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Iscience|April 17, 2023
Thermal conductivity across transition metal dichalcogenide bilayersInsa F de Vries, Helena Osthues, Nikos L DoltsinisChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 12, 2008
Transport processes at alpha-quartz-water interfaces: insights from first-principles molecular dynamics simulationsWaheed A Adeagbo, Nikos L Doltsinis, Ksenia Klevakina, et al.The Journal of Chemical Physics|March 2, 2026
Exploring the response of photoswitchable polymer networks by atomistic simulationsAlex Oster, Carl L Giard, Saeed Amirjalayer, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 8, 2015
Structural, Vibrational and Electronic Properties of Defective Single-Walled Carbon Nanotubes Functionalised with Carboxyl Groups: Theoretical StudiesJakub Goclon, Mariana Kozlowska, Pawel RodziewiczJournal of Molecular Modeling|July 1, 2019
Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculationsMariana Kozlowska, Bernd Meyer, Pawel RodziewiczChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 1, 2026
Hydrazine Adsorption on Hexagonal Ice (0001): First-Principles Investigations on Stability, Dynamics, and Chirality ChangesPawel Rodziewicz, Marta Polanska, Bernd MeyerChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|February 12, 2016
Intramolecular Hydrogen Bonds in Low-Molecular-Weight Polyethylene GlycolMariana Kozlowska, Jakub Goclon, Pawel RodziewiczJournal of Hazardous Materials|January 18, 2016
Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulationsJoanna Lach, Jakub Goclon, Pawel RodziewiczJournal of Molecular Modeling|March 21, 2015
A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine moleculeMariana Kozlowska, Jakub Goclon, Pawel RodziewiczDalton Transactions (Cambridge, England : 2003)|June 19, 2019
Copper(ii)-mediated base pairing involving the artificial nucleobase 3H-imidazo[4,5-f]quinolin-5-olNikolas Sandmann, Jim Bachmann, Alexander Hepp, et al.Pageof 12