Quantum Simulations (United States)

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

The Journal of Chemical Physics · 2020 · 365 citations · Full text

Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from ab Initio Molecular Dynamics Simulations

Tuan Anh Pham, Kyoung E. Kweon, Amit Samanta et al. · The Journal of Physical Chemistry C · 2017 · 222 citations · Full text

Engineering, Electrode-electrolyte Interface, Computational Chemistry +24

First-Principles-Inspired Design Strategies for Graphene-Based Supercapacitor Electrodes

Brandon C. Wood, Tadashi Ogitsu, Minoru Otani et al. · The Journal of Physical Chemistry C · 2013 · 160 citations

Materials Science, Graphene Nanomeshes, Electrical Engineering +14

Coupling nitrate capture with ammonia production through bifunctional redox-electrodes

Kwiyong Kim, Alexandra Zagalskaya, Jing Lian Ng et al. · Nature Communications · 2023 · 153 citations · Full text

Accurate atomistic first-principles calculations of electronic stopping

André Schleife, Yosuke Kanai, Alfredo A. Correa · Physical Review B · 2015 · 149 citations · Full text

Engineering, Electronic Stopping, Electron Diffraction +17