Molecular Simulation

Journal Abbreviation: MOL SIMULAT
ISSN: 0892-7022
Publisher: Taylor & Francis: STM, Behavioural Science and Public Health Titles / Taylor & Francis

Publications (5)

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Journal article
Unpublished / Preprint

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Abstract

GAFF-AIC: reoptimisation of the GAFF force field for realistic densities and viscosities in aromatic isocyanates (2023) Deshmukh VA, Kühne TD, Gamez JA Journal article Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite (2018) Richters D, Kühne TD Journal article Structure and interactions in benzamide molecular crystals (2013) Ectors P, Ectors D, Zahn D Journal article Tackling time-reversibility in transition path sampling molecular dynamics simulations (2012) Zahn D Journal article Testing the feasibility of using the density functional theory route for pore size distribution calculations of ordered microporous carbons. (2006) Thommes M Journal article, Original article