-015-0260-0	journal	September 2015
The multi-configurational time-dependent Hartree approach Meyer, H. -D.; Manthe, U.; Cederbaum, L. S. Chemical Physics Letters, Vol. 165, Issue 1 https://doi.org/10.1016/0009-2614(90)87014-i	journal	January 1990
Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Bauernschmitt, Rüdiger; Ahlrichs, Reinhart Chemical Physics Letters, Vol. 256, Issue 4-5 https://doi.org/10.1016/0009-2614(96)00440-x	journal	July 1996
Dynamical symmetry of vibronic transitions in polyatomic molecules and the Franck-Condon principle Doktorov, E. V.; Malkin, I. A.; Man'ko, V. I. Journal of Molecular Spectroscopy, Vol. 56, Issue 1 https://doi.org/10.1016/0022-2852(75)90199-x	journal	April 1975
A New dimension to quantum chemistry: Theoretical methods for the analytic evaluation of first, second, and third derivatives of the molecular electronic energy with respect to nuclear coordinates Schaefer, Henry F.; Yamaguchi, Yukio Journal of Molecular Structure: THEOCHEM, Vol. 135 https://doi.org/10.1016/0166-1280(86)80070-7	journal	February 1986
Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces Hratchian, Hrant P.; Schlegel, H. Bernhard Theory and Applications of Computational Chemistry https://doi.org/10.1016/b978-044451719-7/50053-6	book	January 2005
Perspectives on double-excitations in TDDFT Elliott, Peter; Goldson, Sharma; Canahui, Chris Chemical Physics, Vol. 391, Issue 1 https://doi.org/10.1016/j.chemphys.2011.03.020	journal	November 2011
A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde Hanson-Heine, Magnus W. D.; Calladine, James A.; Yang, Jixin Chemical Physics, Vol. 512 https://doi.org/10.1016/j.chemphys.2018.04.014	journal	August 2018
A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene Cave, Robert J.; Zhang, Fan; Maitra, Neepa T. Chemical Physics Letters, Vol. 389, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.03.051	journal	May 2004
Transition state optimization based on approximate spin-projection (AP) method Saito, T.; Nishihara, S.; Kataoka, Y. Chemical Physics Letters, Vol. 483, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.10.055	journal	November 2009
Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer Saito, Toru; Ito, Akira; Watanabe, Tomohiro Chemical Physics Letters, Vol. 542 https://doi.org/10.1016/j.cplett.2012.05.046	journal	July 2012
Basis sets for the calculation of core-electron binding energies Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A. Chemical Physics Letters, Vol. 699 https://doi.org/10.1016/j.cplett.2018.03.066	journal	May 2018
Simulations of vibronic profiles in two-photon absorption Macak, Peter; Luo, Yi; Ågren, Hans Chemical Physics Letters, Vol. 330, Issue 3-4 https://doi.org/10.1016/s0009-2614(00)01096-4	journal	November 2000
Molecular Chromophore–Catalyst Assemblies for Solar Fuel Applications Ashford, Dennis L.; Gish, Melissa K.; Vannucci, Aaron K. Chemical Reviews, Vol. 115, Issue 23 https://doi.org/10.1021/acs.chemrev.5b00229	journal	August 2015
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn–Sham ΔSCF for Condensed-Phase Systems Mališ, Momir; Luber, Sandra Journal of Chemical Theory and Computation, Vol. 16, Issue 7 https://doi.org/10.1021/acs.jctc.0c00372	journal	June 2020
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions Carter-Fenk, Kevin; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 16, Issue 8 https://doi.org/10.1021/acs.jctc.0c00502	journal	July 2020
Variational Density Functional Calculations of Excited States via Direct Optimization Levi, Gianluca; Ivanov, Aleksei V.; Jónsson, Hannes Journal of Chemical Theory and Computation, Vol. 16, Issue 11 https://doi.org/10.1021/acs.jctc.0c00597	journal	October 2020
Block-Localized Excitation for Excimer Complex and Diabatic Coupling Bao, Peng; Hettich, Christian P.; Shi, Qiang Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c01015	journal	December 2020
On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling Cabral do Couto, Paulo; Hollas, Daniel; Slavíček, Petr Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00066	journal	June 2015
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
Absorption and Fluorescence Lineshape Theory for Polynomial Potentials Anda, André; De Vico, Luca; Hansen, Thorsten Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00997	journal	November 2016
Simple Models for Difficult Electronic Excitations Barca, Giuseppe M. J.; Gilbert, Andrew T. B.; Gill, Peter M. W. Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b00994	journal	February 2018
Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations Sheng, Xianghai; Thompson, Lee M.; Hratchian, Hrant P. Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00387	journal	November 2019
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory Hait, Diptarka; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 16, Issue 3 https://doi.org/10.1021/acs.jctc.9b01127	journal	February 2020
Photoelectron Spectra of Gd ₂ O ₂ ^– and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States Mason, Jarrett L.; Harb, Hassan; Taka, Ali Abou The Journal of Physical Chemistry A, Vol. 125, Issue 3 https://doi.org/10.1021/acs.jpca.0c11002	journal	January 2021
New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd₂O^– Mason, Jarrett L.; Harb, Hassan; Abou Taka, Ali The Journal of Physical Chemistry A, Vol. 125, Issue 45 https://doi.org/10.1021/acs.jpca.1c07818	journal	November 2021
Modeling the Photoelectron Spectra of MoNbO ₂ ^– Accounting for Spin Contamination in Density Functional Theory Thompson, Lee M.; Hratchian, Hrant P. The Journal of Physical Chemistry A, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpca.5b04625	journal	August 2015
Ultrafast Electronic Relaxation through a Conical Intersection: Nonadiabatic Dynamics Disentangled through an Oscillator Strength-Based Diabatization Framework Medders, Gregory R.; Alguire, Ethan C.; Jain, Amber The Journal of Physical Chemistry A, Vol. 121, Issue 7 https://doi.org/10.1021/acs.jpca.6b12120	journal	February 2017
Accurate First-Principles Calculation of the Vibronic Spectrum of Stacked Perylene Tetracarboxylic Acid Diimides Mukazhanova, Aliya; Trerayapiwat, Kasidet Jing; Mazaheripour, Amir The Journal of Physical Chemistry A, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpca.9b08117	journal	February 2020
The Influence of Electronic Polarization on Nonlinear Optical Spectroscopy Lu, Shao-Yu; Zuehlsdorff, Tim J.; Hong, Hanbo The Journal of Physical Chemistry B, Vol. 125, Issue 44 https://doi.org/10.1021/acs.jpcb.1c05914	journal	November 2021
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
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting Schmerwitz, Yorick L. A.; Ivanov, Aleksei V.; Jónsson, Elvar Ö. The Journal of Physical Chemistry Letters, Vol. 13, Issue 18 https://doi.org/10.1021/acs.jpclett.2c00741	journal	April 2022
Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects Kanis, David R.; Ratner, Mark A.; Marks, Tobin J. Chemical Reviews, Vol. 94, Issue 1 https://doi.org/10.1021/cr00025a007	journal	January 1994
General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo Journal of Chemical Theory and Computation, Vol. 9, Issue 9 https://doi.org/10.1021/ct400450k	journal	August 2013
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
One-Electron Electron−Molecule Potentials Consistent with ab Initio Møller−Plesset Theory^† Simons, Jack The Journal of Physical Chemistry A, Vol. 114, Issue 33 https://doi.org/10.1021/jp1006445	journal	August 2010
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine Berger, R.; Fischer, C.; Klessinger, M. The Journal of Physical Chemistry A, Vol. 102, Issue 36 https://doi.org/10.1021/jp981597w	journal	September 1998
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
Tensor network simulation of multi-environmental open quantum dynamics via machine learning and entanglement renormalisation Schröder, Florian A. Y. N.; Turban, David H. P.; Musser, Andrew J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09039-7	journal	March 2019
Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra Avila Ferrer, Francisco José; Santoro, Fabrizio Physical Chemistry Chemical Physics, Vol. 14, Issue 39 https://doi.org/10.1039/c2cp41169e	journal	January 2012
Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations Ferré, Nicolas; Guihéry, Nathalie; Malrieu, Jean-Paul Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/c4cp05531d	journal	January 2015
Adiabatic time-dependent density functional methods for excited state properties Furche, Filipp; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 117, Issue 16 https://doi.org/10.1063/1.1508368	journal	October 2002
Natural transition orbitals Martin, Richard L. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1558471	journal	March 2003
Double excitations within time-dependent density functional theory linear response Maitra, Neepa T.; Zhang, Fan; Cave, Robert J. The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1651060	journal	April 2004
First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach Hazra, Anirban; Chang, Hannah H.; Nooijen, Marcel The Journal of Chemical Physics, Vol. 121, Issue 5 https://doi.org/10.1063/1.1768173	journal	August 2004
Vibronic coupling in the excited cationic states of ethylene: Simulation of the photoelectron spectrum between 12 and 18eV Hazra, Anirban; Nooijen, Marcel The Journal of Chemical Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.1924594	journal	May 2005
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution Santoro, Fabrizio; Improta, Roberto; Lami, Alessandro The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2437197	journal	February 2007
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy Petrenko, Taras; Neese, Frank The Journal of Chemical Physics, Vol. 127, Issue 16 https://doi.org/10.1063/1.2770706	journal	October 2007
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study Santoro, Fabrizio; Lami, Alessandro; Improta, Roberto The Journal of Chemical Physics, Vol. 128, Issue 22 https://doi.org/10.1063/1.2929846	journal	June 2008
Self-consistent-field calculations of core excited states Besley, Nicholas A.; Gilbert, Andrew T. B.; Gill, Peter M. W. The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3092928	journal	March 2009
Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory Seeger, Rolf; Pople, John A. The Journal of Chemical Physics, Vol. 66, Issue 7 https://doi.org/10.1063/1.434318	journal	April 1977
Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen The Journal of Chemical Physics, Vol. 80, Issue 7 https://doi.org/10.1063/1.447079	journal	April 1984
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
Stability analysis for solutions of the closed shell Kohn–Sham equation Bauernschmitt, Rüdiger; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 104, Issue 22 https://doi.org/10.1063/1.471637	journal	June 1996
Improving harmonic vibrational frequencies calculations in density functional theory Stratmann, R. Eric; Burant, John C.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 106, Issue 24 https://doi.org/10.1063/1.474047	journal	June 1997
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Casida, Mark E.; Jamorski, Christine; Casida, Kim C. The Journal of Chemical Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.475855	journal	March 1998
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
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J. The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477483	journal	November 1998
Calculating excited state properties using Kohn-Sham density functional theory Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A. The Journal of Chemical Physics, Vol. 138, Issue 6 https://doi.org/10.1063/1.4789813	journal	February 2013
Communication: An efficient analytic gradient theory for approximate spin projection methods Hratchian, Hrant P. The Journal of Chemical Physics, Vol. 138, Issue 10 https://doi.org/10.1063/1.4795429	journal	March 2013
Spin projection with double hybrid density functional theory Thompson, Lee M.; Hratchian, Hrant P. The Journal of Chemical Physics, Vol. 141, Issue 3 https://doi.org/10.1063/1.4887361	journal	July 2014
Second derivatives for approximate spin projection methods Thompson, Lee M.; Hratchian, Hrant P. The Journal of Chemical Physics, Vol. 142, Issue 5 https://doi.org/10.1063/1.4907269	journal	February 2015
Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins Hanson-Heine, Magnus W. D.; Wriglesworth, Alisdair; Uroos, Maliha The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4917311	journal	April 2015
General formulation of vibronic spectroscopy in internal coordinates Baiardi, Alberto; Bloino, Julien; Barone, Vincenzo The Journal of Chemical Physics, Vol. 144, Issue 8 https://doi.org/10.1063/1.4942165	journal	February 2016
Natural ionization orbitals for interpreting electron detachment processes Thompson, Lee M.; Harb, Hassan; Hratchian, Hrant P. The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4951738	journal	May 2016
On the theoretical prediction of fluorescence rates from first principles using the path integral approach de Souza, Bernardo; Neese, Frank; Izsák, Róbert The Journal of Chemical Physics, Vol. 148, Issue 3 https://doi.org/10.1063/1.5010895	journal	January 2018
Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface Coons, Marc P.; Herbert, John M. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5023916	journal	June 2018
A scaled CIS(D) based method for the calculation of valence and core electron ionization energies Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5100098	journal	July 2019
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
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
Nonadiabatic couplings from a variational excited state method based on constrained DFT Ramos, Pablo; Pavanello, Michele The Journal of Chemical Physics, Vol. 154, Issue 1 https://doi.org/10.1063/5.0028872	journal	January 2021
First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent de Queiroz, Thiago B.; de Figueroa, Erick R.; Coutinho-Neto, Maurício D. The Journal of Chemical Physics, Vol. 154, Issue 4 https://doi.org/10.1063/5.0029727	journal	January 2021
ΔSCF Dyson orbitals and pole strengths from natural ionization orbitals Harb, Hassan; Hratchian, Hrant P. The Journal of Chemical Physics, Vol. 154, Issue 8 https://doi.org/10.1063/5.0040454	journal	February 2021
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
Conical intersections and double excitations in time-dependent density functional theory Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason Molecular Physics, Vol. 104, Issue 5-7 https://doi.org/10.1080/00268970500417762	journal	March 2006
Non-adiabatic molecular dynamics with ΔSCF excited states Pradhan, Ekadashi; Sato, Kosuke; Akimov, Alexey V. Journal of Physics: Condensed Matter, Vol. 30, Issue 48 https://doi.org/10.1088/1361-648x/aae864	journal	November 2018
Capturing multireference excited states by constrained-density-functional theory Karpinski, Nell; Ramos, Pablo; Pavanello, Michele Physical Review A, Vol. 101, Issue 3 https://doi.org/10.1103/physreva.101.032510	journal	March 2020
Optimization of Plasmonic-Organic Hybrid Electro-Optics Robinson, B. H.; Salamin, Y.; Baeuerle, B. Journal of Lightwave Technology, Vol. 36, Issue 21 https://doi.org/10.1109/jlt.2018.2865882	journal	November 2018
Time-Dependent Density Functional Response Theory for Molecules Casida, Mark E. Recent Advances in Density Functional Methods https://doi.org/10.1142/9789812830586_0005	book	November 1995
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
Electronic Couplings and Electrostatic Interactions Behind the Light Absorption of Retinal Proteins Fujimoto, Kazuhiro J. Frontiers in Molecular Biosciences, Vol. 8 https://doi.org/10.3389/fmolb.2021.752700	journal	September 2021

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