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Journal Articles

Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

Melissa K. Meinel, Florian Müller-Plathe

J. Chem. Phys. 160, 174108 (2024)

https://doi.org/10.1063/5.0200790

Published: May 2024

View article titled, Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

Includes: Supplementary data

Journal Articles

Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture

Jonathan G. Coldstream, Philip J. Camp, Daniel J. Phillips, Peter J. Dowding

J. Chem. Phys. 160, 054902 (2024)

https://doi.org/10.1063/5.0189156

Published: February 2024

View article titled, Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture

Journal Articles

Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks

Bo-Ran Zhao, Bin Li

J. Chem. Phys. 157, 104901 (2022)

https://doi.org/10.1063/5.0098947

Published: September 2022

View article titled, Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks

Includes: Supplementary data

Journal Articles

Renormalized site density functional theory for models of ion hydration

Gennady N. Chuev, Marina V. Fedotova, Marat Valiev

J. Chem. Phys. 155, 064501 (2021)

https://doi.org/10.1063/5.0060249

Published: August 2021

View article titled, Renormalized site density functional theory for models of ion hydration

Includes: Supplementary data

Journal Articles

BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

Fabian Berressem, Arash Nikoubashman

J. Chem. Phys. 154, 124123 (2021)

https://doi.org/10.1063/5.0045441

Published: March 2021

View article titled, BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

Includes: Supplementary data

Journal Articles

A critical perspective on Markov state model treatments of protein–protein association using coarse-grained simulations

Ziwei He, Fabian Paul, Benoît Roux

J. Chem. Phys. 154, 084101 (2021)

https://doi.org/10.1063/5.0039144

Published: February 2021

View article titled, A critical perspective on Markov state model treatments of protein–protein association using coarse-grained simulations

Includes: Supplementary data

Journal Articles

Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene–styrene) copolymers

Akinori Baba, Yuichi Masubuchi

J. Chem. Phys. 154, 044901 (2021)

https://doi.org/10.1063/5.0036555

Published: January 2021

View article titled, Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene–styrene) copolymers

Journal Articles

Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films

D. Fujimoto, W. A. MacFarlane, J. Rottler

J. Chem. Phys. 153, 154901 (2020)

https://doi.org/10.1063/5.0022958

Published: October 2020

View article titled, Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films

Journal Articles

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

Ning Chen, Murali Devi, Seogjoo J. Jang

J. Chem. Phys. 153, 054109 (2020)

https://doi.org/10.1063/5.0011004

Published: August 2020

View article titled, Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

Journal Articles

Tunable interaction potentials and morphology of polymer–nanoparticle blends

Marta Pasquini, Guido Raos

J. Chem. Phys. 152, 174902 (2020)

https://doi.org/10.1063/5.0004437

Published: May 2020

View article titled, Tunable interaction potentials and morphology of polymer–nanoparticle blends

Includes: Supplementary data

Journal Articles

Resolution limit of data-driven coarse-grained models spanning chemical space

Kiran H. Kanekal, Tristan Bereau

J. Chem. Phys. 151, 164106 (2019)

https://doi.org/10.1063/1.5119101

Published: October 2019

View article titled, Resolution limit of data-driven coarse-grained models spanning chemical space

Includes: Supplementary data

Journal Articles

Dissipative particle dynamics with reactions: Application to RDX decomposition

Martin Lísal, James P. Larentzos, Michael S. Sellers, Igor V. Schweigert, John K. Brennan

J. Chem. Phys. 151, 114112 (2019)

https://doi.org/10.1063/1.5117904

Published: September 2019

View article titled, Dissipative particle dynamics with reactions: Application to RDX decomposition

Includes: Supplementary data

Journal Articles

Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus

Hodaka Mori, Nobuyuki Matubayasi

J. Chem. Phys. 151, 114904 (2019)

https://doi.org/10.1063/1.5109599

Published: September 2019

View article titled, Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus

Journal Articles

Molecular interaction between asymmetric ligand-capped gold nanocrystals

Xuepeng Liu, Pin Lu, Hua Zhai

J. Chem. Phys. 150, 034702 (2019)

https://doi.org/10.1063/1.5065476

Published: January 2019

View article titled, Molecular interaction between asymmetric ligand-capped gold nanocrystals

Includes: Supplementary data

Journal Articles

Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

Damián A. Grillo, Juan M. R. Albano, Esteban E. Mocskos, Julio C. Facelli, Mónica Pickholz, Marta B. Ferraro

J. Chem. Phys. 148, 214901 (2018)

https://doi.org/10.1063/1.5028377

Published: June 2018

View article titled, Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

Includes: Supplementary data

Journal Articles

Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

E. Couallier, A. Riaublanc, E. David Briand, B. Rousseau

J. Chem. Phys. 148, 184702 (2018)

https://doi.org/10.1063/1.5021753

Published: May 2018

View article titled, Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

Includes: Supplementary data

Journal Articles

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

Fabian Knoch, Ken Schäfer, Gregor Diezemann, Thomas Speck

J. Chem. Phys. 148, 044109 (2018)

https://doi.org/10.1063/1.5010435

Published: January 2018

View article titled, Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

Journal Articles

SSAGES: Software Suite for Advanced General Ensemble Simulations

J. Chem. Phys. 148, 044104 (2018)

https://doi.org/10.1063/1.5008853

Published: January 2018

View article titled, SSAGES: Software Suite for Advanced General Ensemble Simulations

Journal Articles

Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories

Masoumeh Ozmaian, David Jasnow, Afshin Eskandari Nasrabad, Anton Zilman, Rob D. Coalson

J. Chem. Phys. 148, 024902 (2018)

https://doi.org/10.1063/1.4990796

Published: January 2018

View article titled, Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories

Journal Articles

Simulation of FRET dyes allows quantitative comparison against experimental data

Ines Reinartz, Claude Sinner, Daniel Nettels, Brigitte Stucki-Buchli, Florian Stockmar, Pawel T. Panek, Christoph R. Jacob, Gerd Ulrich Nienhaus, Benjamin Schuler, Alexander Schug

J. Chem. Phys. 148, 123321 (2018)

https://doi.org/10.1063/1.5010434

Published: January 2018

View article titled, Simulation of FRET dyes allows quantitative comparison against experimental data

Includes: Supplementary data

NARROW

Topics

Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture

Molecular simulation of hopping mechanisms of nanoparticles in regular cross-linked polymer networks

Renormalized site density functional theory for models of ion hydration

BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

A critical perspective on Markov state model treatments of protein–protein association using coarse-grained simulations

Quantitative bridging between full-atomistic and bead-spring models for polybutadiene and poly(butadiene–styrene) copolymers

Energy barriers and cooperative motion at the surface of freestanding glassy polystyrene films

Computational modeling of charge hopping dynamics along a disordered one-dimensional wire with energy gradients in quantum environments

Tunable interaction potentials and morphology of polymer–nanoparticle blends

Resolution limit of data-driven coarse-grained models spanning chemical space

Dissipative particle dynamics with reactions: Application to RDX decomposition

Local viscoelasticity at resin-metal interface analyzed with spatial-decomposition formula for relaxation modulus

Molecular interaction between asymmetric ligand-capped gold nanocrystals

Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study

Molecular simulation of the water-triolein-oleic acid mixture: Local structure and thermodynamic properties

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

SSAGES: Software Suite for Advanced General Ensemble Simulations

Effects of cross-linking on partitioning of nanoparticles into a polymer brush: Coarse-grained simulations test simple approximate theories

Simulation of FRET dyes allows quantitative comparison against experimental data

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