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Journal Articles

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Yannick Schubert, Nicola Marzari, Edward Linscott

J. Chem. Phys. 158, 144113 (2023)

https://doi.org/10.1063/5.0138610

Published: April 2023

View article titled, Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Journal Articles

The network structure of the corneal endothelium

Bryan Xuan, Oliver Whitaker, Mark Wilson

J. Chem. Phys. 158, 055101 (2023)

https://doi.org/10.1063/5.0134667

Published: February 2023

View article titled, The network structure of the corneal endothelium

Journal Articles

Cis- and trans-binding influences in [NUO·(N₂)_n]⁺

Jing Zhao, Chao-Xian Chi, Lu-Yan Meng, Xue-Lian Jiang, Jörg Grunenberg, Han-Shi Hu, Ming-Fei Zhou, Jun Li, W. H. Eugen Schwarz

J. Chem. Phys. 157, 054301 (2022)

https://doi.org/10.1063/5.0098068

Published: August 2022

View article titled, Cis- and trans-binding influences in [NUO·(N2)n]+

Includes: Supplementary data

Journal Articles

Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG

Charly Empereur-mot, Riccardo Capelli, Mattia Perrone, Cristina Caruso, Giovanni Doni, Giovanni M. Pavan

J. Chem. Phys. 156, 024801 (2022)

https://doi.org/10.1063/5.0079044

Published: January 2022

View article titled, Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG

Includes: Supplementary data

Journal Articles

Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Sarah Mapplebeck, Jonathan Booth, Dmitrii Shalashilin

J. Chem. Phys. 155, 085101 (2021)

https://doi.org/10.1063/5.0059321

Published: August 2021

View article titled, Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Journal Articles

Laser-induced fluorescence of the trans-CHBrCHO radical

Ichiro Masumoto, Nobuaki Washida, Satoshi Inomata, Takashi Imamura, Azusa Muraoka, Koichi Yamashita

J. Chem. Phys. 153, 104301 (2020)

https://doi.org/10.1063/5.0019234

Published: September 2020

View article titled, Laser-induced fluorescence of the trans-CHBrCHO radical

Includes: Supplementary data

Journal Articles

A potential for molecular simulation of compounds with linear moieties

David van der Spoel, Henning Henschel, Paul J. van Maaren, Mohammad M. Ghahremanpour, Luciano T. Costa

J. Chem. Phys. 153, 084503 (2020)

https://doi.org/10.1063/5.0015184

Published: August 2020

View article titled, A potential for molecular simulation of compounds with linear moieties

Includes: Supplementary data

Journal Articles

Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Milan K. Hazra, Biman Bagchi

J. Chem. Phys. 151, 084502 (2019)

https://doi.org/10.1063/1.5097751

Published: August 2019

View article titled, Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Includes: Supplementary data

Journal Articles

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Topics

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

The network structure of the corneal endothelium

Cis- and trans-binding influences in [NUO·(N₂)_n]⁺

Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG

Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics

Laser-induced fluorescence of the trans-CHBrCHO radical

A potential for molecular simulation of compounds with linear moieties

Non-linearity in dipolar solvation dynamics in water-ethanol mixture: Composition dependence of free energy landscape

Force-displacement relations at compression of dsDNA macromolecu