Nicholas C. Craven
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View article: Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli
Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli Open
Amphiphilic monolayers composed of end groups with distinct polar and nonpolar functional groups offer rapid and reversible interfacial adaptation in response to environmental stimuli such as a change in interfacial medium polarity. We hav…
View article: Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF)
Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF) Open
Molecular simulations are increasingly used to predict thermophysical properties and explore molecular-level phenomena beyond modern imaging techniques. To make these tools accessible to nonexperts, several open-source molecular dynamics (…
View article: Evaluating the terminal group switching of responsive monolayer films: examining structural rearrangements <i>via</i> molecular simulations and experimental wetting measurements
Evaluating the terminal group switching of responsive monolayer films: examining structural rearrangements <i>via</i> molecular simulations and experimental wetting measurements Open
Functionalized alkylsilane films exhibit switching interfacial behavior in response to different solvents. Image shows exposed oxygen (red) and carbon atoms (green). Hydroxyl films switch more favorably than carboxyl counterparts.
View article: MoSDeF-dihedral-fit: A lightweight software for fitting dihedrals within MoSDeF
MoSDeF-dihedral-fit: A lightweight software for fitting dihedrals within MoSDeF Open
View article: E(<i>n</i>) Equivariant Graph Neural Network for Learning Interactional Properties of Molecules
E(<i>n</i>) Equivariant Graph Neural Network for Learning Interactional Properties of Molecules Open
We have developed a multi-input E(n) equivariant graph convolution-based model designed for the prediction of chemical properties that result from the interaction of heterogeneous molecular structures. By incorporating spatial featu…