Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. - Johannes Neugebauer; Markus Reiher; Carsten Kind; Bernd A. Hess (J. Comput. Chem., 2002)

Vibrational center-ligand couplings in transition metal complexes. - Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2004)

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. - Carmen Herrmann; Lian Yu; Markus Reiher (J. Comput. Chem., 2006)

QM/MM vibrational mode tracking. - Carmen Herrmann; Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2008)

Haptic quantum chemistry. - Konrad H. Marti; Markus Reiher (J. Comput. Chem., 2009)

MOLCAS 7: The Next Generation. - Francesco Aquilante; Luca De Vico; Nicolas Ferré; Giovanni Ghigo; Per-Åke Malmqvist; Pavel Neogrády; Thomas Bondo Pedersen; Michal Pitonák; Markus Reiher; Björn Roos; Luis Serrano-Andrés; Miroslav Urban; et al. (J. Comput. Chem., 2010)

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. - Thomas Weymuth; Moritz P. Haag; Karin Kiewisch; Sandra Luber; Stephan Schenk; Christoph R. Jacob; Carmen Herrmann; Johannes Neugebauer; Markus Reiher (J. Comput. Chem., 2012)

Mode-tracking based stationary-point optimization. - Maike Bergeler; Carmen Herrmann; Markus Reiher (J. Comput. Chem., 2015)

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. - Francesco Aquilante; Jochen Autschbach; Rebecca K. Carlson; Liviu F. Chibotaru; Mickaël G. Delcey; Luca De Vico; Ignacio Fdez. Galván; Nicolas Ferré; Luis Manuel Frutos; Laura Gagliardi; Marco Garavelli; Angelo Giussani; et al. (J. Comput. Chem., 2016)

Real-time feedback from iterative electronic structure calculations. - Alain C. Vaucher; Moritz P. Haag; Markus Reiher (J. Comput. Chem., 2016)

Molecular Propensity as a Driver for Explorative Reactivity Studies. - Alain C. Vaucher; Markus Reiher (J. Chem. Inf. Model., 2016)

Stabilization of activated fragments by shell-wise construction of an embedding environment. - Florian Krausbeck; Jan-Grimo Sobez; Markus Reiher (J. Comput. Chem., 2017)

Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality. - Silvia Amabilino; Lars A. Bratholm; Simon J. Bennie; Alain C. Vaucher; Markus Reiher; David R. Glowacki (CoRR, 2019)

autoCAS: A Program for Fully Automated Multiconfigurational Calculations. - Christopher J. Stein; Markus Reiher (J. Comput. Chem., 2019)

Quantum computing enhanced computational catalysis. - Vera von Burg; Guang Hao Low; Thomas Häner; Damian S. Steiger; Markus Reiher; Martin Roetteler; Matthias Troyer (CoRR, 2020)

Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. - Gregor N. Simm; Paul L. Türtscher; Markus Reiher (J. Comput. Chem., 2020)

Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. - Jan-Grimo Sobez; Markus Reiher (J. Chem. Inf. Model., 2020)

Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". - Jan P. Unsleber; Hongbin Liu; Leopold Talirz; Thomas Weymuth; Maximilian Mörchen; Adam Grofe; Dave Wecker; Christopher J. Stein; Ajay Panyala; Bo Peng; Karol Kowalski; Matthias Troyer; et al. (Zenodo, 2022)

Lifelong Machine Learning Potentials. - Marco Eckhoff; Markus Reiher (CoRR, 2023)

Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. - Paul L. Türtscher; Markus Reiher (J. Chem. Inf. Model., 2023)

Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". - Jan P. Unsleber; Hongbin Liu; Leopold Talirz; Thomas Weymuth; Maximilian Mörchen; Adam Grofe; Dave Wecker; Christopher J. Stein; Ajay Panyala; Bo Peng; Karol Kowalski; Matthias Troyer; et al. (Zenodo, 2023)

Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimates. - Katja-Sophia Csizi; Markus Reiher (J. Comput. Chem., 2023)

CoRe optimizer: an all-in-one solution for machine learning. - Marco Eckhoff; Markus Reiher (Mach. Learn. Sci. Technol., 2024)

Embodied preparation for learning basic quantum chemistry: A mixed-method study. - Charlotte H. Müller; Markus Reiher; Manu Kapur (J. Comput. Assist. Learn., 2024)

NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance. - Raphael T. Husistein; Markus Reiher; Marco Eckhoff (ICLR, 2025)