Markus Reiher - RankMe

25 papers A* 1Journal 24

Year	Rank	Type	Title / Venue / Authors
2025	A*	`conf`	NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance. ICLR Raphael T. Husistein, Markus Reiher, Marco Eckhoff
2024	J	`jnl`	CoRe optimizer: an all-in-one solution for machine learning. Mach. Learn. Sci. Technol. Marco Eckhoff, Markus Reiher
2024	J	`jnl`	Embodied preparation for learning basic quantum chemistry: A mixed-method study. J. Comput. Assist. Learn. Charlotte H. Müller, Markus Reiher, Manu Kapur
2024	J	`jnl`	NEAR: A Training-Free Pre-Estimator of Machine Learning Model Performance. CoRR Raphael T. Husistein, Markus Reiher, Marco Eckhoff
2023	J	`jnl`	Automated preparation of nanoscopic structures: Graph-based sequence analysis, mismatch detection, and pH-consistent protonation with uncertainty estimates. J. Comput. Chem. Katja-Sophia Csizi, Markus Reiher
2023	J	`jnl`	CoRe Optimizer: An All-in-One Solution for Machine Learning. CoRR Marco Eckhoff, Markus Reiher
2023	J	`jnl`	Lifelong Machine Learning Potentials. CoRR Marco Eckhoff, Markus Reiher
2023	J	`jnl`	Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. J. Chem. Inf. Model. Paul L. Türtscher, Markus Reiher
2020	J	`jnl`	Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. J. Chem. Inf. Model. Jan-Grimo Sobez, Markus Reiher
2020	J	`jnl`	Quantum computing enhanced computational catalysis. CoRR Vera von Burg, Guang Hao Low, Thomas Häner, Damian S. Steiger, Markus Reiher, Martin Roetteler, Matthias Troyer
2020	J	`jnl`	Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. J. Comput. Chem. Gregor N. Simm, Paul L. Türtscher, Markus Reiher
2019	J	`jnl`	Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality. CoRR Silvia Amabilino, Lars A. Bratholm, Simon J. Bennie, Alain C. Vaucher, Markus Reiher, David R. Glowacki
2019	J	`jnl`	autoCAS: A Program for Fully Automated Multiconfigurational Calculations. J. Comput. Chem. Christopher J. Stein, Markus Reiher
2017	J	`jnl`	Stabilization of activated fragments by shell-wise construction of an embedding environment. J. Comput. Chem. Florian Krausbeck, Jan-Grimo Sobez, Markus Reiher
2016	J	`jnl`	Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. J. Comput. Chem. 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
2016	J	`jnl`	Molecular Propensity as a Driver for Explorative Reactivity Studies. J. Chem. Inf. Model. Alain C. Vaucher, Markus Reiher
2016	J	`jnl`	Real-time feedback from iterative electronic structure calculations. J. Comput. Chem. Alain C. Vaucher, Moritz P. Haag, Markus Reiher
2015	J	`jnl`	Mode-tracking based stationary-point optimization. J. Comput. Chem. Maike Bergeler, Carmen Herrmann, Markus Reiher
2012	J	`jnl`	MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. J. Comput. Chem. Thomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher
2010	J	`jnl`	MOLCAS 7: The Next Generation. J. Comput. Chem. 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
2009	J	`jnl`	Haptic quantum chemistry. J. Comput. Chem. Konrad H. Marti, Markus Reiher
2008	J	`jnl`	QM/MM vibrational mode tracking. J. Comput. Chem. Carmen Herrmann, Johannes Neugebauer, Markus Reiher
2006	J	`jnl`	Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active site. J. Comput. Chem. Carmen Herrmann, Lian Yu, Markus Reiher
2004	J	`jnl`	Vibrational center-ligand couplings in transition metal complexes. J. Comput. Chem. Johannes Neugebauer, Markus Reiher
2002	J	`jnl`	Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. J. Comput. Chem. Johannes Neugebauer, Markus Reiher, Carsten Kind, Bernd A. Hess