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Journal Articles

On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics

Open Access
Navraj S. Lalli, Andrea Giusti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174311 (2025)
https://doi.org/10.1063/5.0264365
Published: May 2025
View articletitled, On the modeling of hydrocarbon combustion in external electric fields with reactive molecular dynamics
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Journal Articles

Simulating inverse patchy colloid models

Open Access
Daniele Notarmuzi, Silvano Ferrari, Emanuele Locatelli, Emanuela Bianchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144902 (2025)
https://doi.org/10.1063/5.0259637
Published: April 2025
View articletitled, Simulating inverse patchy colloid models
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Journal Articles

From predictors and SHAKE toward unified integration scheme for molecular dynamics

Open Access
Jiří Janek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084103 (2025)
https://doi.org/10.1063/5.0241560
Published: February 2025
View articletitled, From predictors and SHAKE toward unified integration scheme for molecular dynamics
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Journal Articles

Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics

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Biao Lan, Yanting Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024106 (2025)
https://doi.org/10.1063/5.0242809
Published: January 2025
View articletitled, Thermostat-induced artificial lane formation in non-equilibrium molecular dynamics
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Journal Articles

Understanding why constant energy or constant temperature may affect nucleation behavior in MD simulations: A study of gas hydrate nucleation

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Lei Wang, Peter G. Kusalik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184501 (2023)
https://doi.org/10.1063/5.0169669
Published: November 2023
View articletitled, Understanding why constant energy or constant temperature may affect nucleation behavior in MD simulations: A study of gas hydrate nucleation
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Includes: Supplementary data
Journal Articles

Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations

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Roope Halonen, Ivo Neefjes, Bernhard Reischl
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194301 (2023)
https://doi.org/10.1063/5.0148013
Published: May 2023
View articletitled, Further cautionary tales on thermostatting in molecular dynamics: Energy equipartitioning and non-equilibrium processes in gas-phase simulations
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Journal Articles

External field induced defect transformation in circular confined Gay–Berne liquid crystals

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Zi-Qin Chen, Yu-Wei Sun, Xiao-Jie Zhang, You-Liang Zhu, Zhan-Wei Li, Zhao-Yan Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104902 (2023)
https://doi.org/10.1063/5.0135483
Published: March 2023
View articletitled, External field induced defect transformation in circular confined Gay–Berne liquid crystals
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Includes: Supplementary data
Journal Articles

A new mechanism of the interfacial water film dominating low ice friction

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Yang Zhao, Yang Wu, Luyao Bao, Feng Zhou, Weimin Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234703 (2022)
https://doi.org/10.1063/5.0131249
Published: December 2022
View articletitled, A new mechanism of the interfacial water film dominating low ice friction
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Includes: Supplementary data
Journal Articles

Annealing glasses by cyclic shear deformation

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Pallabi Das, Anshul D. S. Parmar, Srikanth Sastry
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044501 (2022)
https://doi.org/10.1063/5.0100523
Published: August 2022
View articletitled, Annealing glasses by cyclic shear deformation
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Journal Articles

A neural network-assisted open boundary molecular dynamics simulation method

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J. E. Floyd, J. R. Lukes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184114 (2022)
https://doi.org/10.1063/5.0083198
Published: May 2022
View articletitled, A neural network-assisted open boundary molecular dynamics simulation method
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Journal Articles

Boundary effects and quadrupole contribution in sum frequency generation spectroscopy

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Tomonori Hirano, Akihiro Morita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 154109 (2022)
https://doi.org/10.1063/5.0076400
Published: April 2022
View articletitled, Boundary effects and quadrupole contribution in sum frequency generation spectroscopy
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Journal Articles

Is the water/Pt(111) interface ordered at room temperature?

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August E. G. Mikkelsen, Jakob Schiøtz, Tejs Vegge, Karsten W. Jacobsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 224701 (2021)
https://doi.org/10.1063/5.0077580
Published: December 2021
View articletitled, Is the water/Pt(111) interface ordered at room temperature?
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Includes: Supplementary data
Journal Articles

Adaptive partitioning molecular dynamics using an extended Hamiltonian approach

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Jim Bachmann, Nikos L. Doltsinis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 144104 (2021)
https://doi.org/10.1063/5.0059206
Published: October 2021
View articletitled, Adaptive partitioning molecular dynamics using an extended Hamiltonian approach
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Includes: Supplementary data
Journal Articles

Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface

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Sabiha Rustam, Nadia N. Intan, Jim Pfaendtner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 134702 (2021)
https://doi.org/10.1063/5.0066268
Published: October 2021
View articletitled, Effect of graphitic anode surface functionalization on the structure and dynamics of electrolytes at the interface
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Includes: Supplementary data
Journal Articles

Does mesoscopic elasticity control viscous slowing down in glassforming liquids?

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Geert Kapteijns, David Richard, Eran Bouchbinder, Thomas B. Schrøder, Jeppe C. Dyre, Edan Lerner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 074502 (2021)
https://doi.org/10.1063/5.0051193
Published: August 2021
View articletitled, Does mesoscopic elasticity control viscous slowing down in glassforming liquids?
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Includes: Supplementary data
Journal Articles

Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations

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Takamasa Saito, Eita Shoji, Masaki Kubo, Takao Tsukada, Gota Kikugawa, Donatas Surblys
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114703 (2021)
https://doi.org/10.1063/5.0040900
Published: March 2021
View articletitled, Evaluation of the work of adhesion at the interface between a surface-modified metal oxide and an organic solvent using molecular dynamics simulations
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Includes: Supplementary data
Journal Articles

Solid-like mean-square displacement in glass-forming liquids

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Thomas B. Schrøder, Jeppe C. Dyre
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 141101 (2020)
https://doi.org/10.1063/5.0004093
Published: April 2020
View articletitled, Solid-like mean-square displacement in glass-forming liquids
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Journal Articles

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control

Open Access
Esther Heid, Stefan Boresch, Christian Schröder
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 094105 (2020)
https://doi.org/10.1063/1.5143746
Published: March 2020
View articletitled, Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control
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Includes: Supplementary data
Journal Articles

Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids

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Zhen Li, Shiyun Xiong, Charles Sievers, Yue Hu, Zheyong Fan, Ning Wei, Hua Bao, Shunda Chen, Davide Donadio, Tapio Ala-Nissila
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 234105 (2019)
https://doi.org/10.1063/1.5132543
Published: December 2019
View articletitled, Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids
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Journal Articles

Theory of applying heat flow from thermostatted boundary walls: Dissipative and local-equilibrium responses and fluctuation theorems

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Akira Onuki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 134118 (2019)
https://doi.org/10.1063/1.5110877
Published: October 2019
View articletitled, Theory of applying heat flow from thermostatted boundary walls: Dissipative and local-equilibrium responses and fluctuation theorems
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