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Journal Articles

Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems

Giulia Dall’Osto, Mirko Vanzan, Stefano Corni, Margherita Marsili, Emanuele Coccia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124103 (2024)
https://doi.org/10.1063/5.0221179
Published: September 2024
View article titled, Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems
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Journal Articles

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

Yanrong Jiang, Wenjin Cao, Zhubin Hu, Zhongyao Yue, Chunyuan Bai, Ruxin Li, Zhi Liu, Xue-Bin Wang, Peng Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054311 (2024)
https://doi.org/10.1063/5.0218918
Published: August 2024
View article titled, A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and <em>ab initio</em> calculations
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Journal Articles

Static versus dynamically polarizable environments within the many-body GW formalism

David Amblard, Xavier Blase, Ivan Duchemin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154104 (2024)
https://doi.org/10.1063/5.0203637
Published: April 2024
View article titled, Static versus dynamically polarizable environments within the many-body <em>GW</em> formalism
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Includes: Supplementary data
Journal Articles

Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study

Roberto Cammi, Bo Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104103 (2024)
https://doi.org/10.1063/5.0195973
Published: March 2024
View article titled, Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study
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Includes: Supplementary data
Journal Articles

An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition

S. M. Rezwanul Islam, Foroogh Khezeli, Stefan Ringe, Craig Plaisance
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234117 (2023)
https://doi.org/10.1063/5.0176308
Published: December 2023
View article titled, An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition
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Includes: Supplementary data
Journal Articles

Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies

Roshan Khatri, Barry D. Dunietz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 071103 (2023)
https://doi.org/10.1063/5.0153756
Published: August 2023
View article titled, Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies
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Includes: Supplementary data
Journal Articles

Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water

Lana J. Farren, Najib Sharifi, Stuart M. Clarke, Radomir I. Slavchov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214503 (2023)
https://doi.org/10.1063/5.0137052
Published: June 2023
View article titled, Effect of the solvent quadrupolarizability on the strength of the hydrogen bond: Theory vs data for the Gibbs energy and enthalpy of homo- and heteroassociation between carboxylic acids and water
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Includes: Supplementary data
Journal Articles

Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications

Xunkun Huang, Zheng Pei, WanZhen Liang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044122 (2023)
https://doi.org/10.1063/5.0130617
Published: January 2023
View article titled, Analytical derivative couplings within the framework of time-dependent density functional theory coupled with conductor-like polarizable continuum model: Formalism, implementation, and applications
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Includes: Supplementary data
Journal Articles

Impacts of polarizable continuum models on the SCF convergence and DFT delocalization error of large molecules

Fangning Ren, Fang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184106 (2022)
https://doi.org/10.1063/5.0121991
Published: November 2022
View article titled, Impacts of polarizable continuum models on the SCF convergence and DFT delocalization error of large molecules
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Includes: Supplementary data
Journal Articles

Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method

A. Mikhalev, M. Nottoli, B. Stamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114103 (2022)
https://doi.org/10.1063/5.0104536
Published: September 2022
View article titled, Linearly scaling computation of ddPCM solvation energy and forces using the fast multipole method
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Journal Articles

Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model

Roberto Cammi, Bo Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114101 (2022)
https://doi.org/10.1063/5.0104269
Published: September 2022
View article titled, Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model
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Includes: Supplementary data
Journal Articles

State-specific solvation for restricted active space spin–flip (RAS-SF) wave functions based on the polarizable continuum formalism

Editor’s Pick
Bushra Alam, Hanjie Jiang, Paul M. Zimmerman, John M. Herbert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 194110 (2022)
https://doi.org/10.1063/5.0091636
Published: May 2022
View article titled, State-specific solvation for restricted active space spin–flip (RAS-SF) wave functions based on the polarizable continuum formalism
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Includes: Supplementary data
Journal Articles

Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature

David Picconi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184105 (2022)
https://doi.org/10.1063/5.0089887
Published: May 2022
View article titled, Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature
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Includes: Supplementary data
Journal Articles

State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings

Chenchen Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104102 (2022)
https://doi.org/10.1063/5.0085855
Published: March 2022
View article titled, State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings
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Includes: Supplementary data
Journal Articles

Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model

Luke O. Hemmingsen, Oliver A. J. Hervir, Stephen G. Dale
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 014106 (2022)
https://doi.org/10.1063/5.0067685
Published: January 2022
View article titled, Linear fractional charge behavior in density functional theory through dielectric tuning of conductor-like polarizable continuum model
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Journal Articles

Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level

A. Manian, R. A. Shaw, I. Lyskov, W. Wong, S. P. Russo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 054108 (2021)
https://doi.org/10.1063/5.0058643
Published: August 2021
View article titled, Modeling radiative and non-radiative pathways at both the Franck–Condon and Herzberg–Teller approximation level
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Includes: Supplementary data
Journal Articles

Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model

Ariel Gale, Eugen Hruska, Fang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244103 (2021)
https://doi.org/10.1063/5.0056480
Published: June 2021
View article titled, Quantum chemistry for molecules at extreme pressure on graphical processing units: Implementation of extreme-pressure polarizable continuum model
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Includes: Supplementary data
Journal Articles

LayerPCM: An implicit scheme for dielectric screening from layered substrates

Jannis Krumland, Gabriel Gil, Stefano Corni, Caterina Cocchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 224114 (2021)
https://doi.org/10.1063/5.0050158
Published: June 2021
View article titled, LayerPCM: An implicit scheme for dielectric screening from layered substrates
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Journal Articles

Local vibrational mode analysis of ion–solvent and solvent–solvent interactions for hydrated Ca2+ clusters

Alexis A. A. Delgado, Daniel Sethio, Ipek Munar, Viktorya Aviyente, Elfi Kraka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 224303 (2020)
https://doi.org/10.1063/5.0034765
Published: December 2020
View article titled, Local vibrational mode analysis of ion–solvent and solvent–solvent interactions for hydrated Ca<sup>2+</sup> clusters
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Includes: Supplementary data
Journal Articles

Electric field effect on 31P NMR magnetic shielding

Ilya G. Shenderovich
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 184501 (2020)
https://doi.org/10.1063/5.0031167
Published: November 2020
View article titled, Electric field effect on <sup>31</sup>P NMR magnetic shielding
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Includes: Supplementary data