Markus Reiher - researchr alias

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Viewing Publication 1 - 17 from 17

2024

CoRe optimizer: an all-in-one solution for machine learningMarco Eckhoff, Markus Reiher. mlst, 5(1):15018, March 2024. [doi]

2023

Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based ApproachPaul L. Türtscher, Markus Reiher. jcisd, 63(1):147-160, 2023. [doi]

2020

Systematic microsolvation approach with a cluster-continuum scheme and conformational samplingGregor N. Simm, Paul L. Türtscher, Markus Reiher. jcc, 41(12):1144-1155, 2020. [doi]

Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic MoleculesJan-Grimo Sobez, Markus Reiher. jcisd, 60(8):3884-3900, 2020. [doi]

2019

autoCAS: A Program for Fully Automated Multiconfigurational CalculationsChristopher J. Stein, Markus Reiher. jcc, 40(25):2216-2226, 2019. [doi]

2017

Stabilization of activated fragments by shell-wise construction of an embedding environmentFlorian Krausbeck, Jan-Grimo Sobez, Markus Reiher. jcc, 38(14):1023-1038, 2017. [doi]

2016

Molecular Propensity as a Driver for Explorative Reactivity StudiesAlain C. Vaucher, Markus Reiher. jcisd, 56(8):1470-1478, 2016. [doi]

Real-time feedback from iterative electronic structure calculationsAlain C. Vaucher, Moritz P. Haag, Markus Reiher. jcc, 37(9):805-812, 2016. [doi]

2015

Mode-tracking based stationary-point optimizationMaike Bergeler, Carmen Herrmann, Markus Reiher. jcc, 36(19):1429-1438, 2015. [doi]

2012

MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculationsThomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher. jcc, 33(27):2186-2198, 2012. [doi]

2010

MOLCAS 7: The Next GenerationFrancesco Aquilante, Luca De Vico, Nicolas FerrÃ©, Giovanni Ghigo, Per-Ã¥ke Malmqvist, Pavel NeogrÃ¡dy, Thomas Bondo Pedersen, Michal PitonÃ¡k, Markus Reiher, BjÃ¶rn Roos, Luis Serrano-AndrÃ©s, Miroslav Urban, Valera Veryazov, Roland Lindh. jcc, 31(1):224-247, 2010. [doi]

2009

Haptic quantum chemistryKonrad H. Marti, Markus Reiher. jcc, 30(13):2010-2020, 2009. [doi]

2008

QM/MM vibrational mode trackingCarmen Herrmann, Johannes Neugebauer, Markus Reiher. jcc, 29(14):2460-2470, 2008. [doi]

2006

Spin states in polynuclear clusters: The [Fe2O2] core of the methane monooxygenase active siteCarmen Herrmann, Lian Yu, Markus Reiher. jcc, 27(12):1223-1239, 2006. [doi]

2004

Vibrational center-ligand couplings in transition metal complexesJohannes Neugebauer, Markus Reiher. jcc, 25(4):587-597, 2004. [doi]

2002

Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for BuckminsterfullereneJohannes Neugebauer, Markus Reiher, Carsten Kind, Bernd A. Hess. jcc, 23(9):895-910, 2002. [doi]

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