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6 results in Keywords: Radial distribution function

Theoretical and Computational Chemistry

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

Version 1 posted 08 May 2020

1,145

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Materials Science

Application of the Spatial Distribution Function to Colloidal Ordering

Niamh Mac Fhionnlaoich, Runzhang Qi, Stefan Guldin

Version 1 posted 16 September 2019

879

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Theoretical and Computational Chemistry

The Ionic Atmosphere Effect on the Absorption Spectrum of a Flavoprotein: A Reminder to Consider the Importance of Solution Ions

Benjamin Dratch, Yoelvis Orozco-Gonzalez, Giovanni Gadda, Samer Gozem

Version 1 posted 02 July 2021

329

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Theoretical and Computational Chemistry

Effect of Particle Size and Alloying with Gallium and Zinc in Copper Nanoparticles from Ab Initio Molecular Dynamics

Andreas Müller, Aleix Comas-Vives, Christophe Copéret

Version 1 posted 27 August 2024

154

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Physical Chemistry

Regularized weighted sine least-squares spectral analysis for gas electron diffraction data

Version 3 posted 11 September 2023

172

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Inorganic Chemistry

Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq)

Man Nguyen Thi Hong, Ondrej Tichacek, Hector Martinez-Seara, Philip E. Mason, Pavel Jungwirth

Version 1 posted 26 November 2020

454

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