Showing 1–20 of 32 results
/ Date/ Name
Nov 29, 2023Direct Fabrication of Atomically Defined Pores in MXenesFeb 18, 2020ReaxFF reactive force field study of polymerization of polymer matrix in carbon nanotube-composite systemApr 3, 2021Atomistic insights into the degradation of halide perovskites: a reactive force field molecular dynamics studyFeb 26, 2015Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular DynamicsOct 9, 2023A Reactive Force Field Approach to Modeling Corrosion of NiCr Alloys in Molten FLiNaK SaltsJun 22, 2020Polyacrylonitrile/Graphene Nanocomposite: Towards the Next Generation of Carbon FibersJun 9, 2020CLAIMED: A CLAssification-Incorporated Minimum Energy Design to explore a multivariate response surface with feasibility constraintsMay 31, 2021Tunable Two-Dimensional Group-III Metal AlloysFeb 2, 2023Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS$_2$Feb 21, 2026A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathwayApr 12, 2025Two-dimensional Indium Oxide at the Epitaxial Graphene/SiC Interface: Synthesis, Structure, Properties, and DevicesJun 16, 2011Reactive force field for lithium-aluminum silicates with applications to eucryptite phasesMay 3, 2019Atomistic scale analysis of the carbonization process for C/H/O/N-based polymers with the ReaxFF reactive force fieldJun 9, 2018Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulationDec 26, 2019On the origin of non-classical ripples in draped graphene sheetsNov 4, 2014Aqueous Proton Transfer Across Single Layer GrapheneMar 9, 2025Surface Orientation-dependent Corrosion Behavior of NiCr Alloys in Molten FLiNaK SaltSep 18, 2023Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics SimulationsMay 23, 2019Confinement Heteroepitaxy: Realizing Atomically Thin, Half-van der Waals MaterialsOct 1, 2021A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries