Thomas Müller

TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations

Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Hans Lischka, Ron Shepard, Russell M. Pitzer et al. · Physical Chemistry Chemical Physics · 2001 · 429 citations

Engineering, Spin Systems, Magnetic Resonance +20

The Multiradical Character of One‐ and Two‐Dimensional Graphene Nanoribbons

Felix Plasser, Hasan Pašalić, Martin H. Gerzabek et al. · Angewandte Chemie International Edition · 2013 · 239 citations · Full text

Columbus—a program system for advanced multireference theory calculations

Hans Lischka, Thomas Müller, Péter G. Szalay et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 210 citations

Engineering, Computational Chemistry, Chemistry +16

A systematic theoretical investigation of the valence excited states of the diatomic molecules B 2 , C 2 , N 2 and O 2

Thomas Müller, Michal Dallos, Hans Lischka et al. · Theoretical Chemistry Accounts · 2001 · 121 citations

Excited State Property, Engineering, Physics +10