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Journal Articles

Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics

Silvia Chiacchiera, Patrick B. Warren, Andrew J. Masters, Michael A. Seaton

J. Chem. Phys. 161, 174115 (2024)

https://doi.org/10.1063/5.0226871

Published: November 2024

View article titled, Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics

Journal Articles

Multimode vibrational coupling across the insulator-to-metal transition in 1T-TaS₂ in THz cavities

Giacomo Jarc, Shahla Yasmin Mathengattil, Angela Montanaro, Enrico Maria Rigoni, Simone Dal Zilio, Daniele Fausti

J. Chem. Phys. 161, 154711 (2024)

https://doi.org/10.1063/5.0231533

Published: October 2024

View article titled, Multimode vibrational coupling across the insulator-to-metal transition in 1T-TaS<sub>2</sub> in THz cavities

Journal Articles

Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

Wenxiang Ying, Yu Su, Zi-Hao Chen, Yao Wang, Pengfei Huo

J. Chem. Phys. 161, 144112 (2024)

https://doi.org/10.1063/5.0225734

Published: October 2024

View article titled, Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

Journal Articles

Divergences in classical and quantum linear response and equation of motion formulations

Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Stephan P. A. Sauer, Sonia Coriani, Jacob Kongsted

J. Chem. Phys. 161, 124112 (2024)

https://doi.org/10.1063/5.0225409

Published: September 2024

View article titled, Divergences in classical and quantum linear response and equation of motion formulations

Journal Articles

Extended system–bath entanglement theorem with multiple baths in the presence of external fields

Hao-Yang Qi, Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan

J. Chem. Phys. 161, 124104 (2024)

https://doi.org/10.1063/5.0226351

Published: September 2024

View article titled, Extended system–bath entanglement theorem with multiple baths in the presence of external fields

Journal Articles

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory

Anish Chakraborty, Pradipta Kumar Samanta, Rahul Maitra

J. Chem. Phys. 161, 114109 (2024)

https://doi.org/10.1063/5.0221202

Published: September 2024

View article titled, Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory

Journal Articles

Correlation functions from tensor network influence functionals: The case of the spin-boson model

Haimi Nguyen, Nathan Ng, Lachlan P. Lindoy, Gunhee Park, Andrew J. Millis, Garnet Kin-Lic Chan, David R. Reichman

J. Chem. Phys. 161, 104111 (2024)

https://doi.org/10.1063/5.0224880

Published: September 2024

View article titled, Correlation functions from tensor network influence functionals: The case of the spin-boson model

Journal Articles

Spin conductances and magnetization production in chiral molecular junctions

Richard Korytár, Jan M. van Ruitenbeek, Ferdinand Evers

J. Chem. Phys. 161, 094111 (2024)

https://doi.org/10.1063/5.0226594

Published: September 2024

View article titled, Spin conductances and magnetization production in chiral molecular junctions

Journal Articles

Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Bruno Candelas, Nerea Zabala, Peter Koval, Antton Babaze, Daniel Sánchez-Portal, Javier Aizpurua

J. Chem. Phys. 161, 044707 (2024)

https://doi.org/10.1063/5.0216464

Published: July 2024

View article titled, Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Journal Articles

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Diptarka Hait, Dean Lahana, O. Jonathan Fajen, Amiel S. P. Paz, Pablo A. Unzueta, Bhaskar Rana, Lixin Lu, Yuanheng Wang, Eirik F. Kjønstad, Henrik Koch, Todd J. Martínez

J. Chem. Phys. 160, 244101 (2024)

https://doi.org/10.1063/5.0203800

Published: June 2024

View article titled, Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

Journal Articles

First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals

Abhishek Bhattacharjee, Subrata Jana, Prasanjit Samal

J. Chem. Phys. 160, 224110 (2024)

https://doi.org/10.1063/5.0204957

Published: June 2024

View article titled, First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals

Journal Articles

Redox potentials in ionic liquids: Anomalous behavior?

Chloe A. Renfro, John H. Hymel, Jesse G. McDaniel

J. Chem. Phys. 160, 204505 (2024)

https://doi.org/10.1063/5.0211056

Published: May 2024

View article titled, Redox potentials in ionic liquids: Anomalous behavior?

Journal Articles

Fourier–Matsubara series expansion for imaginary–time correlation functions

Panagiotis Tolias, Fotios Kalkavouras, Tobias Dornheim

J. Chem. Phys. 160, 181102 (2024)

https://doi.org/10.1063/5.0211814

Published: May 2024

View article titled, Fourier–Matsubara series expansion for imaginary–time correlation functions

Journal Articles

Exploration of Stokes hydrodynamic law at molecular length scales

Subhajit Acharya, Biman Bagchi

J. Chem. Phys. 160, 174502 (2024)

https://doi.org/10.1063/5.0203441

Published: May 2024

View article titled, Exploration of Stokes hydrodynamic law at molecular length scales

Includes: Supplementary data

Journal Articles

Linear response of molecular polaritons

Joel Yuen-Zhou, Arghadip Koner

J. Chem. Phys. 160, 154107 (2024)

https://doi.org/10.1063/5.0183683

Published: April 2024

View article titled, Linear response of molecular polaritons

Journal Articles

Generalized system–bath entanglement theorem for Gaussian environments

Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan

J. Chem. Phys. 160, 084104 (2024)

https://doi.org/10.1063/5.0193530

Published: February 2024

View article titled, Generalized system–bath entanglement theorem for Gaussian environments

Journal Articles

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Tiejun Xiao, Xueyu Song

J. Chem. Phys. 160, 034102 (2024)

https://doi.org/10.1063/5.0187141

Published: January 2024

View article titled, A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Journal Articles

Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids

Richard C. Remsing

J. Chem. Phys. 159, 234101 (2023)

https://doi.org/10.1063/5.0175808

Published: December 2023

View article titled, Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids

Journal Articles

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Aaron D. Kaplan, Adrienn Ruzsinszky

J. Chem. Phys. 159, 224112 (2023)

https://doi.org/10.1063/5.0174165

Published: December 2023

View article titled, Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

Journal Articles

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

Jack T. Taylor, David J. Tozer, Basile F. E. Curchod

J. Chem. Phys. 159, 214115 (2023)

https://doi.org/10.1063/5.0176140

Published: December 2023

View article titled, On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

Includes: Supplementary data

NARROW

Topics

Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics

Multimode vibrational coupling across the insulator-to-metal transition in 1T-TaS₂ in THz cavities

Spin relaxation dynamics with a continuous spin environment: The dissipaton equation of motion approach

Divergences in classical and quantum linear response and equation of motion formulations

Extended system–bath entanglement theorem with multiple baths in the presence of external fields

Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory

Correlation functions from tensor network influence functionals: The case of the spin-boson model

Spin conductances and magnetization production in chiral molecular junctions

Influence of atomistic features in plasmon–exciton coupling and charge transfer driven by a single molecule in a metallic nanocavity

Prediction of photodynamics of 200 nm excited cyclobutanone with linear response electronic structure and ab initio multiple spawning

First step toward a parameter-free, nonlocal kinetic energy density functional for semiconductors and simple metals

Redox potentials in ionic liquids: Anomalous behavior?

Fourier–Matsubara series expansion for imaginary–time correlation functions

Exploration of Stokes hydrodynamic law at molecular length scales

Linear response of molecular polaritons

Generalized system–bath entanglement theorem for Gaussian environments

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids

Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernels

On the description of conical intersections between excited electronic states with LR-TDDFT and ADC(2)

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