Radu Iftimie

<i>Ab initio</i> molecular dynamics: Concepts, recent developments, and future trends

Radu Iftimie, Péter Mináry, Mark E. Tuckerman · Proceedings of the National Academy of Sciences · 2005 · 411 citations · Full text

Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

Pascal Raybaud, Mathieu Digne, Radu Iftimie et al. · Journal of Catalysis · 2001 · 231 citations

Materials Science, Engineering, Surface Science +3

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: A computational approach using maximally localized Wannier orbitals

Radu Iftimie, Mark E. Tuckerman · The Journal of Chemical Physics · 2005 · 155 citations

Engineering, Dielectric Constant Epsilon, Absorption Spectroscopy +19

Using a classical potential as an efficient importance function for sampling from an <i>ab initio</i> potential

Radu Iftimie, Dennis R. Salahub, Dong‐Qing Wei et al. · The Journal of Chemical Physics · 2000 · 96 citations

Dft Simulation, Engineering, Classical Potential +22

Electrochemically Triggered Dynamics within a Hybrid Metal–Organic Electrocatalyst

Nina Heidary, Mathieu Morency, Daniel Chartrand et al. · Journal of the American Chemical Society · 2020 · 58 citations · Full text