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A general expression for the statistical error in a diffusion coefficient obtained from a solid‐state molecular‐dynamics simulation2023 Journal of Computational Chemistry article Chemistry Advanced Physical and Chemical Molecular Interactions Open access
Adrian L. Usler, Dennis Kemp, Alexander Bonkowski, Roger A. De Souza
22citations -
Generalized Form for Finite-Size Corrections in Mutual Diffusion Coefficients of Multicomponent Mixtures Obtained from Equilibrium Molecular Dynamics Simulation2020 Journal of Chemical Theory and Computation article Chemistry Diffusion Coefficients in Liquids Open access
Seyed Hossein Jamali, André Bardow, Thijs J. H. Vlugt, Othonas A. Moultos
70citations -
Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches2021 International Journal of Molecular Sciences article Chemistry Crystallography and molecular interactions Open access
Aneta Jezierska, Kacper Błaziak, Sebastian Klahm, Arne Lüchow, Jarosław Jan Panek
9citations -
A Multiscale Approach for Estimating Permeability and Migration of Large Permeants through Poly(Phenylene Ether)2021 Macromolecular Theory and Simulations article Chemistry Advanced Physical and Chemical Molecular Interactions
Augustinus J. M. Sweere, Bhaskar Patham, Vijayakumar Sugur, Jan‐Willem Handgraaf, Patrick A. Rodgers
1citations -
Probing the electronic structure and ground state symmetry of gas phase C60+ via VUV photoionization and comparison with theory2024 The Journal of Chemical Physics article Chemistry Fullerene Chemistry and Applications Open access
Helgi Rafn Hróðmarsson, Mathias Rapacioli, Fernand Spiegelman, Gustavo A. García, Jordy Bouwman, Laurent Nahon, +1 more
5citations
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