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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 article titled, Computing photoionization spectra in Gaussian basis sets
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Journal Articles

Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation

Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014114 (2023)
https://doi.org/10.1063/5.0146680
Published: July 2023
View article titled, Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
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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 article titled, 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 article titled, 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 article titled, 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 article titled, 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 article titled, 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 article titled, Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations
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Includes: Supplementary data
Journal Articles

An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation

Julien Roulet, Jiří Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 204109 (2021)
https://doi.org/10.1063/5.0071153
Published: November 2021
View article titled, An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation
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Includes: Supplementary data
Journal Articles

An inverse averaging finite element method for solving three-dimensional Poisson–Nernst–Planck equations in nanopore system simulations

Qianru Zhang, Qin Wang, Linbo Zhang, Benzhuo Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 194106 (2021)
https://doi.org/10.1063/5.0066194
Published: November 2021
View article titled, An inverse averaging finite element method for solving three-dimensional Poisson–Nernst–Planck equations in nanopore system simulations
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Journal Articles

Liquid nucleation around charged particles in the vapor phase

Roni Kroll, Yoav Tsori
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 174101 (2021)
https://doi.org/10.1063/5.0067249
Published: November 2021
View article titled, Liquid nucleation around charged particles in the vapor phase
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Journal Articles

A numerical investigation of analyte size effects in nanopore sensing systems

Kai Szuttor, Patrick Kreissl, Christian Holm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 134902 (2021)
https://doi.org/10.1063/5.0065085
Published: October 2021
View article titled, A numerical investigation of analyte size effects in nanopore sensing systems
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Journal Articles

Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model

Sergii V. Siryk, Artemi Bendandi, Alberto Diaspro, Walter Rocchia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114114 (2021)
https://doi.org/10.1063/5.0056120
Published: September 2021
View article titled, Charged dielectric spheres interacting in electrolytic solution: A linearized Poisson–Boltzmann equation model
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Journal Articles

On the modified Poisson–Boltzmann closure for primitive model electrolytes at high concentration

Christopher W. Outhwaite, Lutful Bari Bhuiyan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014504 (2021)
https://doi.org/10.1063/5.0054203
Published: July 2021
View article titled, On the modified Poisson–Boltzmann closure for primitive model electrolytes at high concentration
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Journal Articles

Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries

Inhyuk Jang, Arun Yethiraj
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 234705 (2021)
https://doi.org/10.1063/5.0050694
Published: June 2021
View article titled, Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries
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Journal Articles

On the evolution of the exclusion zone produced by hydrophilic surfaces: A contracted description

H. Mercado-Uribe, F. J. Guevara-Pantoja, W. García-Muñoz, J. S. García-Maldonado, J. M. Méndez-Alcaraz, J. C. Ruiz-Suárez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 194902 (2021)
https://doi.org/10.1063/5.0043084
Published: May 2021
View article titled, On the evolution of the exclusion zone produced by hydrophilic surfaces: A contracted description
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Journal Articles

On the time-dependent electrolyte Seebeck effect

André Luiz Sehnem, Mathijs Janssen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164511 (2021)
https://doi.org/10.1063/5.0045137
Published: April 2021
View article titled, On the time-dependent electrolyte Seebeck effect
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Includes: Supplementary data
Journal Articles

Fast Ewald summation for electrostatic potentials with arbitrary periodicity

D. S. Shamshirgar, J. Bagge, A.-K. Tornberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164109 (2021)
https://doi.org/10.1063/5.0044895
Published: April 2021
View article titled, Fast Ewald summation for electrostatic potentials with arbitrary periodicity
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Journal Articles

Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory

Julien Roulet, Jiří Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 154106 (2021)
https://doi.org/10.1063/5.0050071
Published: April 2021
View article titled, Time-reversible and norm-conserving high-order integrators for the nonlinear time-dependent Schrödinger equation: Application to local control theory
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Includes: Supplementary data