Markus Reiher

Publication Activity (10 Years)

Years Active: 2002-2024
Publications (10 Years): 15

Top Topics

Completely Automated

Sequence Analysis

Graph Construction

Quantum Computing

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

J. Comput. Assist. Learn.

Publications

Marco Eckhoff, Markus Reiher
CoRe optimizer: an all-in-one solution for machine learning. Mach. Learn. Sci. Technol. 5 (1) (2024)
Charlotte H. Müller, Markus Reiher, Manu Kapur
Embodied preparation for learning basic quantum chemistry: A mixed-method study. J. Comput. Assist. Learn. 40 (2) (2024)
Marco Eckhoff, Markus Reiher
CoRe Optimizer: An All-in-One Solution for Machine Learning. CoRR (2023)
Marco Eckhoff, Markus Reiher
Lifelong Machine Learning Potentials. CoRR (2023)
Paul L. Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. J. Chem. Inf. Model. 63 (1) (2023)
Katja-Sophia Csizi, Markus Reiher
Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimates. J. Comput. Chem. 45 (11) (2023)
Gregor N. Simm, Paul L. Türtscher, Markus Reiher
Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. J. Comput. Chem. 41 (12) (2020)
Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer
Quantum computing enhanced computational catalysis. CoRR (2020)
Jan-Grimo Sobez, Markus Reiher
Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. J. Chem. Inf. Model. 60 (8) (2020)
Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie, Alain C. Vaucher, Markus Reiher, David R. Glowacki
Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality. CoRR (2019)
Christopher J. Stein, Markus Reiher
autoCAS: A Program for Fully Automated Multiconfigurational Calculations. J. Comput. Chem. 40 (25) (2019)
Florian Krausbeck, Jan-Grimo Sobez, Markus Reiher
Stabilization of activated fragments by shell-wise construction of an embedding environment. J. Comput. Chem. 38 (14) (2017)
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, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per-Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, Roland Lindh
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 37 (5) (2016)
Alain C. Vaucher, Markus Reiher
Molecular Propensity as a Driver for Explorative Reactivity Studies. J. Chem. Inf. Model. 56 (8) (2016)
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Real-time feedback from iterative electronic structure calculations. J. Comput. Chem. 37 (9) (2016)
Maike Bergeler, Carmen Herrmann, Markus Reiher
Mode-tracking based stationary-point optimization. J. Comput. Chem. 36 (19) (2015)
Thomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher
MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. J. Comput. Chem. 33 (27) (2012)
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, Valera Veryazov, Roland Lindh
MOLCAS 7: The Next Generation. J. Comput. Chem. 31 (1) (2010)
Konrad H. Marti, Markus Reiher
Haptic quantum chemistry. J. Comput. Chem. 30 (13) (2009)
Carmen Herrmann, Johannes Neugebauer, Markus Reiher
QM/MM vibrational mode tracking. J. Comput. Chem. 29 (14) (2008)
Carmen Herrmann, Lian Yu, Markus Reiher
Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. J. Comput. Chem. 27 (12) (2006)
Johannes Neugebauer, Markus Reiher
Vibrational center-ligand couplings in transition metal complexes. J. Comput. Chem. 25 (4) (2004)
Johannes Neugebauer, Markus Reiher, Carsten Kind, Bernd A. Hess
Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. J. Comput. Chem. 23 (9) (2002)