Markus Oppel

OpenMolcas: From Source Code to Insight

Ignacio Fdez. Galván, Morgane Vacher, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2019 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi et al. · Journal of Chemical Theory and Computation · 2023 · 342 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

Felix Plasser, Matthias Ruckenbauer, Sebastian Mai et al. · Journal of Chemical Theory and Computation · 2016 · 219 citations · Full text

Natural Sciences, Chemistry, Physics +17

Drug design on quantum computers

Raffaele Santagati, Alán Aspuru‐Guzik, Ryan Babbush et al. · Nature Physics · 2024 · 113 citations

Computing, Chemistry, Medicinal Chemistry +14

Hydrogen adsorption on the tetragonal ZrO2(101) surface: a theoretical study of an important catalytic reactantElectronic supplementary information (ESI) available: data for geometrical and charge differences in detail. See http://www.rsc.org/suppdata/cp/b2/b202330j/

Alexander Hofmann, Stewart J. Clark, Markus Oppel et al. · Physical Chemistry Chemical Physics · 2002 · 91 citations

Natural Sciences, Chemistry, Materials Science +17