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Journal Articles

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Leandro R. Franco, Tertius L. Fonseca, Kaline Coutinho, Herbert C. Georg

J. Chem. Phys. 159, 074303 (2023)

https://doi.org/10.1063/5.0158994

Published: August 2023

View article titled, Elucidating the conformational change and electronic absorption spectrum of <em>p</em>-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

Includes: Supplementary data

Journal Articles

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Rae A. Corrigan, Andrew C. Thiel, Jack R. Lynn, Thomas L. Casavant, Pengyu Ren, Jay W. Ponder, Michael J. Schnieders

J. Chem. Phys. 159, 054102 (2023)

https://doi.org/10.1063/5.0158914

Published: August 2023

View article titled, A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Includes: Supplementary data

Journal Articles

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

Tárcius N. Ramos, Leandro R. Franco, Daniel L. Silva, Sylvio Canuto

J. Chem. Phys. 159, 024309 (2023)

https://doi.org/10.1063/5.0152308

Published: July 2023

View article titled, Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

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

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

Includes: Supplementary data

Journal Articles

Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

Paul Katzberger, Sereina Riniker

J. Chem. Phys. 158, 204101 (2023)

https://doi.org/10.1063/5.0147027

Published: May 2023

View article titled, Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Ligand and solvent effects on the absorption spectra of CdS magic-sized clusters

Zifei Chen, Anjay Manian, Yihan Dong, Salvy P. Russo, Paul Mulvaney

J. Chem. Phys. 158, 174308 (2023)

https://doi.org/10.1063/5.0147609

Published: May 2023

View article titled, Ligand and solvent effects on the absorption spectra of CdS magic-sized clusters

Includes: Supplementary data

Journal Articles

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Ravishankar Sundararaman, Kathleen Schwarz

J. Chem. Phys. 158, 121102 (2023)

https://doi.org/10.1063/5.0143307

Published: March 2023

View article titled, Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Includes: Supplementary data

Journal Articles

Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Ankush Checkervarty, Jens-Uwe Sommer, Marco Werner

J. Chem. Phys. 158, 124904 (2023)

https://doi.org/10.1063/5.0116618

Published: March 2023

View article titled, Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Includes: Supplementary data

Journal Articles

Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method

Abhinav Jha, Michele Nottoli, Aleksandr Mikhalev, Chaoyu Quan, Benjamin Stamm

J. Chem. Phys. 158, 104105 (2023)

https://doi.org/10.1063/5.0141025

Published: March 2023

View article titled, Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method

Journal Articles

Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations

Guilherme Obeid, Gustavo O. Moraes, Tatiana C. Penna, Leonardo A. Schenberg, Lucas C. Ducati, Thiago C. Correra

J. Chem. Phys. 158, 054306 (2023)

https://doi.org/10.1063/5.0134003

Published: February 2023

View article titled, Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations

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

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

Includes: Supplementary data

Journal Articles

State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects

Chenchen Song

J. Chem. Phys. 158, 014101 (2023)

https://doi.org/10.1063/5.0131689

Published: January 2023

View article titled, State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects

Includes: Supplementary data

Journal Articles

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Dmitri G. Fedorov

J. Chem. Phys. 157, 231001 (2022)

https://doi.org/10.1063/5.0131256

Published: December 2022

View article titled, Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Journal Articles

Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

Luca Nicoli, Tommaso Giovannini, Chiara Cappelli

J. Chem. Phys. 157, 214101 (2022)

https://doi.org/10.1063/5.0118664

Published: December 2022

View article titled, Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

Includes: Supplementary data

Journal Articles

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, Hirofumi Sato

J. Chem. Phys. 157, 204105 (2022)

https://doi.org/10.1063/5.0122326

Published: November 2022

View article titled, Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Includes: Supplementary data

Journal Articles

Beyond single-crystal surfaces: The GAL21 water/metal force field

Paul Clabaut, Matthieu Beisert, Carine Michel, Stephan N. Steinmann

J. Chem. Phys. 157, 194705 (2022)

https://doi.org/10.1063/5.0130368

Published: November 2022

View article titled, Beyond single-crystal surfaces: The GAL21 water/metal force field

Includes: Supplementary data

Journal Articles

Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

Daniil A. Fedotov, Mikael Scott, Maximilian Scheurer, Dirk R. Rehn, Andreas Dreuw, Sonia Coriani

J. Chem. Phys. 157, 174109 (2022)

https://doi.org/10.1063/5.0123030

Published: November 2022

View article titled, Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

Includes: Supplementary data

Journal Articles

Electron transfer of functionalized quinones in acetonitrile

Tzu-Yao Hsu, Roxanne Berthin, Alessandra Serva, Kyle Reeves, Mathieu Salanne, Guillaume Jeanmairet

J. Chem. Phys. 157, 094103 (2022)

https://doi.org/10.1063/5.0102238

Published: September 2022

View article titled, Electron transfer of functionalized quinones in acetonitrile

Journal Articles

Nucleic acid folding simulations using a physics-based atomistic free energy model

Chi H. Mak

J. Chem. Phys. 156, 174114 (2022)

https://doi.org/10.1063/5.0086304

Published: May 2022

View article titled, Nucleic acid folding simulations using a physics-based atomistic free energy model

Journal Articles

Ruthenium hydrides encapsulated in sol–gel glasses exhibit new ultrafast vibrational dynamics

Cynthia G. Pyles, Joel G. Patrow, Yukun Cheng, Ian A. Tonks, Aaron M. Massari

J. Chem. Phys. 156, 124502 (2022)

https://doi.org/10.1063/5.0082752

Published: March 2022

View article titled, Ruthenium hydrides encapsulated in sol–gel glasses exhibit new ultrafast vibrational dynamics

Includes: Supplementary data

NARROW

Topics

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities

A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

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

Implicit solvent approach based on generalized Born and transferable graph neural networks for molecular dynamics simulations

Ligand and solvent effects on the absorption spectra of CdS magic-sized clusters

Solvent effects determine the sign of the charges of maximum entropy and capacitance at silver electrodes

Machine learning of an implicit solvent for dynamic Monte Carlo simulations

Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method

Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations

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

State averaged CASSCF in AMOEBA polarizable water model for simulating nonadiabatic molecular dynamics with nonequilibrium solvation effects

Parametrized quantum-mechanical approaches combined with the fragment molecular orbital method

Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Beyond single-crystal surfaces: The GAL21 water/metal force field

Magnetic circular dichroism within the algebraic diagrammatic construction scheme of the polarization propagator up to third order

Electron transfer of functionalized quinones in acetonitrile

Nucleic acid folding simulations using a physics-based atomistic free energy model

Ruthenium hydrides encapsulated in sol–gel glasses exhibit new ultrafast vibrational dynamics

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