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Journal Articles

Reaction-limited evaporation for the color-gradient lattice Boltzmann model

Gaurav Nath, Othmane Aouane, Jens Harting
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114110 (2025)
https://doi.org/10.1063/5.0253799
Published: March 2025
View articletitled, Reaction-limited evaporation for the color-gradient lattice Boltzmann model
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Journal Articles

Open-boundary molecular dynamics of ultrasound using supramolecular water models

Maša Lah, Nikolaos Ntarakas, Tilen Potisk, Petra Papež, Matej Praprotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024103 (2025)
https://doi.org/10.1063/5.0238348
Published: January 2025
View articletitled, Open-boundary molecular dynamics of ultrasound using supramolecular water models
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Journal Articles

Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method

Simon Elias Schrader, Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024109 (2025)
https://doi.org/10.1063/5.0247732
Published: January 2025
View articletitled, Multidimensional quantum dynamics with explicitly correlated Gaussian wave packets using Rothe’s method
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Journal Articles

Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure

Michael Lindsey, Sandeep Sharma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214111 (2024)
https://doi.org/10.1063/5.0232181
Published: December 2024
View articletitled, Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure
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Journal Articles

Calculation of divergenceless magnetically induced current density in molecules

Guglielmo Monaco, Francesco F. Summa, Riccardo Zanasi, Raphael J. F. Berger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194105 (2024)
https://doi.org/10.1063/5.0242319
Published: November 2024
View articletitled, Calculation of divergenceless magnetically induced current density in molecules
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Journal Articles

Stability and cavitation of nanobubble: Insights from large-scale atomistic molecular dynamics simulations

Viet Hoang Man, Mai Suan Li, Philippe Derreumaux, Phuong H. Nguyen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134503 (2024)
https://doi.org/10.1063/5.0230903
Published: October 2024
View articletitled, Stability and cavitation of nanobubble: Insights from large-scale atomistic molecular dynamics simulations
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Journal Articles

Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics

Nan Zhang, Ying Zhu, Yan-Nan Li, Li-Rong Zhang, Feng-Shou Zhang, Jun-Jie Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054701 (2024)
https://doi.org/10.1063/5.0211732
Published: August 2024
View articletitled, Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics
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Journal Articles

A meshless stochastic method for Poisson–Nernst–Planck equations

Henrique B. N. Monteiro, Daniel M. Tartakovsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054106 (2024)
https://doi.org/10.1063/5.0223018
Published: August 2024
View articletitled, A meshless stochastic method for Poisson–Nernst–Planck equations
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Journal Articles

Voltage mapping in subcellular nanodomains using electro-diffusion modeling

Frédéric Paquin-Lefebvre, David Holcman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034108 (2024)
https://doi.org/10.1063/5.0215900
Published: July 2024
View articletitled, Voltage mapping in subcellular nanodomains using electro-diffusion modeling
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Journal Articles

Grid : A Python library for molecular integration, interpolation, differentiation, and more

Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, Leila Pujal, Raymundo Hernández-Esparza, Matthew Chan, Esteban Vöhringer-Martinez, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 172503 (2024)
https://doi.org/10.1063/5.0202240
Published: May 2024
View articletitled, Grid : A Python library for molecular integration, interpolation, differentiation, and more
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Journal Articles

Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport

Brian A. Shoemaker, Amir Haji-Akbari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024116 (2024)
https://doi.org/10.1063/5.0180029
Published: January 2024
View articletitled, Ideal conductor/dielectric model (ICDM): A generalized technique to correct for finite-size effects in molecular simulations of hindered ion transport
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Journal Articles

Two-color polarization spectroscopy measurements of Zeeman state-to-state collision induced transitions of nitric oxide in binary gas mixtures

Ziqiao Chang, Aman Satija, Robert P. Lucht
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244309 (2023)
https://doi.org/10.1063/5.0177626
Published: December 2023
View articletitled, Two-color polarization spectroscopy measurements of Zeeman state-to-state collision induced transitions of nitric oxide in binary gas mixtures
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Journal Articles

Electrophoresis of ions and electrolyte conductivity: From bulk to nanochannels

Olga I. Vinogradova, Elena F. Silkina
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174707 (2023)
https://doi.org/10.1063/5.0168557
Published: November 2023
View articletitled, Electrophoresis of ions and electrolyte conductivity: From bulk to nanochannels
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Journal Articles

Computing photoionization spectra in Gaussian basis sets

Ivan Duchemin, Antoine Levitt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084109 (2023)
https://doi.org/10.1063/5.0160074
Published: August 2023
View articletitled, Computing photoionization spectra in Gaussian basis sets
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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
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104105 (2023)
https://doi.org/10.1063/5.0141025
Published: March 2023
View articletitled, Linear scaling computation of forces for the domain-decomposition linear Poisson–Boltzmann method
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Journal Articles

Diffusion toward a nanoforest of absorbing pillars

Denis S. Grebenkov, Alexei T. Skvortsov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244102 (2022)
https://doi.org/10.1063/5.0132197
Published: December 2022
View articletitled, Diffusion toward a nanoforest of absorbing pillars
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Journal Articles

Oriented attachment kinetics for rod-like particles at a flat surface: Buffon’s needle at the nanoscale

Kartik Kamat, Pavithra M. Naullage, Valeria Molinero, Baron Peters
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214113 (2022)
https://doi.org/10.1063/5.0124531
Published: December 2022
View articletitled, Oriented attachment kinetics for rod-like particles at a flat surface: Buffon’s needle at the nanoscale
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Includes: Supplementary data
Journal Articles

The electrostatic potential inside and around α-lactalbumin: Fluctuations and mean-field models

Paola B. Torres, Pablo M. Blanco, Josep L. Garcés, Claudio F. Narambuena
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 205101 (2022)
https://doi.org/10.1063/5.0122275
Published: November 2022
View articletitled, The electrostatic potential inside and around α-lactalbumin: Fluctuations and mean-field models
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Includes: Supplementary data
Journal Articles

Polar liquids at charged interfaces: A dipolar shell theory

J.Pedro de Souza, Alexei A. Kornyshev, Martin Z. Bazant
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 244705 (2022)
https://doi.org/10.1063/5.0096439
Published: June 2022
View articletitled, Polar liquids at charged interfaces: A dipolar shell theory
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Journal Articles

Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations

Jie Yang, Mathijs Janssen, Cheng Lian, René van Roij
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214105 (2022)
https://doi.org/10.1063/5.0094553
Published: June 2022
View articletitled, Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations
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Includes: Supplementary data