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Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

The Journal of chemical physics, 2022-08, Vol.157 (7), p.074108-074108

2022

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Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Friction, 2018-12, Vol.6 (4), p.349-386

2018

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Towards the Irving-Kirkwood limit of the mechanical stress tensor

The Journal of chemical physics, 2017-06, Vol.146 (22), p.224109-224109

2017

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Translational and rotational diffusion of rod shaped molecules by molecular dynamics simulations

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184503-184503

Heyes, D. M.

2019

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Molecular Dynamics Studies of Overbased Detergents on a Water Surface

Langmuir, 2017-07, Vol.33 (29), p.7263-7270

2017

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Intrinsic viscuit probability distribution functions for transport coefficients of liquids and solids

The Journal of chemical physics, 2022-03, Vol.156 (12), p.124501-124501

2022

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Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics

The Journal of chemical physics, 2016-09, Vol.145 (10), p.104504-104504

2016

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Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

The Journal of chemical physics, 2024-06, Vol.160 (24)

2024

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Self-Diffusion Coefficient of the Hard-Sphere Fluid: System Size Dependence and Empirical Correlations

The journal of physical chemistry. B, 2007-02, Vol.111 (6), p.1455-1464

2007

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Transport coefficients of the Lennard-Jones fluid close to the freezing line

The Journal of chemical physics, 2019-11, Vol.151 (20), p.204502-204502

2019

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A localized momentum constraint for non-equilibrium molecular dynamics simulations

The Journal of chemical physics, 2015-02, Vol.142 (7), p.074110-074110

2015

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Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024114-024114

2020

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Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions

The Journal of chemical physics, 2021-05, Vol.154 (17), p.174102-174102

2021

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Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: The information and the noise

The Journal of chemical physics, 2021-02, Vol.154 (7), p.074503-074503

2021

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Shear stress relaxation and diffusion in simple liquids by molecular dynamics simulations: Analytic expressions and paths to viscosity

The Journal of chemical physics, 2019-05, Vol.150 (17), p.174504-174504

2019

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Bounded inverse power potentials: Isomorphism and isosbestic points

The Journal of chemical physics, 2019-04, Vol.150 (14), p.144504-144504

2019

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Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations

The Journal of chemical physics, 2020-05, Vol.152 (19), p.194504-194504

2020

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Bulk viscosity of hard sphere fluids by equilibrium and nonequilibrium molecular dynamics simulations

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114502-114502

2022

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Departures from perfect isomorph behavior in Lennard-Jones fluids and solids

The Journal of chemical physics, 2023-04, Vol.158 (13), p.134502-134502

2023

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Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behavior

The Journal of chemical physics, 2023-12, Vol.159 (22)

2023

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Incremental viscosity by non-equilibrium molecular dynamics and the Eyring model

The Journal of chemical physics, 2018-05, Vol.148 (19), p.194506-194506

2018

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Isotropic-nematic phase transition of uniaxial variable softness prolate and oblate ellipsoids

The Journal of chemical physics, 2017-04, Vol.146 (16), p.164505-164505

2017

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The stability of many-body systems

Journal of physics. Condensed matter, 2007-10, Vol.19 (41), p.416101-416101

2007

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The Lennard-Jones melting line and isomorphism

The Journal of chemical physics, 2015-12, Vol.143 (23), p.234504-234504

2015

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On the effect of confined fluid molecular structure on nonequilibrium phase behaviour and friction

Physical chemistry chemical physics : PCCP, 2017-07, Vol.19 (27), p.17883-17894

2017

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Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

Towards the Irving-Kirkwood limit of the mechanical stress tensor

Translational and rotational diffusion of rod shaped molecules by molecular dynamics simulations

Molecular Dynamics Studies of Overbased Detergents on a Water Surface

Intrinsic viscuit probability distribution functions for transport coefficients of liquids and solids

Equilibrium fluctuations of liquid state static properties in a subvolume by molecular dynamics

Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

Self-Diffusion Coefficient of the Hard-Sphere Fluid: System Size Dependence and Empirical Correlations

Transport coefficients of the Lennard-Jones fluid close to the freezing line

A localized momentum constraint for non-equilibrium molecular dynamics simulations

Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability

Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions

Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: The information and the noise

Shear stress relaxation and diffusion in simple liquids by molecular dynamics simulations: Analytic expressions and paths to viscosity

Bounded inverse power potentials: Isomorphism and isosbestic points

Single trajectory transport coefficients and the energy landscape by molecular dynamics simulations

Bulk viscosity of hard sphere fluids by equilibrium and nonequilibrium molecular dynamics simulations

Departures from perfect isomorph behavior in Lennard-Jones fluids and solids

Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behavior

Incremental viscosity by non-equilibrium molecular dynamics and the Eyring model

Isotropic-nematic phase transition of uniaxial variable softness prolate and oblate ellipsoids

The stability of many-body systems

The Lennard-Jones melting line and isomorphism

On the effect of confined fluid molecular structure on nonequilibrium phase behaviour and friction

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