Physics – Condensed Matter – Materials Science
Scientist
Physics
Condensed Matter
Materials Science
Scientist
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent
Pi-stacking in charged thiophene oligomers
Simulation of Heme using DFT+U: a step toward accurate spin-state energetics
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