The Role of Spin–Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

Talbot, Justin J.; Cheshire, Thomas P.; Cotton, Stephen J.; Houle, Frances A.; Head-Gordon, Martin

doi:10.1021/acs.jpca.4c04122

The Role of Spin–Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

Journal Article · Wed Sep 04 00:00:00 EDT 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.4c04122· OSTI ID:2460473

^[1]; ^[2]; Cotton, Stephen J. ^[1]; ^[2]; ^[1]

University of California, Berkeley, CA (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

The successful use of molecular dyes for solar energy conversion requires efficient charge injection, which in turn requires the formation of states with sufficiently long lifetimes (e.g., triplets). The molecular structure elements that confer this property can be found empirically, however computational predictions using ab initio electronic structure methods are invaluable to identify structure-property relations for dye sensitizers. The primary challenge for simulations to elucidate the electronic and nuclear origins of these properties is a spin-orbit interaction which drives transitions between electronic states. Here, in this work, we present a computational analysis of the spin-orbit corrected linear absorption cross sections and intersystem crossing rate coefficients for a derivative set of phosphonated tris(2,2'-bipyridine)ruthenium(2+) dye molecules. After sampling the ground state vibrational distributions, the predicted linear absorption cross sections indicate that the mixture between singlet and triplet states plays a crucial role in defining the line shape of the metal-to-ligand charge transfer bands in these derivatives. Additionally, an analysis of the intersystem crossing rate coefficients suggests that transitions from the singlet into the triplet manifolds are ultrafast with rate coefficients on the order of 10¹³ s^-1 for each dye molecule.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2460473

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 37 Vol. 128; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (102)

Spin-Orbit Coupling in Molecules Marian, Christel M. Reviews in Computational Chemistry, Vol. 17 https://doi.org/10.1002/0471224413.ch3	book	January 2001
Design-to-Device Approach Affords Panchromatic Co-Sensitized Solar Cells Cooper, Christopher B.; Beard, Edward J.; Vázquez-Mayagoitia, Álvaro Advanced Energy Materials, Vol. 9, Issue 5 https://doi.org/10.1002/aenm.201802820	journal	December 2018
Electron Transfer Reactions in Chemistry: Theory and Experiment (Nobel Lecture) Marcus, Rudolph A. Angewandte Chemie International Edition in English, Vol. 32, Issue 8 https://doi.org/10.1002/anie.199311113	journal	August 1993
Optimizing Dyes for Dye-Sensitized Solar Cells Robertson, Neil Angewandte Chemie International Edition, Vol. 45, Issue 15 https://doi.org/10.1002/anie.200503083	journal	April 2006
Broadband Femtosecond Fluorescence Spectroscopy of [Ru(bpy)3]2+ Cannizzo, Andrea; van Mourik, Frank; Gawelda, Wojciech Angewandte Chemie International Edition, Vol. 45, Issue 19 https://doi.org/10.1002/anie.200600125	journal	May 2006
Charge‐Transfer and Spin‐Flip States: Thriving as Complements Kitzmann, Winald R.; Heinze, Katja Angewandte Chemie International Edition, Vol. 62, Issue 15 https://doi.org/10.1002/anie.202213207	journal	February 2023
Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling Marian, Christel M. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.83	journal	July 2011
Molecular Functionalization of Semiconductor Surfaces Neale, Nathan R.; Pekarek, Ryan T. Springer Handbook of Inorganic Photochemistry https://doi.org/10.1007/978-3-030-63713-2_31	book	June 2022
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran Crespo-Otero, Rachel; Barbatti, Mario Marco Antonio Chaer Nascimento https://doi.org/10.1007/978-3-642-41163-2_9	book	June 2012
Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry Reiher, Markus Theoretical Chemistry Accounts, Vol. 116, Issue 1-3 https://doi.org/10.1007/s00214-005-0003-2	journal	January 2006
Theoretical and Conceptual Framework to Design Efficient Dye-Sensitized Solar Cells (DSSCs): Molecular Engineering by DFT Method Janjua, Muhammad Ramzan Saeed Ashraf; Khan, Muhammad Usman; Khalid, Muhammad Journal of Cluster Science, Vol. 32, Issue 2 https://doi.org/10.1007/s10876-020-01783-x	journal	March 2020
A comprehensive review of dye-sensitized solar cell optimal fabrication conditions, natural dye selection, and application-based future perspectives Baby, Ruby; Nixon, Peter Daniel; Kumar, Nallapaneni Manoj Environmental Science and Pollution Research, Vol. 29, Issue 1 https://doi.org/10.1007/s11356-021-16976-8	journal	October 2021
The restricted active space (RAS) state interaction approach with spin–orbit coupling Malmqvist, Per Åke; Roos, Björn O.; Schimmelpfennig, Bernd Chemical Physics Letters, Vol. 357, Issue 3-4 https://doi.org/10.1016/S0009-2614(02)00498-0	journal	May 2002
Time-dependent density functional theory within the Tamm–Dancoff approximation Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 314, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)01149-5	journal	December 1999
Dye-sensitized solar cells Grätzel, Michael Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 4, Issue 2, p. 145-153 https://doi.org/10.1016/S1389-5567(03)00026-1	journal	October 2003
Synthesis of novel ruthenium sensitizers and their application in dye-sensitized solar cells Nazeeruddin, Md. K.; Klein, C.; Liska, P. Coordination Chemistry Reviews, Vol. 249, Issue 13-14 https://doi.org/10.1016/j.ccr.2005.03.025	journal	July 2005
[Ru(bpy)3]2+∗ revisited. Is it localized or delocalized? How does it decay? Dongare, Prateek; Myron, Brent D. B.; Wang, Li Coordination Chemistry Reviews, Vol. 345 https://doi.org/10.1016/j.ccr.2017.03.009	journal	August 2017
Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water Tavernelli, Ivano; Curchod, Basile F. E.; Rothlisberger, Ursula Chemical Physics, Vol. 391, Issue 1 https://doi.org/10.1016/j.chemphys.2011.03.021	journal	November 2011
Absorption spectrum of isolated tris(2,2′-bipyridine)ruthenium(II) dications in vacuo Kirketerp, Maj-Britt Suhr; Nielsen, Steen Brøndsted International Journal of Mass Spectrometry, Vol. 297, Issue 1-3 https://doi.org/10.1016/j.ijms.2010.05.019	journal	November 2010
Disentangling the 1MLCT transition of [Ru(bpy)3]2+ by Stark absorption spectroscopy Kawamoto, Keisuke; Tamiya, Yudai; Storr, Tim Journal of Photochemistry and Photobiology A: Chemistry, Vol. 353 https://doi.org/10.1016/j.jphotochem.2017.08.025	journal	February 2018
Artificial photosynthesis: Where are we now? Where can we go? House, Ralph L.; Iha, Neyde Yukie Murakami; Coppo, Rodolfo L. Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Vol. 25 https://doi.org/10.1016/j.jphotochemrev.2015.08.002	journal	December 2015
Review on dye-sensitized solar cells (DSSCs): Advanced techniques and research trends Gong, Jiawei; Sumathy, K.; Qiao, Qiquan Renewable and Sustainable Energy Reviews, Vol. 68 https://doi.org/10.1016/j.rser.2016.09.097	journal	February 2017
An overview of the Challenges in the commercialization of dye sensitized solar cells Mozaffari, Samaneh; Nateghi, Mohammad Reza; Zarandi, Mahmood Borhani Renewable and Sustainable Energy Reviews, Vol. 71 https://doi.org/10.1016/j.rser.2016.12.096	journal	May 2017
Prediction of photoelectric properties, especially power conversion efficiency of cells, of IQ1 and derivative dyes in high-efficiency dye-sensitized solar cells Xu, Yongxin; Xu, Xiao; Li, Minjie Solar Energy, Vol. 195 https://doi.org/10.1016/j.solener.2019.11.038	journal	January 2020
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
Influence of Ancillary Ligands in Dye-Sensitized Solar Cells Pashaei, Babak; Shahroosvand, Hashem; Graetzel, Michael Chemical Reviews, Vol. 116, Issue 16 https://doi.org/10.1021/acs.chemrev.5b00621	journal	August 2016
Cosensitization in Dye-Sensitized Solar Cells Cole, Jacqueline M.; Pepe, Giulio; Al Bahri, Othman K. Chemical Reviews, Vol. 119, Issue 12 https://doi.org/10.1021/acs.chemrev.8b00632	journal	April 2019
Excited-State Dynamics of [Ru(^S–Sbpy)(bpy)₂]²⁺ to Form Long-Lived Localized Triplet States Heindl, Moritz; Hongyan, Jiang; Hua, Shao-An Inorganic Chemistry, Vol. 60, Issue 3 https://doi.org/10.1021/acs.inorgchem.0c03163	journal	January 2021
Optimizing the Cosensitization Effect of SQ02 Dye on BP-2 Dye-Sensitized Solar Cells: A Computational Quantum Chemical Study Nabil, Eman; Hasanein, Ahmed A.; Alnoman, Rua B. Journal of Chemical Information and Modeling, Vol. 61, Issue 10 https://doi.org/10.1021/acs.jcim.1c00739	journal	September 2021
Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the ( E )-Azobenzene Spectrum Sršeň, Štěpán; Sita, Jaroslav; Slavíček, Petr Journal of Chemical Theory and Computation, Vol. 16, Issue 10 https://doi.org/10.1021/acs.jctc.0c00579	journal	August 2020
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory Sharma, Prachi; Jenkins, Andrew J.; Scalmani, Giovanni Journal of Chemical Theory and Computation, Vol. 18, Issue 5 https://doi.org/10.1021/acs.jctc.2c00062	journal	April 2022
Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory Lu, Lixin; Hu, Hang; Jenkins, Andrew J. Journal of Chemical Theory and Computation, Vol. 18, Issue 5 https://doi.org/10.1021/acs.jctc.2c00171	journal	April 2022
Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Atkins, Andrew J.; Talotta, Francesco; Freitag, Leon Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00379	journal	August 2017
Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics de Souza, Bernardo; Farias, Giliandro; Neese, Frank Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b00841	journal	February 2019
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space Hu, Hang; Jenkins, Andrew J.; Liu, Hongbin Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.9b01290	journal	April 2020
Vibrational Spectra of the Ruthenium–Tris-Bipyridine Dication and Its Reduced Form in Vacuo Munshi, Musleh Uddin; Martens, Jonathan; Berden, Giel The Journal of Physical Chemistry A, Vol. 124, Issue 12 https://doi.org/10.1021/acs.jpca.0c00888	journal	March 2020
Ruthenium Dye Excitations and Relaxations in Natural Sunlight Cheshire, Thomas P.; Houle, Frances A. The Journal of Physical Chemistry A, Vol. 125, Issue 20 https://doi.org/10.1021/acs.jpca.1c02386	journal	May 2021
Metal-to-Ligand Charge-Transfer Spectrum of a Ru-Bipyridine-Sensitized TiO ₂ Cluster from Embedded Multiconfigurational Excited-State Theory Martirez, John Mark P.; Carter, Emily A. The Journal of Physical Chemistry A, Vol. 125, Issue 23 https://doi.org/10.1021/acs.jpca.1c02628	journal	June 2021
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2′-bipyridine)-Metal Complexes Grotjahn, Robin; Kaupp, Martin The Journal of Physical Chemistry A, Vol. 125, Issue 32 https://doi.org/10.1021/acs.jpca.1c05101	journal	August 2021
Interligand Electron Transfer in Heteroleptic Ruthenium(II) Complexes Occurs on Multiple Time Scales Stark, Charles W.; Schreier, Wolfgang J.; Lucon, Janice The Journal of Physical Chemistry A, Vol. 119, Issue 20 https://doi.org/10.1021/acs.jpca.5b01770	journal	May 2015
Intersystem Crossing Rates of Isolated Fullerenes: Theoretical Calculations Liu, Yuxiu; Lin, Minsong; Zhao, Yi The Journal of Physical Chemistry A, Vol. 121, Issue 5 https://doi.org/10.1021/acs.jpca.6b12352	journal	January 2017
Vibrational Relaxation and Redistribution Dynamics in Ruthenium(II) Polypyridyl-Based Charge-Transfer Excited States: A Combined Ultrafast Electronic and Infrared Absorption Study Brown, Allison M.; McCusker, Catherine E.; Carey, Monica C. The Journal of Physical Chemistry A, Vol. 122, Issue 40 https://doi.org/10.1021/acs.jpca.8b06197	journal	September 2018
Ultrafast Relaxations in Ruthenium Polypyridyl Chromophores Determined by Stochastic Kinetics Simulations Cheshire, Thomas P.; Brennaman, M. Kyle; Giokas, Paul G. The Journal of Physical Chemistry B, Vol. 124, Issue 28 https://doi.org/10.1021/acs.jpcb.0c03110	journal	June 2020
Influence of Different Molecular Design Strategies on Photovoltaic Properties of a Series of Triphenylamine-Based Organic Dyes for Dye-Sensitized Solar Cells: Insights from Theoretical Investigations Heng, Panpan; An, Beibei; Ren, Hehe The Journal of Physical Chemistry C, Vol. 124, Issue 28 https://doi.org/10.1021/acs.jpcc.0c04119	journal	June 2020
First-Principles Approach for Assessing Cold Electron Injection Efficiency of Dye-Sensitized Solar Cell: Elucidation of Mechanism of Charge Injection and Recombination Samanta, Pabitra Narayan; Majumdar, D.; Roszak, Szczepan The Journal of Physical Chemistry C, Vol. 124, Issue 5 https://doi.org/10.1021/acs.jpcc.9b10616	journal	January 2020
Relativistic Orbital-Optimized Density Functional Theory for Accurate Core-Level Spectroscopy Cunha, Leonardo A.; Hait, Diptarka; Kang, Richard The Journal of Physical Chemistry Letters, Vol. 13, Issue 15 https://doi.org/10.1021/acs.jpclett.2c00578	journal	April 2022
Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy) ₃ ] ²⁺ Atkins, Andrew J.; González, Leticia The Journal of Physical Chemistry Letters, Vol. 8, Issue 16 https://doi.org/10.1021/acs.jpclett.7b01479	journal	August 2017
Holistically Optimizing Charge Carrier Dynamics Enables High-Performance Dye-Sensitized Solar Cells and Photodetectors He, Shenghua; Lan, Zhang; Zhang, Bo ACS Applied Materials & Interfaces, Vol. 14, Issue 38 https://doi.org/10.1021/acsami.2c13009	journal	September 2022
Novel Dyes Design Based on First Principles and the Prediction of Energy Conversion Efficiencies of Dye-Sensitized Solar Cells Lin, Chundan; Liu, Yanbing; Wang, Guochen ACS Omega, Vol. 6, Issue 1 https://doi.org/10.1021/acsomega.0c05240	journal	December 2020
Modeling Materials and Processes in Hybrid/Organic Photovoltaics: From Dye-Sensitized to Perovskite Solar Cells De Angelis, Filippo Accounts of Chemical Research, Vol. 47, Issue 11 https://doi.org/10.1021/ar500089n	journal	May 2014
The Douglas–Kroll–Hess Approach Nakajima, Takahito; Hirao, Kimihiko Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200040s	journal	June 2011
Dye-Sensitized Solar Cells Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr900356p	journal	November 2010
Concerning the absorption spectra of the ions M(bpy)32+ (M = Fe, Ru, Os; bpy = 2,2'-bipyridine) Kober, Edward M.; Meyer, Thomas J. Inorganic Chemistry, Vol. 21, Issue 11 https://doi.org/10.1021/ic00141a021	journal	November 1982
On the "intersystem crossing" yields in ruthenium(II) and osmium(II) photosensitizers Demas, J. N.; Taylor, D. G. Inorganic Chemistry, Vol. 18, Issue 11 https://doi.org/10.1021/ic50201a044	journal	November 1979
Ultrafast Fluorescence Detection in Tris(2,2‘-bipyridine)ruthenium(II) Complex in Solution: Relaxation Dynamics Involving Higher Excited States Bhasikuttan, Achikanath C.; Suzuki, Masaya; Nakashima, Satoru Journal of the American Chemical Society, Vol. 124, Issue 28 https://doi.org/10.1021/ja026135h	journal	July 2002
Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency Le Bahers, Tangui; Labat, Frédéric; Pauporté, Thierry Journal of the American Chemical Society, Vol. 133, Issue 20 https://doi.org/10.1021/ja201944g	journal	May 2011
Disentangling the Physical Processes Responsible for the Kinetic Complexity in Interfacial Electron Transfer of Excited Ru(II) Polypyridyl Dyes on TiO ₂ Zigler, David F.; Morseth, Zachary A.; Wang, Li Journal of the American Chemical Society, Vol. 138, Issue 13 https://doi.org/10.1021/jacs.5b12996	journal	March 2016
Finding the Way to Solar Fuels with Dye-Sensitized Photoelectrosynthesis Cells Brennaman, M. Kyle; Dillon, Robert J.; Alibabaei, Leila Journal of the American Chemical Society, Vol. 138, Issue 40 https://doi.org/10.1021/jacs.6b06466	journal	September 2016
Design of Dye Acceptors for Photovoltaics from First-Principles Calculations Meng, Sheng; Kaxiras, Efthimios; Nazeeruddin, Md. K. The Journal of Physical Chemistry C, Vol. 115, Issue 18 https://doi.org/10.1021/jp201646q	journal	April 2011
Structure–Property Relationships in Phosphonate-Derivatized, Ru ^II Polypyridyl Dyes on Metal Oxide Surfaces in an Aqueous Environment Hanson, Kenneth; Brennaman, M. Kyle; Ito, Akitaka The Journal of Physical Chemistry C, Vol. 116, Issue 28 https://doi.org/10.1021/jp304088d	journal	July 2012
Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges Pastore, Mariachiara; Fantacci, Simona; De Angelis, Filippo The Journal of Physical Chemistry C, Vol. 117, Issue 8 https://doi.org/10.1021/jp3095227	journal	January 2013
Spectroscopy and Dynamics of Phosphonate-Derivatized Ruthenium Complexes on TiO ₂ Giokas, Paul G.; Miller, Stephen A.; Hanson, Kenneth The Journal of Physical Chemistry C, Vol. 117, Issue 2 https://doi.org/10.1021/jp310155q	journal	January 2013
Electronic Relaxation in Benzaldehyde Evaluated via TD-DFT and Localized Diabatization: Intersystem Crossings, Conical Intersections, and Phosphorescence Ou, Qi; Subotnik, Joseph E. The Journal of Physical Chemistry C, Vol. 117, Issue 39 https://doi.org/10.1021/jp405574q	journal	September 2013
Effective Nuclear Charges for the First- through Third-Row Transition Metal Elements in Spin−Orbit Calculations Koseki, Shiro; Schmidt, Michael W.; Gordon, Mark S. The Journal of Physical Chemistry A, Vol. 102, Issue 50 https://doi.org/10.1021/jp983453n	journal	December 1998
Dye-sensitized solar cells for efficient power generation under ambient lighting Freitag, Marina; Teuscher, Joël; Saygili, Yasemin Nature Photonics, Vol. 11, Issue 6 https://doi.org/10.1038/nphoton.2017.60	journal	May 2017
Study on Nature-inspired Fractal Design-based Flexible Counter Electrodes for Dye-Sensitized Solar Cells Fabricated using Additive Manufacturing James, Sagil; Contractor, Rinkesh Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-35388-2	journal	November 2018
Ultrafast excited states dynamics of [Ru(bpy)₃]²⁺ dissolved in ionic liquids Borgwardt, Mario; Wilke, Martin; Kiyan, Igor Yu. Physical Chemistry Chemical Physics, Vol. 18, Issue 41 https://doi.org/10.1039/C6CP05655E	journal	January 2016
Dye-sensitized photocathodes for H ₂ evolution Gibson, Elizabeth A. Chemical Society Reviews, Vol. 46, Issue 20 https://doi.org/10.1039/C7CS00322F	journal	January 2017
Dye sensitized photoelectrolysis cells Yun, Sining; Vlachopoulos, Nick; Qurashi, Ahsanulhaq Chemical Society Reviews, Vol. 48, Issue 14 https://doi.org/10.1039/C8CS00987B	journal	January 2019
Molecular engineering strategies for fabricating efficient porphyrin-based dye-sensitized solar cells Zeng, Kaiwen; Tong, Zhangfa; Ma, Lin Energy & Environmental Science, Vol. 13, Issue 6 https://doi.org/10.1039/C9EE04200H	journal	January 2020
Role of coherent nuclear motion in the ultrafast intersystem crossing of ruthenium complexes Kim, JunWoo; Kang, Dong-gu; Kim, Sang Kyu Physical Chemistry Chemical Physics, Vol. 22, Issue 44 https://doi.org/10.1039/D0CP05368F	journal	January 2020
Dye-sensitized solar cells strike back Muñoz-García, Ana Belén; Benesperi, Iacopo; Boschloo, Gerrit Chemical Society Reviews, Vol. 50, Issue 22 https://doi.org/10.1039/D0CS01336F	journal	January 2021
Advanced research trends in dye-sensitized solar cells Kokkonen, Mikko; Talebi, Parisa; Zhou, Jin Journal of Materials Chemistry A, Vol. 9, Issue 17 https://doi.org/10.1039/D1TA00690H	journal	January 2021
The UV absorption of nucleobases: semi-classical ab initio spectra simulations Barbatti, Mario; Aquino, Adelia J. A.; Lischka, Hans Physical Chemistry Chemical Physics, Vol. 12, Issue 19 https://doi.org/10.1039/b924956g	journal	January 2010
Accurate spin–orbit and spin–other-orbit contributions to the g-tensor for transition metal containing systems Van Yperen-De Deyne, A.; Pauwels, E.; Van Speybroeck, V. Physical Chemistry Chemical Physics, Vol. 14, Issue 30 https://doi.org/10.1039/c2cp41086a	journal	January 2012
Applications of metal oxide materials in dye sensitized photoelectrosynthesis cells for making solar fuels: let the molecules do the work Alibabaei, Leila; Luo, Hanlin; House, Ralph L. Journal of Materials Chemistry A, Vol. 1, Issue 13 https://doi.org/10.1039/c2ta00935h	journal	January 2013
Nature of ultrafast dynamics in the lowest-lying singlet excited state of [Ru(bpy)₃]²⁺ Zeng, Chenyu; Li, Yaqi; Zheng, Hangjing Physical Chemistry Chemical Physics, Vol. 26, Issue 8 https://doi.org/10.1039/d3cp03806h	journal	January 2024
Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies Autschbach, Jochen; Ziegler, Tom The Journal of Chemical Physics, Vol. 113, Issue 21 https://doi.org/10.1063/1.1321310	journal	December 2000
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations Neese, Frank The Journal of Chemical Physics, Vol. 122, Issue 3 https://doi.org/10.1063/1.1829047	journal	January 2005
Exact two-component Hamiltonians revisited Liu, Wenjian; Peng, Daoling The Journal of Chemical Physics, Vol. 131, Issue 3 https://doi.org/10.1063/1.3159445	journal	July 2009
Spin-orbit effects on the photophysical properties of Ru(bpy)32+ Heully, Jean-Louis; Alary, Fabienne; Boggio-Pasqua, Martial The Journal of Chemical Physics, Vol. 131, Issue 18 https://doi.org/10.1063/1.3254196	journal	November 2009
The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters Ganyushin, Dmitry; Gilka, Natalie; Taylor, Peter R. The Journal of Chemical Physics, Vol. 132, Issue 14 https://doi.org/10.1063/1.3367718	journal	April 2010
Interligand electron transfer and transition state dynamics in Ru(II)trisbipyridine Malone, R. A.; Kelley, D. F. The Journal of Chemical Physics, Vol. 95, Issue 12 https://doi.org/10.1063/1.461228	journal	December 1991
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules van Lenthe, E.; Snijders, J. G.; Baerends, E. J. The Journal of Chemical Physics, Vol. 105, Issue 15 https://doi.org/10.1063/1.472460	journal	October 1996
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors Ganyushin, Dmitry; Neese, Frank The Journal of Chemical Physics, Vol. 138, Issue 10 https://doi.org/10.1063/1.4793736	journal	March 2013
Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states Closser, Kristina D.; Gessner, Oliver; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 140, Issue 13 https://doi.org/10.1063/1.4869193	journal	April 2014
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods Mai, Sebastian; Müller, Thomas; Plasser, Felix The Journal of Chemical Physics, Vol. 141, Issue 7 https://doi.org/10.1063/1.4892060	journal	August 2014
Configuration interaction singles with spin-orbit coupling: Constructing spin-adiabatic states and their analytical nuclear gradients Bellonzi, Nicole; Medders, Gregory R.; Epifanovsky, Evgeny The Journal of Chemical Physics, Vol. 150, Issue 1 https://doi.org/10.1063/1.5045484	journal	January 2019
Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies Konecny, Lukas; Kadek, Marius; Komorovsky, Stanislav The Journal of Chemical Physics, Vol. 149, Issue 20 https://doi.org/10.1063/1.5051032	journal	November 2018
TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings Bellonzi, Nicole; Alguire, Ethan; Fatehi, Shervin The Journal of Chemical Physics, Vol. 152, Issue 4 https://doi.org/10.1063/1.5126440	journal	January 2020
Review of latest efficient sensitizer in dye-sensitized solar cells Alhorani, Samah; Kumar, Sarvesh; Genwa, Mahaveer AIP Conference Proceedings https://doi.org/10.1063/5.0017041	conference	January 2020
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian The Journal of Chemical Physics, Vol. 155, Issue 8 https://doi.org/10.1063/5.0055522	journal	August 2021
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple Knecht, Stefan; Repisky, Michal; Jensen, Hans Jørgen Aagaard The Journal of Chemical Physics, Vol. 157, Issue 11 https://doi.org/10.1063/5.0095112	journal	September 2022
A quantitative model of charge injection by ruthenium chromophores connecting femtosecond to continuous irradiance conditions Cheshire, Thomas P.; Boodry, Jéa; Kober, Erin A. The Journal of Chemical Physics, Vol. 157, Issue 24 https://doi.org/10.1063/5.0127852	journal	December 2022
Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations Kotaru, Saikiran; Pokhilko, Pavel; Krylov, Anna I. The Journal of Chemical Physics, Vol. 157, Issue 22 https://doi.org/10.1063/5.0130868	journal	December 2022
Direct observation of the ultrafast intersystem crossing in tris(2,2′-bipyridine)ruthenium(II) using femtosecond stimulated Raman spectroscopy Yoon, Sangwoon; Kukura, Philipp; Stuart, Christina M. Molecular Physics, Vol. 104, Issue 8 https://doi.org/10.1080/00268970500525846	journal	April 2006
The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation Talbot, Justin J.; Head-Gordon, Martin; Cotton, Stephen J. Molecular Physics, Vol. 121, Issue 7-8 https://doi.org/10.1080/00268976.2022.2153761	journal	December 2022
Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation Fedorov, Dmitri G.; Koseki, Shiro; Schmidt, Michael W. International Reviews in Physical Chemistry, Vol. 22, Issue 3 https://doi.org/10.1080/0144235032000101743	journal	July 2003
Femtosecond Dynamics of Excited-State Evolution in [Ru(bpy)3]2+ Damrauer, N. H. Science, Vol. 275, Issue 5296 https://doi.org/10.1126/science.275.5296.54	journal	January 1997
Ultrafast Electron Localization Dynamics Following Photo-Induced Charge Transfer Yeh, A. T. Science, Vol. 289, Issue 5481 https://doi.org/10.1126/science.289.5481.935	journal	August 2000
Dye-Sensitized Solar Cells: Fundamentals and Current Status Sharma, Khushboo; Sharma, Vinay; Sharma, S. S. Nanoscale Research Letters, Vol. 13, Issue 1 https://doi.org/10.1186/s11671-018-2760-6	journal	November 2018
[Ru(bpy)3]2+* and other remarkable metal-to-ligand charge transfer (MLCT) excited states Thompson, David W.; Ito, Akitaka; Meyer, Thomas J. Pure and Applied Chemistry, Vol. 85, Issue 7 https://doi.org/10.1351/PAC-CON-13-03-04	journal	June 2013

Similar Records

Ultrafast Relaxations in Ruthenium Polypyridyl Chromophores Determined by Stochastic Kinetics Simulations

Journal Article · Wed Jun 17 20:00:00 EDT 2020 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1638209

Spin-orbit coupling in the intersystem crossing of the ring-opened oxirane biradical

Journal Article · Wed Jul 05 00:00:00 EDT 1995 · International Journal of Quantum Chemistry · OSTI ID:459109

Configuration Mixing Upon Reorganization of Dihedral Angle Induces Rapid Intersystem Crossing in Organic Photoredox catalyst

Journal Article · Mon May 25 20:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1630695

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
dyes and pigments
energy levels
mathematics methods
phase transitions
quantum mechanics

The Role of Spin–Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl Dyes

Citation Formats

References (102)

Similar Records

Related Subjects