- Free Pyrene Probes in Gel and Fluid Membranes: Perspective through Atomistic Simulations2007 | Faculty of Mathematics and Physics
- Uptake of Ra-226 in cementitious systems: A complementary solution chemistry and atomistic simulation study2018 | Faculty of Mathematics and Physics
- Atomistic simulations of ultrafast, optically induced switching dynamics in antiferromagnets2023 | Faculty of Mathematics and Physics
- Structure and strength of <1 1 0> tilt grain boundaries in bcc Fe: An atomistic study2010 | Faculty of Mathematics and Physics
- Design of Active Sites on Nickel in the Anode of Intermediate-Temperature Solid Oxide Fuel Cells using Trace Amount of Platinum Oxides2018 | Faculty of Mathematics and Physics
- Development of Classical Force Fields for Interfaces between Single Molecules and Au2022 | Faculty of Mathematics and Physics
- Molecular simulation of Hydrogels2013 | Faculty of Science
- Designing graphene based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression2017 | Faculty of Mathematics and Physics
- N-Glycosylation can selectively block or foster different receptor-ligand binding modes2021 | Faculty of Science
- Temperature Dependence of Carbon Monoxide Adsorption on a Temperature Dependence of Carbon Monoxide Adsorption on a High-Silica H-FER Zeolite2018 | Faculty of Mathematics and Physics, Faculty of Science
- Origin of the Electron Transport Properties of Aromatic and Antiaromatic Single Molecule Circuits2021 | Faculty of Mathematics and Physics
- Effective algorithm for simulations of layer-by-layer growth during pulsed-laser deposition2020 | Faculty of Mathematics and Physics
- Preservation of the donor-acceptor character of a carbazole-phenalenone dyad upon adsorption on Pt(111)2021 | Faculty of Mathematics and Physics
- Constructing Collective Variables Using Invariant Learned Representations2023 | Faculty of Mathematics and Physics, Faculty of Science
- Effects of Membrane PEGylation on Entry and Location of Antifungal Drug Itraconazole and Their Pharmacological Implications2017 | First Faculty of Medicine
- i-PI 2.0: A universal force engine for advanced molecular simulations2019 | Faculty of Mathematics and Physics