Solvated Nuclear–Electronic Orbital Structure and DynamicsClick to copy article linkArticle link copied!
- Andrew WildmanAndrew WildmanDepartment of Chemistry, University of Washington, Seattle, Washington 98195, United StatesMore by Andrew Wildman
- Zhen TaoZhen TaoDepartment of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United StatesMore by Zhen Tao
- Luning ZhaoLuning ZhaoDepartment of Chemistry, University of Washington, Seattle, Washington 98195, United StatesMore by Luning Zhao
- Sharon Hammes-Schiffer*Sharon Hammes-Schiffer*Email: [email protected]Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United StatesMore by Sharon Hammes-Schiffer
- Xiaosong Li*Xiaosong Li*Email: [email protected]Department of Chemistry, University of Washington, Seattle, Washington 98195, United StatesPacific Northwest National Laboratory, Richland, Washington 99354, United StatesMore by Xiaosong Li
Abstract
Nonadiabatic dynamical processes such as proton-coupled electron transfer and excited state intramolecular proton transfer have been the subject of much research. One of the promising theoretical methods to describe these processes is the nuclear–electronic orbital (NEO) approach. This approach inherently accounts for nuclear quantum effects within quantum chemistry calculations, and it has recently been extended to directly simulate nonadiabatic processes with the development of real-time NEO methods. These processes can also be significantly dependent on the surrounding chemical environment, however, and capturing the effects of the environment is often necessary for analyzing experimentally relevant systems. This work couples the NEO density functional theory and real-time time-dependent density functional theory approaches with solvation through the polarizable continuum model. The effects of this coupling are investigated for ground state properties, solvent-dependent vibrational frequencies, and direct excited state intramolecular proton transfer dynamics.
Cited By
This article is cited by 7 publications.
- Eleftherios Lambros, Benjamin Link, Mathew Chow, Filippo Lipparini, Sharon Hammes-Schiffer, Xiaosong Li. Assessing Implicit and Explicit Polarizable Solvation Models for Nuclear–Electronic Orbital Systems: Quantum Proton Polarization and Solvation Energetics. The Journal of Physical Chemistry A 2023, 127
(44)
, 9322-9333. https://doi.org/10.1021/acs.jpca.3c03153
- Mathew Chow, Tao E. Li, Sharon Hammes-Schiffer. Nuclear–Electronic Orbital Quantum Mechanical/Molecular Mechanical Real-Time Dynamics. The Journal of Physical Chemistry Letters 2023, 14
(43)
, 9556-9562. https://doi.org/10.1021/acs.jpclett.3c02275
- Xi Xu. Constrained Nuclear-Electronic Orbital Density Functional Theory with a Dielectric Continuum Solvent Model. The Journal of Physical Chemistry A 2023, 127
(30)
, 6329-6334. https://doi.org/10.1021/acs.jpca.3c02507
- Mathew Chow, Eleftherios Lambros, Xiaosong Li, Sharon Hammes-Schiffer. Nuclear–Electronic Orbital QM/MM Approach: Geometry Optimizations and Molecular Dynamics. Journal of Chemical Theory and Computation 2023, 19
(13)
, 3839-3848. https://doi.org/10.1021/acs.jctc.3c00361
- Eleftherios Lambros, Benjamin Link, Mathew Chow, Sharon Hammes-Schiffer, Xiaosong Li. Solvent Induced Proton Polarization within the Nuclear−Electronic Orbital Framework. The Journal of Physical Chemistry Letters 2023, 14
(12)
, 2990-2995. https://doi.org/10.1021/acs.jpclett.3c00471
- Aodong Liu, Mathew Chow, Andrew Wildman, Michael J. Frisch, Sharon Hammes-Schiffer, Xiaosong Li. Simultaneous Optimization of Nuclear–Electronic Orbitals. The Journal of Physical Chemistry A 2022, 126
(39)
, 7033-7039. https://doi.org/10.1021/acs.jpca.2c05172
- Josene M. Toldo, Mariana T. do Casal, Elizete Ventura, Silmar A. do Monte, Mario Barbatti. Surface hopping modeling of charge and energy transfer in active environments. Physical Chemistry Chemical Physics 2023, 25
(12)
, 8293-8316. https://doi.org/10.1039/D3CP00247K
Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.
Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.