Markus Reiher

According to our database, Markus Reiher authored at least 23 papers between 2002 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Embodied preparation for learning basic quantum chemistry: A mixed-method study.

Charlotte H. Müller, Markus Reiher, Manu Kapur

J. Comput. Assist. Learn., April, 2024

CoRe optimizer: an all-in-one solution for machine learning.

Marco Eckhoff, Markus Reiher

Mach. Learn. Sci. Technol., March, 2024

NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance.

Raphael T. Husistein, Markus Reiher, Marco Eckhoff

CoRR, 2024

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., April, 2023

Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach.

Paul L. Türtscher, Markus Reiher

J. Chem. Inf. Model., 2023

Lifelong Machine Learning Potentials.

Marco Eckhoff, Markus Reiher

CoRR, 2023

2020

Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules.

Jan-Grimo Sobez, Markus Reiher

J. Chem. Inf. Model., 2020

Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling.

Gregor N. Simm, Paul L. Türtscher, Markus Reiher

J. Comput. Chem., 2020

Quantum computing enhanced computational catalysis.

Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer

CoRR, 2020

2019

autoCAS: A Program for Fully Automated Multiconfigurational Calculations.

Christopher J. Stein, Markus Reiher

J. Comput. Chem., 2019

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

2017

Stabilization of activated fragments by shell-wise construction of an embedding environment.

Florian Krausbeck, Jan-Grimo Sobez, Markus Reiher

J. Comput. Chem., 2017

2016

Molecular Propensity as a Driver for Explorative Reactivity Studies.

Alain C. Vaucher, Markus Reiher

J. Chem. Inf. Model., 2016

Real-time feedback from iterative electronic structure calculations.

Alain C. Vaucher, Moritz P. Haag, Markus Reiher

J. Comput. Chem., 2016

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, 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

J. Comput. Chem., 2016

2015

Mode-tracking based stationary-point optimization.

Maike Bergeler, Carmen Herrmann, Markus Reiher

J. Comput. Chem., 2015

2012

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

2010

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, Valera Veryazov, Roland Lindh

J. Comput. Chem., 2010

2009

Haptic quantum chemistry.

Konrad H. Marti, Markus Reiher

J. Comput. Chem., 2009

2008

QM/MM vibrational mode tracking.

Carmen Herrmann, Johannes Neugebauer, Markus Reiher

J. Comput. Chem., 2008

2006

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site.

Carmen Herrmann, Lian Yu, Markus Reiher

J. Comput. Chem., 2006

2004

Vibrational center-ligand couplings in transition metal complexes.

Johannes Neugebauer, Markus Reiher

J. Comput. Chem., 2004

2002

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