Philipp Marquetand

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

Software Maintenance, Engineering, Software Engineering +23

Photoluminescence and Conductivity of Self‐Assembled π–π Stacks of Perylene Bisimide Dyes

Zhijian Chen, Vladimir Stepanenko, Volker Dehm et al. · Chemistry - A European Journal · 2006 · 586 citations

SHARC: <i>ab Initio</i> Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

Martin Richter, Philipp Marquetand, Jesús González‐Vázquez et al. · Journal of Chemical Theory and Computation · 2011 · 503 citations

Quantum Dynamic, Engineering, Many-body Quantum Physic +17

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

Michael Gastegger, Ludwig Schwiedrzik, Marius R. Bittermann et al. · The Journal of Chemical Physics · 2018 · 288 citations · Full text

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 · 286 citations · Full text