Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Prampolini, Giacomo; Andersen, Amity; Poulter, Benjamin I.; Khalil, Munira; Govind, Niranjan; Biasin, Elisa; Pastore, Mariachiara

doi:10.1021/acs.jctc.3c01084

Title: Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Journal Article · 11 December 2023 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.3c01084 · OSTI ID:2337513

^[1];

^[2];

^[3];

^[4]; Biasin, Elisa ^[5];

^[6]

National Research Council (CNR) (Italy). Istituto di Chimica dei Composti Organometallici (ICCOM-CNR); Univ. degli Studi di Firenze (Italy)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)
Univ. of Washington, Seattle, WA (United States)
Univ. of Washington, Seattle, WA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Centre National de la Recherche Scientifique (CNRS) (France). Laboratoire de Physique et Chimie Theoriques (LPCT); Universite de Lorraine, Champenoux (France)

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC)₅Fe^III(μ-CN)Ru^II(pyridine)₄(μ-NC)Fe^III(CN)₅]^4–). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Environmental Measurements Laboratory (EML), New York, NY (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Biological and Environmental Research (BER); National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-76RL01830; AC02-05CH11231; AC02-76SF00515; SC0019277; SC0023249

OSTI ID:: 2337513

Report Number(s):: PNNL-SA--193018

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (145)

CHARMM: The biomolecular simulation program Brooks, B. R.; Brooks, C. L.; Mackerell, A. D. Journal of Computational Chemistry, Vol. 30, Issue 10 https://doi.org/10.1002/jcc.21287	journal	July 2009
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution Zeng, Jinzhe; Giese, Timothy J.; Ekesan, Şölen Journal of Chemical Theory and Computation, Vol. 17, Issue 11 https://doi.org/10.1021/acs.jctc.1c00201	journal	October 2021
Potential energy functions for atomic-level simulations of water and organic and biomolecular systems Jorgensen, W. L.; Tirado-Rives, J. Proceedings of the National Academy of Sciences, Vol. 102, Issue 19 https://doi.org/10.1073/pnas.0408037102	journal	May 2005
Luminescent and Redox-Active Polynuclear Transition Metal Complexes ^† Balzani, Vincenzo; Juris, Alberto; Venturi, Margherita Chemical Reviews, Vol. 96, Issue 2 https://doi.org/10.1021/cr941154y	journal	January 1996
Donor−Acceptor Interactions and Electron Transfer in Cyano-Bridged Trinuclear Compounds Alborés, Pablo; Rossi, Melina B.; Baraldo, Luis M. Inorganic Chemistry, Vol. 45, Issue 26 https://doi.org/10.1021/ic061202k	journal	November 2006
Computer Simulation of Solid and Liquid Benzene with an Atomistic Interaction Potential Derived from ab Initio Calculations Cacelli, Ivo; Cinacchi, Giorgio; Prampolini, Giacomo Journal of the American Chemical Society, Vol. 126, Issue 43 https://doi.org/10.1021/ja046642u	journal	November 2004
Adaptive machine learning framework to accelerate ab initio molecular dynamics Botu, Venkatesh; Ramprasad, Rampi International Journal of Quantum Chemistry, Vol. 115, Issue 16 https://doi.org/10.1002/qua.24836	journal	December 2014
An automated approach for the parameterization of accurate intermolecular force‐fields: Pyridine as a case study Cacelli, Ivo; Cimoli, Antonella; Livotto, Paolo Roberto Journal of Computational Chemistry, Vol. 33, Issue 10 https://doi.org/10.1002/jcc.22937	journal	February 2012
Modeling Molecular Emitters in Organic Light-Emitting Diodes with the Quantum Mechanical Bespoke Force Field Yang, Lupeng; Horton, Joshua T.; Payne, Michael C. Journal of Chemical Theory and Computation, Vol. 17, Issue 8 https://doi.org/10.1021/acs.jctc.1c00135	journal	July 2021
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Spectroscopic studies of preferential and asymmetric solvation in substituted cyanoiron(II) complexes Toma, Henrique E.; Takasugi, Maria S. Journal of Solution Chemistry, Vol. 12, Issue 8 https://doi.org/10.1007/BF01150847	journal	August 1983
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements Dolg, M.; Wedig, U.; Stoll, H. The Journal of Chemical Physics, Vol. 86, Issue 2 https://doi.org/10.1063/1.452288	journal	January 1987
Universal QM/MM approaches for general nanoscale applications Csizi, Katja‐Sophia; Reiher, Markus WIREs Computational Molecular Science, Vol. 13, Issue 4 https://doi.org/10.1002/wcms.1656	journal	February 2023
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
Ligand Rotation Distinguishes First- and Second-Generation Ruthenium Metathesis Catalysts Adlhart, Christian; Chen, Peter Angewandte Chemie International Edition, Vol. 41, Issue 23 https://doi.org/10.1002/1521-3773(20021202)41:23<4484::aid-anie4484>3.0.co;2-q	journal	December 2002
QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon Journal of Computational Chemistry, Vol. 36, Issue 13 https://doi.org/10.1002/jcc.23877	journal	March 2015
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations Sen, Saumik; Kar, Rajiv K.; Borin, Veniamin A. WIREs Computational Molecular Science, Vol. 12, Issue 1 https://doi.org/10.1002/wcms.1562	journal	July 2021
A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes’ reactivity Lunghi, Alessandro; Sanvito, Stefano Science Advances, Vol. 5, Issue 5 https://doi.org/10.1126/sciadv.aaw2210	journal	May 2019
Simulating Ru L ₃ -Edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers Van Kuiken, Benjamin E.; Valiev, Marat; Daifuku, Stephanie L. The Journal of Physical Chemistry A, Vol. 117, Issue 21 https://doi.org/10.1021/jp401020j	journal	May 2013
A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500573f	journal	September 2014
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
Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations Zederkof, Diana Bregenholt; Møller, Klaus B.; Nielsen, Martin M. Journal of the American Chemical Society, Vol. 144, Issue 28 https://doi.org/10.1021/jacs.2c04505	journal	July 2022
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations Segalina, Alekos; Lebègue, Sébastien; Rocca, Dario Journal of Chemical Theory and Computation, Vol. 17, Issue 8 https://doi.org/10.1021/acs.jctc.1c00354	journal	July 2021
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
The Amber biomolecular simulation programs Case, David A.; Cheatham, Thomas E.; Darden, Tom Journal of Computational Chemistry, Vol. 26, Issue 16 https://doi.org/10.1002/jcc.20290	journal	January 2005
Two-dimensional vibrational-electronic spectroscopy Courtney, Trevor L.; Fox, Zachary W.; Slenkamp, Karla M. The Journal of Chemical Physics, Vol. 143, Issue 15 https://doi.org/10.1063/1.4932983	journal	October 2015
Measuring Coherently Coupled Intramolecular Vibrational and Charge-Transfer Dynamics with Two-Dimensional Vibrational–Electronic Spectroscopy Courtney, Trevor L.; Fox, Zachary W.; Estergreen, Laura The Journal of Physical Chemistry Letters, Vol. 6, Issue 7 https://doi.org/10.1021/acs.jpclett.5b00356	journal	March 2015
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field Cygan, Randall T.; Liang, Jian-Jie; Kalinichev, Andrey G. The Journal of Physical Chemistry B, Vol. 108, Issue 4 https://doi.org/10.1021/jp0363287	journal	January 2004
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks Vanduyfhuys, Louis; Vandenbrande, Steven; Wieme, Jelle Journal of Computational Chemistry, Vol. 39, Issue 16 https://doi.org/10.1002/jcc.25173	journal	February 2018
Fine Tuning of the Electronic Coupling between Metal Centers in Cyano-Bridged Mixed-Valent Trinuclear Complexes Alborés, Pablo; Slep, Leonardo D.; Weyhermüller, Thomas Inorganic Chemistry, Vol. 43, Issue 21 https://doi.org/10.1021/ic0493649	journal	September 2004
Comparing classical approaches with empirical or quantum-mechanically derived force fields for the simulation electronic lineshapes: application to coumarin dyes Cerezo, Javier; Santoro, Fabrizio; Prampolini, Giacomo Theoretical Chemistry Accounts, Vol. 135, Issue 5 https://doi.org/10.1007/s00214-016-1888-7	journal	May 2016
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
Electronic coupling between remote metal centers in cyanobridged polynuclear complexes Scandola, F.; Argazzi, R.; Bignozzi, C. A. Coordination Chemistry Reviews, Vol. 125, Issue 1-2 https://doi.org/10.1016/0010-8545(93)85025-y	journal	May 1993
Energy-adjustedab initio pseudopotentials for the second and third row transition elements Andrae, D.; H�u�ermann, U.; Dolg, M. Theoretica Chimica Acta, Vol. 77, Issue 2 https://doi.org/10.1007/bf01114537	journal	January 1990
Intervalence Charge Transfer (IVCT) in Trinuclear and Tetranuclear Complexes of Iron, Ruthenium, and Osmium D'Alessandro, Deanna M.; Keene, F. Richard Chemical Reviews, Vol. 106, Issue 6 https://doi.org/10.1021/cr050010o	journal	June 2006
Linear solvation energy relationships. 7. Correlations between the solvent-donicity and acceptor-number scales and the solvatochromic parameters .pi.*, .alpha., and .beta. Taft, R. W.; Pienta, Norbert J.; Kamlet, Mortimer J. The Journal of Organic Chemistry, Vol. 46, Issue 4 https://doi.org/10.1021/jo00317a004	journal	February 1981
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Femtosecond X-ray Spectroscopy Directly Quantifies Transient Excited-State Mixed Valency Liekhus-Schmaltz, Chelsea; Fox, Zachary W.; Andersen, Amity The Journal of Physical Chemistry Letters, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jpclett.1c03613	journal	January 2022
Reversible Solid State Redox of an Octacyanometallate-Bridged Coordination Polymer by Electrochemical Ion Insertion/Extraction Okubo, Masashi; Kagesawa, Koichi; Mizuno, Yoshifumi Inorganic Chemistry, Vol. 52, Issue 7 https://doi.org/10.1021/ic302364d	journal	March 2013
Spectroscopy in Complex Environments from QM–MM Simulations Morzan, Uriel N.; Alonso de Armiño, Diego J.; Foglia, Nicolás O. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.8b00026	journal	February 2018
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview Riniker, Sereina Journal of Chemical Information and Modeling, Vol. 58, Issue 3 https://doi.org/10.1021/acs.jcim.8b00042	journal	February 2018
Sequential Bending and Twisting around C–C Single Bonds by Mechanical Lifting of a Pre-Adsorbed Polymer Pawlak, Rémy; Vilhena, J. G.; D’Astolfo, Philipp Nano Letters, Vol. 20, Issue 1 https://doi.org/10.1021/acs.nanolett.9b04418	journal	December 2019
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
Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo Journal of Chemical Theory and Computation, Vol. 10, Issue 9 https://doi.org/10.1021/ct5004675	journal	July 2014
Current trends and future challenges in the experimental, theoretical and computational analysis of intervalence charge transfer (IVCT) transitions D'Alessandro, Deanna M.; Keene, F. Richard Chemical Society Reviews https://doi.org/10.1039/b514590m	journal	January 2006
Structure and Dynamics of Ferrocyanide and Ferricyanide Anions in Water and Heavy Water: An Insight by MD Simulations and 2D IR Spectroscopy Prampolini, Giacomo; Yu, Pengyun; Pizzanelli, Silvia The Journal of Physical Chemistry B, Vol. 118, Issue 51 https://doi.org/10.1021/jp511391b	journal	December 2014
Artificial Photosynthetic Systems Based on [FeFe]-Hydrogenase Mimics: the Road to High Efficiency for Light-Driven Hydrogen Evolution Wang, Feng; Wang, Wen-Guang; Wang, Hong-Yan ACS Catalysis, Vol. 2, Issue 3 https://doi.org/10.1021/cs200458b	journal	February 2012
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 McLean, A. D.; Chandler, G. S. The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648 https://doi.org/10.1063/1.438980	journal	May 1980
Active learning accelerates ab initio molecular dynamics on reactive energy surfaces Ang, Shi Jun; Wang, Wujie; Schwalbe-Koda, Daniel Chem, Vol. 7, Issue 3 https://doi.org/10.1016/j.chempr.2020.12.009	journal	March 2021
Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN) ₄ ] ²⁻ Kjær, Kasper S.; Kunnus, Kristjan; Harlang, Tobias C. B. Physical Chemistry Chemical Physics, Vol. 20, Issue 6 https://doi.org/10.1039/C7CP07838B	journal	January 2018
Predicting Solvent Effects on S_N2 Reaction Rates: Comparison of QM/MM, Implicit, and MM Explicit Solvent Models Taylor, Mackenzie; Yu, Haibo; Ho, Junming The Journal of Physical Chemistry B, Vol. 126, Issue 44 https://doi.org/10.1021/acs.jpcb.2c06000	journal	October 2022
Solvatochromic and Ionochromic Effects of Iron(II)bis(1,10-phenanthroline)dicyano: a Theoretical Study Georgieva, Ivelina; Aquino, Adélia J. A.; Trendafilova, Natasha Inorganic Chemistry, Vol. 49, Issue 4 https://doi.org/10.1021/ic9020299	journal	February 2010
Ab Initio Molecular Dynamics Simulations of Methylammonium Lead Iodide Perovskite Degradation by Water Mosconi, Edoardo; Azpiroz, Jon M.; De Angelis, Filippo Chemistry of Materials, Vol. 27, Issue 13 https://doi.org/10.1021/acs.chemmater.5b01991	journal	June 2015
Ab Initio Molecular Dynamics Computation of the Infrared Spectrum of Aqueous Uracil Gaigeot, Marie-Pierre; Sprik, Michiel The Journal of Physical Chemistry B, Vol. 107, Issue 38 https://doi.org/10.1021/jp034788u	journal	September 2003
Canonical sampling through velocity rescaling Bussi, Giovanni; Donadio, Davide; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2408420	journal	January 2007
Could Quantum Mechanical Properties Be Reflected on Classical Molecular Dynamics? The Case of Halogenated Organic Compounds of Biological Interest Santos, Lucas de Azevedo; Prandi, Ingrid G.; Ramalho, Teodorico C. Frontiers in Chemistry, Vol. 7 https://doi.org/10.3389/fchem.2019.00848	journal	December 2019
Modeling absorption and fluorescence solvatochromism with QM/Classical approaches Mennucci, Benedetta International Journal of Quantum Chemistry, Vol. 115, Issue 18 https://doi.org/10.1002/qua.24889	journal	February 2015
Investigating vibrational anharmonic couplings in cyanide-bridged transition metal mixed valence complexes using two-dimensional infrared spectroscopy Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E. The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4866294	journal	February 2014
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
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8001614	journal	July 2008
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit Pronk, Sander; Páll, Szilárd; Schulz, Roland Bioinformatics, Vol. 29, Issue 7 https://doi.org/10.1093/bioinformatics/btt055	journal	February 2013
Accuracy of Quantum Mechanically Derived Force-Fields Parameterized from Dispersion-Corrected DFT Data: The Benzene Dimer as a Prototype for Aromatic Interactions Prampolini, Giacomo; Livotto, Paolo Roberto; Cacelli, Ivo Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00642	journal	October 2015
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries Alecu, I. M.; Zheng, Jingjing; Zhao, Yan Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100326h	journal	August 2010
Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal–metal interaction Tanaka, Yuya; Kato, Yuya; Sugimoto, Kaho Chemical Science, Vol. 12, Issue 12 https://doi.org/10.1039/D0SC06613C	journal	January 2021
Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics Gaillac, Romain; Pullumbi, Pluton; Bennett, Thomas D. Chemistry of Materials, Vol. 32, Issue 18 https://doi.org/10.1021/acs.chemmater.0c02950	journal	August 2020
Photocatalytic Hydrogen Evolution from Rhenium(I) Complexes to [FeFe] Hydrogenase Mimics in Aqueous SDS Micellar Systems: A Biomimetic Pathway Wang, Hong-Yan; Wang, Wen-Guang; Si, Gang Langmuir, Vol. 26, Issue 12 https://doi.org/10.1021/la101322s	journal	May 2010
Reversible Electron Transfer in a Linear {Fe₂Co} Trinuclear Complex Induced by Thermal Treatment and Photoirraditaion Liu, Tao; Dong, Da‐Peng; Kanegawa, Shinji Angewandte Chemie International Edition, Vol. 51, Issue 18 https://doi.org/10.1002/anie.201201305	journal	March 2012
Environmental Effects on Guanine-Thymine Mispair Tautomerization Explored with Quantum Mechanical/Molecular Mechanical Free Energy Simulations Li, Pengfei; Rangadurai, Atul; Al-Hashimi, Hashim M. Journal of the American Chemical Society, Vol. 142, Issue 25 https://doi.org/10.1021/jacs.0c03774	journal	May 2020
Charge-displacement analysis for excited states Ronca, Enrico; Pastore, Mariachiara; Belpassi, Leonardo The Journal of Chemical Physics, Vol. 140, Issue 5 https://doi.org/10.1063/1.4863411	journal	February 2014
Electronic Coherence, Vibrational Coherence, and Solvent Degrees of Freedom in the Femtosecond Spectroscopy of Mixed-Valence Metal Dimers in H2O and D2O Reid, Philip J.; Silva, Carlos; Barbara, Paul F. The Journal of Physical Chemistry, Vol. 99, Issue 9 https://doi.org/10.1021/j100009a019	journal	March 1995
Chemical control of competing electron transfer pathways in iron tetracyano-polypyridyl photosensitizers Kunnus, Kristjan; Li, Lin; Titus, Charles J. Chemical Science, Vol. 11, Issue 17 https://doi.org/10.1039/C9SC06272F	journal	January 2020
Predicting Spontaneous Orientational Self-Assembly: In Silico Design of Materials with Quantum Mechanically Derived Force Fields Prampolini, Giacomo; Greff da Silveira, Leandro; Vilhena, J. G. The Journal of Physical Chemistry Letters, Vol. 13, Issue 1 https://doi.org/10.1021/acs.jpclett.1c03517	journal	December 2021
Light-Driven Water Oxidation with Metal Hexacyanometallate Heterogeneous Catalysts Goberna-Ferrón, Sara; Hernández, Willinton Y.; Rodríguez-García, Barbara ACS Catalysis, Vol. 4, Issue 6 https://doi.org/10.1021/cs500298e	journal	April 2014
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
Influence of Solvent on the Spectroscopic Properties of Cyano Complexes of Ruthenium(II) Timpson, Cliff J.; Bignozzi, Carlo A.; Sullivan, B. Patrick The Journal of Physical Chemistry, Vol. 100, Issue 8 https://doi.org/10.1021/jp953179m	journal	January 1996
Developing Consistent Molecular Dynamics Force Fields for Biological Chromophores via Force Matching Claridge, Kirsten; Troisi, Alessandro The Journal of Physical Chemistry B, Vol. 123, Issue 2 https://doi.org/10.1021/acs.jpcb.8b10746	journal	December 2018
Comparative absorption, electroabsorption and electrochemical studies of intervalence electron transfer and electronic coupling in cyanide-bridged bimetallic systems: ancillary ligand effects Vance, Fredrick W.; Slone, Robert V.; Stern, Charlotte L. Chemical Physics, Vol. 253, Issue 2-3 https://doi.org/10.1016/S0301-0104(99)00400-0	journal	March 2000
Scalable molecular dynamics on CPU and GPU architectures with NAMD Phillips, James C.; Hardy, David J.; Maia, Julio D. C. The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0014475	journal	July 2020
A general forcefield for accurate phonon properties of metal–organic frameworks Bristow, Jessica K.; Skelton, Jonathan M.; Svane, Katrine L. Physical Chemistry Chemical Physics, Vol. 18, Issue 42 https://doi.org/10.1039/C6CP05106E	journal	January 2016
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J. Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d	journal	February 2012
Structural and electronic responses of coordination compounds to changes in the molecule and molecular environment Linert, Wolfgang; Gutmann, Viktor Coordination Chemistry Reviews, Vol. 117 https://doi.org/10.1016/0010-8545(92)80023-k	journal	July 1992
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Photoinitiated electron collection in polyazine chromophores coupled to water reduction catalysts for solar H2 production Manbeck, Gerald F.; Brewer, Karen J. Coordination Chemistry Reviews, Vol. 257, Issue 9-10 https://doi.org/10.1016/j.ccr.2012.10.019	journal	May 2013
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
Tinker 8: Software Tools for Molecular Design Rackers, Joshua A.; Wang, Zhi; Lu, Chao Journal of Chemical Theory and Computation, Vol. 14, Issue 10 https://doi.org/10.1021/acs.jctc.8b00529	journal	August 2018
BuRNN: Buffer Region Neural Network Approach for Polarizable-Embedding Neural Network/Molecular Mechanics Simulations Lier, Bettina; Poliak, Peter; Marquetand, Philipp The Journal of Physical Chemistry Letters, Vol. 13, Issue 17 https://doi.org/10.1021/acs.jpclett.2c00654	journal	April 2022
Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods Abedi, Mostafa; Levi, Gianluca; Zederkof, Diana B. Physical Chemistry Chemical Physics, Vol. 21, Issue 7 https://doi.org/10.1039/C8CP06567E	journal	January 2019
Flexible Superlubricity Unveiled in Sidewinding Motion of Individual Polymeric Chains Vilhena, J. G.; Pawlak, Rémy; D’Astolfo, Philipp Physical Review Letters, Vol. 128, Issue 21 https://doi.org/10.1103/PhysRevLett.128.216102	journal	May 2022
Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution Segalina, Alekos; Cerezo, Javier; Prampolini, Giacomo Journal of Chemical Theory and Computation, Vol. 16, Issue 11 https://doi.org/10.1021/acs.jctc.0c00919	journal	October 2020
Iron’s Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex Diez-Cabanes, Valentin; Prampolini, Giacomo; Francés-Monerris, Antonio Molecules, Vol. 25, Issue 13 https://doi.org/10.3390/molecules25133084	journal	July 2020
Hydrogen Activation by Biomimetic [NiFe]-Hydrogenase Model Containing Protected Cyanide Cofactors Manor, Brian C.; Rauchfuss, Thomas B. Journal of the American Chemical Society, Vol. 135, Issue 32 https://doi.org/10.1021/ja404580r	journal	July 2013
Molecular dynamics with coupling to an external bath Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F. The Journal of Chemical Physics, Vol. 81, Issue 8 https://doi.org/10.1063/1.448118	journal	October 1984
Simulating the solvation structure of low- and high-spin [Fe(bpy)₃]²⁺: long-range dispersion and many-body effects Zulfikri, Habiburrahman; Pápai, Mátyás; Dohn, Asmus Ougaard Physical Chemistry Chemical Physics, Vol. 24, Issue 27 https://doi.org/10.1039/D2CP00892K	journal	January 2022
Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT Prampolini, Giacomo; Ingrosso, Francesca; Segalina, Alekos Journal of Chemical Theory and Computation, Vol. 15, Issue 1 https://doi.org/10.1021/acs.jctc.8b01031	journal	November 2018
Molecular mixed-valence cyanide bridged CoIII–FeII complexes Bernhardt, P.; Bozoglian, F.; Macpherson, B. Coordination Chemistry Reviews, Vol. 249, Issue 17-18 https://doi.org/10.1016/j.ccr.2004.11.014	journal	September 2005
Artificial hydrogenases: biohybrid and supramolecular systems for catalytic hydrogen production or uptake Caserta, Giorgio; Roy, Souvik; Atta, Mohamed Current Opinion in Chemical Biology, Vol. 25 https://doi.org/10.1016/j.cbpa.2014.12.018	journal	April 2015
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Preface: Special Topic: From Quantum Mechanics to Force Fields Piquemal, Jean-Philip; Jordan, Kenneth D. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.5008887	journal	October 2017
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
Structural and Photophysical Properties of Coordination Networks Combining [Ru(bipy)(CN)₄]²^- Anions and Lanthanide(III) Cations: Rates of Photoinduced Ru-to-Lanthanide Energy Transfer and Sensitized Near-Infrared Luminescence Davies, Graham M.; Pope, Simon J. A.; Adams, Harry Inorganic Chemistry, Vol. 44, Issue 13 https://doi.org/10.1021/ic050512k	journal	May 2005
Insights into the Explicit Mechanism and Dynamic Rate of Regeneration of Sensitizing Organic Dyes by Transition-Metal Redox Mediators in Solar Cells Using Ab Initio Molecular Dynamics He, Lanlan; Guo, Yu; Kloo, Lars ACS Applied Energy Materials, Vol. 5, Issue 12 https://doi.org/10.1021/acsaem.2c02431	journal	December 2022
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces König, Gerhard; Riniker, Sereina Interface Focus, Vol. 10, Issue 6 https://doi.org/10.1098/rsfs.2019.0121	journal	October 2020
Femtosecond experiments and absolute rate calculations on intervalence electron transfer of mixed‐valence compounds Tominaga, Keisuke; Kliner, Dahv A. V.; Johnson, Alan E. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464344	journal	January 1993
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy) ₃ ] ²⁺ in Water Moret, Marc-Etienne; Tavernelli, Ivano; Rothlisberger, Ursula The Journal of Physical Chemistry B, Vol. 113, Issue 22 https://doi.org/10.1021/jp900147r	journal	May 2009
From quantum mechanics to force fields: new methodologies for the classical simulation of complex systems Piquemal, Jean-Philip; Jordan, Kenneth D. Theoretical Chemistry Accounts, Vol. 131, Issue 4 https://doi.org/10.1007/s00214-012-1207-x	journal	March 2012
Contemporary Issues in Electron Transfer Research Barbara, Paul F.; Meyer, Thomas J.; Ratner, Mark A. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp9605663	journal	January 1996
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms Cerezo, Javier; Prampolini, Giacomo; Cacelli, Ivo Theoretical Chemistry Accounts, Vol. 137, Issue 6 https://doi.org/10.1007/s00214-018-2254-8	journal	May 2018
Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy) ₃ ] ²⁺ in Aqueous Solution Moret, Marc-Etienne; Tavernelli, Ivano; Chergui, Majed Chemistry - A European Journal, Vol. 16, Issue 20 https://doi.org/10.1002/chem.201000184	journal	April 2010
Accurate Quantum-Mechanically Derived Force-Fields through a Fragment-Based Approach: Balancing Specificity and Transferability in the Prediction of Self-Assembly in Soft Matter Greff da Silveira, Leandro; Livotto, Paolo Roberto; Padula, Daniele Journal of Chemical Theory and Computation, Vol. 18, Issue 11 https://doi.org/10.1021/acs.jctc.2c00747	journal	October 2022
The electronic spectrum of Fe2+ ion in aqueous solution: A sequential Monte Carlo/quantum mechanical study Aguilar, Charles M.; De Almeida, Wagner B.; Rocha, Willian R. Chemical Physics Letters, Vol. 449, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.10.063	journal	November 2007
Comprehensive Experimental and Computational Spectroscopic Study of Hexacyanoferrate Complexes in Water: From Infrared to X-ray Wavelengths Ross, Matthew; Andersen, Amity; Fox, Zachary W. The Journal of Physical Chemistry B, Vol. 122, Issue 19 https://doi.org/10.1021/acs.jpcb.7b12532	journal	April 2018
Solvent Switching of Intramolecular Energy Transfer in Bichromophoric Systems: Photophysics of (2,2‘-Bipyridine)tetracyanoruthenate(II)/Pyrenyl Complexes Indelli, M. T.; Ghirotti, M.; Prodi, A. Inorganic Chemistry, Vol. 42, Issue 18 https://doi.org/10.1021/ic034185x	journal	September 2003
High Power Density of One-Compartment H₂O₂ Fuel Cells Using Pyrazine-Bridged Fe[M^C(CN)₄] (M^C = Pt²⁺ and Pd²⁺) Complexes as the Cathode Yamada, Yusuke; Yoneda, Masaki; Fukuzumi, Shunichi Inorganic Chemistry, Vol. 53, Issue 3 https://doi.org/10.1021/ic403008d	journal	January 2014
Automated Parameterization of Quantum Mechanically Derived Force Fields for Soft Materials and Complex Fluids: Development and Validation Vilhena, J. G.; Greff da Silveira, Leandro; Livotto, Paolo Roberto Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00213	journal	June 2021
MOF-FF - A flexible first-principles derived force field for metal-organic frameworks Bureekaew, Sareeya; Amirjalayer, Saeed; Tafipolsky, Maxim physica status solidi (b), Vol. 250, Issue 6 https://doi.org/10.1002/pssb.201248460	journal	March 2013
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance Ko, Hsin-Yu; Jia, Junteng; Santra, Biswajit Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.9b01167	journal	February 2020
Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity March, Anne Marie; Doumy, Gilles; Andersen, Amity The Journal of Chemical Physics, Vol. 151, Issue 14 https://doi.org/10.1063/1.5117318	journal	October 2019
Syntheses and Characterization of Ruthenium(II) Tetrakis(Pyridine) Complexes. An Advanced Coordination Chemistry Experiment or Mini-Project Coe, Benjamin J. Journal of Chemical Education, Vol. 81, Issue 5 https://doi.org/10.1021/ed081p718	journal	May 2004
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Photocatalytic Hydroxylation of Benzene by Dioxygen to Phenol with a Cyano-Bridged Complex Containing Fe^II and Ru^II Incorporated in Mesoporous Silica–Alumina Aratani, Yusuke; Oyama, Kohei; Suenobu, Tomoyoshi Inorganic Chemistry, Vol. 55, Issue 12 https://doi.org/10.1021/acs.inorgchem.5b02909	journal	June 2016
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Probing the Electronic Properties of a Trinuclear Molecular Wire Involving Isocyanoferrocene and Iron(II) Phthalocyanine Motifs Nemykin, Victor N.; Purchel, Anatolii A.; Spaeth, Andrew D. Inorganic Chemistry, Vol. 52, Issue 19 https://doi.org/10.1021/ic4011423	journal	August 2013
Parametrization and Validation of Intramolecular Force Fields Derived from DFT Calculations Cacelli, Ivo; Prampolini, Giacomo Journal of Chemical Theory and Computation, Vol. 3, Issue 5 https://doi.org/10.1021/ct700113h	journal	August 2007
Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data Barone, Vincenzo; Cacelli, Ivo; De Mitri, Nicola Physical Chemistry Chemical Physics, Vol. 15, Issue 11 https://doi.org/10.1039/c3cp44179b	journal	January 2013
Exploiting the quantum mechanically derived force field for functional materials simulations Odinokov, Alexey; Yakubovich, Alexander; Son, Won-Joon npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00628-z	journal	September 2021
Metal Ion Modeling Using Classical Mechanics Li, Pengfei; Merz, Kenneth M. Chemical Reviews, Vol. 117, Issue 3 https://doi.org/10.1021/acs.chemrev.6b00440	journal	January 2017
Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins Vennelakanti, Vyshnavi; Nazemi, Azadeh; Mehmood, Rimsha Current Opinion in Structural Biology, Vol. 72 https://doi.org/10.1016/j.sbi.2021.07.004	journal	February 2022
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms Schade, Robert; Kenter, Tobias; Elgabarty, Hossam Parallel Computing, Vol. 111 https://doi.org/10.1016/j.parco.2022.102920	journal	July 2022
Practical Aspects of Free-Energy Calculations: A Review Hansen, Niels; van Gunsteren, Wilfred F. Journal of Chemical Theory and Computation, Vol. 10, Issue 7 https://doi.org/10.1021/ct500161f	journal	June 2014
Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals Iftimie, Radu; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 122, Issue 21 https://doi.org/10.1063/1.1908950	journal	June 2005
Unconventional two-step spin relaxation dynamics of [Re(CO) ₃ (im)(phen)] ⁺ in aqueous solution Mai, Sebastian; González, Leticia Chemical Science, Vol. 10, Issue 44 https://doi.org/10.1039/C9SC03671G	journal	January 2019
Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics Prampolini, Giacomo; Ingrosso, Francesca; Cerezo, Javier The Journal of Physical Chemistry Letters, Vol. 10, Issue 11 https://doi.org/10.1021/acs.jpclett.9b00944	journal	May 2019
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Machine learning molecular dynamics for the simulation of infrared spectra Gastegger, Michael; Behler, Jörg; Marquetand, Philipp Chemical Science, Vol. 8, Issue 10 https://doi.org/10.1039/C7SC02267K	journal	January 2017
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
QM/MM nonadiabatic dynamics simulation on ultrafast excited-state relaxation in osmium(II) compounds in solution Fang, Ye-Guang; Peng, Ling-Ya; Liu, Xiang-Yang Computational and Theoretical Chemistry, Vol. 1155 https://doi.org/10.1016/j.comptc.2019.03.025	journal	May 2019
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost Smith, J. S.; Isayev, O.; Roitberg, A. E. Chemical Science, Vol. 8, Issue 4 https://doi.org/10.1039/C6SC05720A	journal	January 2017
Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer Biasin, Elisa; Fox, Zachary W.; Andersen, Amity Nature Chemistry, Vol. 13, Issue 4 https://doi.org/10.1038/s41557-020-00629-3	journal	February 2021
Tailoring mixed-valence CoIII/FeII complexes for their potential use as sensitizers in dye sensitized solar cells Bernhardt, Paul V.; Boschloo, Gerrit K.; Bozoglian, Fernando New Journal of Chemistry, Vol. 32, Issue 4 https://doi.org/10.1039/b716855a	journal	January 2008
Metal–Organic Frameworks and Self-Assembled Supramolecular Coordination Complexes: Comparing and Contrasting the Design, Synthesis, and Functionality of Metal–Organic Materials Cook, Timothy R.; Zheng, Yao-Rong; Stang, Peter J. Chemical Reviews, Vol. 113, Issue 1 https://doi.org/10.1021/cr3002824	journal	November 2012
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems Böselt, Lennard; Thürlemann, Moritz; Riniker, Sereina Journal of Chemical Theory and Computation, Vol. 17, Issue 5 https://doi.org/10.1021/acs.jctc.0c01112	journal	April 2021

Similar Records

Molecular dynamics and simulations study on the vibrational and electronic solvatochromism of benzophenone

Journal Article · 2016 · Journal of Chemical Physics · OSTI ID:22493729

Ravi Kumar, Venkatraman; Umapathy, Siva; Verma, Chandra

Electronic coupling in cyano-bridged ruthenium polypyridine complexes and role of electronic effects on cyanide stretching frequencies

Journal Article · 1992 · Inorganic Chemistry; (United States) · OSTI ID:6904319

Bignozzi, C A; Argazzi, R; Scandola, F; +3 more

Elucidating the mechanism of photochemical CO₂ reduction to CO using a cyanide-bridged di-manganese complex

Journal Article · 2022 · Dalton Transactions · OSTI ID:1906364

Cohen, Kailyn Y.; Reinhold, Adam; Evans, Rebecca; +5 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
alcohols
chemical calculations
ligands
molecules
solvents

Title: Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Citation Formats

References (145)

Similar Records

Related Subjects