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Different flavors of exact-factorization-based mixed quantum-classical methods for multistate dynamics

https://doi.org/10.1039/d3cp03464j

Villaseco_Arribas, Evaristo; Vindel-Zandbergen, Patricia; Roy, Saswata; Maitra, Neepa T (October 2023, Physical Chemistry Chemical Physics)

Coupled electron–ion dynamicsviathe exact factorization approach gives improved mixed quantum classical methods due to trajectory-coupling.
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Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory

https://doi.org/10.1021/acs.jpclett.3c00122

Dar, Davood; Roy, Saswata; Maitra, Neepa T. (April 2023, The Journal of Physical Chemistry Letters)

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Nonadiabatic Dynamics of Hydrogen Tunneling with Nuclear-Electronic Orbital Multistate Density Functional Theory

https://doi.org/10.1021/acs.jctc.2c00938

Yu, Qi; Roy, Saswata; Hammes-Schiffer, Sharon (December 2022, Journal of Chemical Theory and Computation)

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Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory

https://doi.org/10.1021/acs.accounts.1c00516

Tao, Zhen; Yu, Qi; Roy, Saswata; Hammes-Schiffer, Sharon (November 2021, Accounts of Chemical Research)

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Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies

https://doi.org/10.1021/acs.jctc.1c00454

Tao, Zhen; Roy, Saswata; Schneider, Patrick E.; Pavošević, Fabijan; Hammes-Schiffer, Sharon (August 2021, Journal of Chemical Theory and Computation)

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Synthesis of Ln ^II ‐in‐Cryptand Complexes by Chemical Reduction of Ln ^III ‐in‐Cryptand Precursors: Isolation of a Nd ^II ‐in‐Cryptand Complex

https://doi.org/10.1002/anie.202006393

Huh, Daniel N.; Ciccone, Sierra R.; Bekoe, Samuel; Roy, Saswata; Ziller, Joseph W.; Furche, Filipp; Evans, William J. (June 2020, Angewandte Chemie International Edition)

Abstract Lanthanide triflates have been used to incorporate Nd^IIIand Sm^IIIions into the 2.2.2‐cryptand ligand (crypt) to explore their reductive chemistry. The Ln(OTf)₃complexes (Ln=Nd, Sm; OTf=SO₃CF₃) react with crypt in THF to form the THF‐soluble complexes [Ln^III(crypt)(OTf)₂][OTf] with two triflates bound to the metal encapsulated in the crypt. Reduction of these Ln^III‐in‐crypt complexes using KC₈in THF forms the neutral Ln^II‐in‐crypt triflate complexes [Ln^II(crypt)(OTf)₂]. DFT calculations on [Nd^II(crypt)]²⁺], the first Nd^IIcryptand complex, assign a 4f⁴electron configuration to this ion.
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