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Materials Chemistry

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Theoretical and Computational Chemistry

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classical MD

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3 results in Keywords: classical MD

Materials Chemistry

Probing the Influence of Boron Nitride Doping on the Two-Dimensional qHP C60 Monolayer: An Investigation Integrating First-Principles and Classical Approaches

Sushma Yadav, Suchetana Sadhukhan, VIVEK YADAV

Version 1 posted 28 June 2024

213

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Theoretical and Computational Chemistry

Investigation of Dynamical flexibility of D5SIC-DNAM inside DNA duplex in Aqueous Solution: A Systematic Classical MD Approach

Tanay Debnath, G. Andres Cisneros

Version 1 posted 25 October 2023

140

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Theoretical and Computational Chemistry

Improving Operator Splitting and Effective Reaction Probability for A Reactive-Step Based Molecular Dynamics Workflow

Souvik Mitra, Diddo Diddens, Andreas Heuer

Version 1 posted 16 May 2025

10

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