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- Conference Paper
- C3
- open access
Reliable calculation of thermophysical lubricant properties from equilibrium molecular dynamics simulations
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- Journal Article
- A1
- open access
A new framework for frequency-dependent polarizable force fields
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- Journal Article
- A1
- open access
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
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- Journal Article
- A1
- open access
Super-ions of sodium cations with hydrated hydroxide anions : inorganic structure-directing agents in zeolite synthesis
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- Conference Paper
- C3
- open access
Molecular Dynamics simulations for constitutive modelling of TEHL
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Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework
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Structure-aided optimization of non-nucleoside M. tuberculosis thymidylate kinase inhibitors
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- Journal Article
- A1
- open access
Improving the silicon interactions of GFN-xTB
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- Journal Article
- A1
- open access
ParAMS : Parameter optimization for Atomistic and Molecular Simulations
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- Journal Article
- A1
- open access
Cation-pi Interactions accelerate the living cationic ring-opening polymerization of unsaturated 2-alkyl-2-oxazolines