Markus Reiher

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 97

Top Topics

Density Functional Theory

Electron Transfer

Machine Learning

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

The Journal of chemical physics

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Miguel Steiner, Markus Reiher
A human-machine interface for automatic exploration of chemical reaction networks. Nature communications 15 (1) (2024)
Miguel Steiner, Markus Reiher
A human-machine interface for automatic exploration of chemical reaction networks. Nature communications 15 (1) (2024)
Katja-Sophia Csizi, Miguel Steiner, Markus Reiher
Nanoscale chemical reaction exploration with a quantum magnifying glass. Nature communications 15 (1) (2024)
Nina Glaser, Alberto Baiardi, Annina Z Lieberherr, Markus Reiher
Vibrational Entanglement through the Lens of Quantum Information Measures. The journal of physical chemistry letters (2024)
Katja-Sophia Csizi, Miguel Steiner, Markus Reiher
Nanoscale chemical reaction exploration with a quantum magnifying glass. Nature communications 15 (1) (2024)
Moritz Bensberg, Markus Reiher
Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks. The journal of physical chemistry. A 128 (22) (2024)
Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus Reiher
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz. Faraday discussions (2024)
Moritz Bensberg, Markus Reiher
Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks. The journal of physical chemistry. A 128 (22) (2024)
Robin Feldmann, Markus Reiher
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples. Journal of chemical theory and computation (2024)
Moritz Bensberg, Markus Reiher
Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks. The journal of physical chemistry. A (2024)
Robin Feldmann, Markus Reiher
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples. Journal of chemical theory and computation (2024)
Nina Glaser, Alberto Baiardi, Annina Z Lieberherr, Markus Reiher
Vibrational Entanglement through the Lens of Quantum Information Measures. The journal of physical chemistry letters 15 (27) (2024)
Robin Feldmann, Markus Reiher
Renormalized Internally Contracted Multireference Coupled Cluster with Perturbative Triples. Journal of chemical theory and computation (2024)
Matthias Tinzl, Johannes V Diedrich, Peer R E Mittl, Martin Clémancey, Markus Reiher, Jonny Proppe, Jean-Marc Latour, Donald Hilvert
Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. Journal of the American Chemical Society 146 (3) (2024)
Moritz Bensberg, Markus Reiher
Uncertainty-Aware First-Principles Exploration of Chemical Reaction Networks. The journal of physical chemistry. A 128 (22) (2024)
Katja-Sophia Csizi, Miguel Steiner, Markus Reiher
Nanoscale chemical reaction exploration with a quantum magnifying glass. Nature communications 15 (1) (2024)
Nina Glaser, Alberto Baiardi, Annina Z Lieberherr, Markus Reiher
Vibrational Entanglement through the Lens of Quantum Information Measures. The journal of physical chemistry letters 15 (27) (2024)
Miguel Steiner, Markus Reiher
A human-machine interface for automatic exploration of chemical reaction networks. Nature communications 15 (1) (2024)
Nina Glaser, Alberto Baiardi, Annina Z Lieberherr, Markus Reiher
Vibrational Entanglement through the Lens of Quantum Information Measures. The journal of physical chemistry letters 15 (27) (2024)
Katja-Sophia Csizi, Miguel Steiner, Markus Reiher
Nanoscale chemical reaction exploration with a quantum magnifying glass. Nature communications 15 (1) (2024)
Matthias Tinzl, Johannes V Diedrich, Peer R E Mittl, Martin Clémancey, Markus Reiher, Jonny Proppe, Jean-Marc Latour, Donald Hilvert
Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic Metal Amide Intermediate. Journal of the American Chemical Society 146 (3) (2024)
Miguel Steiner, Markus Reiher
A human-machine interface for automatic exploration of chemical reaction networks. Nature communications 15 (1) (2024)
Moritz Bensberg, Markus Reiher
Corresponding Active Orbital Spaces along Chemical Reaction Paths. The journal of physical chemistry letters 14 (8) (2023)
Enric Petrus, Diego Garay-Ruiz, Markus Reiher, Carles Bo
Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form? Journal of the American Chemical Society (2023)
Matthew D Wodrich, Milagros Medina, Nicolai Cramer, Markus Reiher, Clémence Corminbœuf
Toward in silico Catalyst Optimization. Chimia 77 (3) (2023)
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, Markus Reiher
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation. The Journal of chemical physics 158 (8) (2023)
Marco Eckhoff, Markus Reiher
Lifelong Machine Learning Potentials. Journal of chemical theory and computation (2023)
Robin Feldmann, Alberto Baiardi, Markus Reiher
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei. Journal of chemical theory and computation 19 (3) (2023)
Moritz Bensberg, Markus Reiher
Corresponding Active Orbital Spaces along Chemical Reaction Paths. The journal of physical chemistry letters (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Moritz Bensberg, Markus Reiher
Corresponding Active Orbital Spaces along Chemical Reaction Paths. The journal of physical chemistry letters 14 (8) (2023)
Nina Glaser, Alberto Baiardi, Markus Reiher
Flexible DMRG-Based Framework for Anharmonic Vibrational Calculations. Journal of chemical theory and computation (2023)
Robin Feldmann, Alberto Baiardi, Markus Reiher
Second-Order Self-Consistent Field Algorithms: From Classical to Quantum Nuclei. Journal of chemical theory and computation (2023)
Francesco Bosia, Peikun Zheng, Alain Claude Vaucher, Thomas Weymuth, Pavlo O Dral, Markus Reiher
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow. The Journal of chemical physics 158 (5) (2023)
Alessandra Toniato, Jan P Unsleber, Alain Claude Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning. Digital discovery 2 (3) (2023)
Moritz Bensberg, Markus Reiher
Corresponding Active Orbital Spaces along Chemical Reaction Paths. The journal of physical chemistry letters 14 (8) (2023)
Robin Feldmann, Alberto Baiardi, Markus Reiher
Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination. The journal of physical chemistry. A (2023)
Robin Feldmann, Andrea Muolo, Alberto Baiardi, Markus Reiher
Quantum Proton Effects from Density Matrix Renormalization Group Calculations. Journal of chemical theory and computation 18 (1) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling 63 (1) (2022)
Thomas Weymuth, Markus Reiher
The transferability limits of static benchmarks. Physical chemistry chemical physics : PCCP 24 (24) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling 63 (1) (2022)
Stefan Gugler, Markus Reiher
Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors. Journal of chemical theory and computation 18 (11) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling 63 (1) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling 63 (1) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling (2022)
Katja-Sophia Csizi, Lina Eckert, Christoph Brunken, Thomas B Hofstetter, Markus Reiher
The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases. Chemistry (Weinheim an der Bergstrasse, Germany) 28 (16) (2022)
Miguel Steiner, Markus Reiher
Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis. Topics in catalysis 65 (1-4) (2022)
Moritz Bensberg, Paul L Türtscher, Jan P Unsleber, Markus Reiher, Johannes Neugebauer
Solvation Free Energies in Subsystem Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Alberto Baiardi, Michael Lesiuk, Markus Reiher
Explicitly Correlated Electronic Structure Calculations with Transcorrelated Matrix Product Operators. Journal of chemical theory and computation 18 (7) (2022)
Rubén Laplaza, Jan-Grimo Sobez, Matthew D Wodrich, Markus Reiher, Clémence Corminbœuf
The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations. Chemical science 13 (23) (2022)
Paul L Türtscher, Markus Reiher
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach. Journal of chemical information and modeling 63 (1) (2022)
Jan P Unsleber, Stephanie A Grimmel, Markus Reiher
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks. Journal of chemical theory and computation 18 (9) (2022)
Christoph Brunken, Markus Reiher
Automated Construction of Quantum-Classical Hybrid Models. Journal of chemical theory and computation 17 (6) (2021)
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, Paul L Türtscher, Jan P Unsleber, Thomas Weymuth, Markus Reiher
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths. Accounts of chemical research 55 (1) (2021)
Alberto Baiardi, Anna Klára Kelemen, Markus Reiher
Excited-State DMRG Made Simple with FEAST. Journal of chemical theory and computation 18 (1) (2021)
Dominik Wehrli, Matthieu Génévriez, Stefan Knecht, Markus Reiher, Frédéric Merkt
Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr. The journal of physical chemistry. A 125 (31) (2021)
Gregor N Simm, Paul L Türtscher, Markus Reiher
Systematic microsolvation approach with a cluster-continuum scheme and conformational sampling. Journal of computational chemistry 41 (12) (2020)
Christopher J Stein, Markus Reiher
Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation. The journal of physical chemistry. A 124 (14) (2020)
Jan-Grimo Sobez, Markus Reiher
Molassembler: Molecular Graph Construction, Modification, and Conformer Generation for Inorganic and Organic Molecules. Journal of chemical information and modeling 60 (8) (2020)
Pauline J Ollitrault, Alberto Baiardi, Markus Reiher, Ivano Tavernelli
Hardware efficient quantum algorithms for vibrational structure calculations. Chemical science 11 (26) (2020)
Christoph Brunken, Markus Reiher
Self-Parametrizing System-Focused Atomistic Models. Journal of chemical theory and computation 16 (3) (2020)
Alberto Baiardi, Markus Reiher
Transcorrelated density matrix renormalization group. The Journal of chemical physics 153 (16) (2020)
Christopher J Stein, Markus Reiher
autoCAS: A Program for Fully Automated Multiconfigurational Calculations. Journal of computational chemistry 40 (25) (2019)
Jonny Proppe, Stefan Gugler, Markus Reiher
Gaussian Process-Based Refinement of Dispersion Corrections. Journal of chemical theory and computation 15 (11) (2019)
Ignacio Fdez Galván, Morgane Vacher, Ali Alavi, Celestino Angeli, Francesco Aquilante, Jochen Autschbach, Jie J Bao, Sergey I Bokarev, Nikolay A Bogdanov, Rebecca K Carlson, Liviu F Chibotaru, Joel Creutzberg, Nike Dattani, Mickaël G Delcey, Sijia S Dong, Andreas Dreuw, Leon Freitag, Luis Manuel Frutos, Soumen Ghosh, Frédéric Gendron, Angelo Giussani, Leticia González, Gilbert Grell, Meiyuan Guo, Chad E Hoyer, Marcus Johansson, Sebastian Keller, Stefan Knecht, Goran Kovačević, Erik Källman, Giovanni Li Manni, Marcus Lundberg, Yingjin Ma, Sebastian Mai, João Pedro Malhado, Per Åke Malmqvist, Philipp Marquetand, Stefanie A Mewes, Jesper Norell, Massimo Olivucci, Markus Oppel, Quan Manh Phung, Kristine Pierloot, Felix Plasser, Markus Reiher, Andrew M Sand, Igor Schapiro, Prachi Sharma, Christopher J Stein, Lasse Kragh Sørensen, Donald G Truhlar, Mihkel Ugandi, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Oskar Weser, Tomasz Adam Wesołowski, Per-Olof Widmark, Sebastian Wouters, Alexander Zech, J Patrick Zobel, Roland Lindh
OpenMolcas: From Source Code to Insight. Journal of chemical theory and computation 15 (11) (2019)
Silvia Amabilino, Lars A Bratholm, Simon J Bennie, Alain Claude Vaucher, Markus Reiher, David R Glowacki
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality. The journal of physical chemistry. A 123 (20) (2019)
Tamara Husch, Leon Freitag, Markus Reiher
Correction to Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. Journal of chemical theory and computation 15 (7) (2019)
Leon Freitag, Yingjin Ma, Alberto Baiardi, Stefan Knecht, Markus Reiher
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method. Journal of chemical theory and computation 15 (12) (2019)
Alberto Baiardi, Christopher J Stein, Vincenzo Barone, Markus Reiher
Optimization of highly excited matrix product states with an application to vibrational spectroscopy. The Journal of chemical physics 150 (9) (2019)
Andrea Muolo, Edit Mátyus, Markus Reiher
H3 + as a five-body problem described with explicitly correlated Gaussian basis sets. The Journal of chemical physics 151 (15) (2019)
Alberto Baiardi, Markus Reiher
Large-Scale Quantum Dynamics with Matrix Product States. Journal of chemical theory and computation 15 (6) (2019)
Gregor N Simm, Markus Reiher
Error-Controlled Exploration of Chemical Reaction Networks with Gaussian Processes. Journal of chemical theory and computation 14 (10) (2018)
Chengshuo Shen, Monika Srebro-Hooper, Thomas Weymuth, Florian Krausbeck, Juan T López Navarrete, Francisco J Ramírez, Belén Nieto-Ortega, Juan Casado, Markus Reiher, Jochen Autschbach, Jeanne Crassous
Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (56) (2018)
Cornelius Gropp, Tamara Husch, S A H Jansen, Markus Reiher, François Diederich
Hydrogen-Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno-Acetylenic Cage Receptors. Angewandte Chemie (International ed. in English) 57 (50) (2018)
Tamara Husch, Leon Freitag, Markus Reiher
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes. Journal of chemical theory and computation 14 (5) (2018)
Tamara Husch, Markus Reiher
Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation. Journal of chemical theory and computation 14 (10) (2018)
Gregor N Simm, Alain C Vaucher, Markus Reiher
Exploration of Reaction Pathways and Chemical Transformation Networks. The journal of physical chemistry. A 123 (2) (2018)
Jonny Proppe, Markus Reiher
Mechanism Deduction from Noisy Chemical Reaction Networks. Journal of chemical theory and computation 15 (1) (2018)
Andrea Muolo, Edit Mátyus, Markus Reiher
Explicitly correlated Gaussian functions with shifted-center and projection techniques in pre-Born-Oppenheimer calculations. The Journal of chemical physics 149 (18) (2018)
Andrea Muolo, Edit Mátyus, Markus Reiher
Generalized elimination of the global translation from explicitly correlated Gaussian functions. The Journal of chemical physics 148 (8) (2018)
Adrian H Mühlbach, Markus Reiher
Quantum system partitioning at the single-particle level. The Journal of chemical physics 149 (18) (2018)
Thomas Weymuth, Jonny Proppe, Markus Reiher
Statistical Analysis of Semiclassical Dispersion Corrections. Journal of chemical theory and computation 14 (5) (2018)
Michael A Heuer, Alain C Vaucher, Moritz P Haag, Markus Reiher
Integrated Reaction Path Processing from Sampled Structure Sequences. Journal of chemical theory and computation 14 (4) (2018)
Arseny Kovyrshin, Markus Reiher
Self-adaptive tensor network states with multi-site correlators. The Journal of chemical physics 147 (21) (2018)
Alain C Vaucher, Markus Reiher
Minimum Energy Paths and Transition States by Curve Optimization. Journal of chemical theory and computation 14 (6) (2018)
Yingjin Ma, Stefan Knecht, Markus Reiher
Multiconfigurational Effects in Theoretical Resonance Raman Spectra. Chemphyschem : a European journal of chemical physics and physical chemistry 18 (4) (2017)
Leon Freitag, Stefan Knecht, Celestino Angeli, Markus Reiher
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group. Journal of chemical theory and computation 13 (2) (2017)
Jonny Proppe, Markus Reiher
Reliable Estimation of Prediction Uncertainty for Physicochemical Property Models. Journal of chemical theory and computation 13 (7) (2017)
Yingjin Ma, Stefan Knecht, Sebastian Keller, Markus Reiher
Second-Order Self-Consistent-Field Density-Matrix Renormalization Group. Journal of chemical theory and computation 13 (6) (2017)
Alberto Baiardi, Christopher J Stein, Vincenzo Barone, Markus Reiher
Vibrational Density Matrix Renormalization Group. Journal of chemical theory and computation 13 (8) (2017)
Cornelius Gropp, Tamara Husch, Nils Trapp, Markus Reiher, François Diederich
Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages. Journal of the American Chemical Society 139 (35) (2017)
Peter Becker, Thomas Duhamel, Christopher J Stein, Markus Reiher, Kilian Muñiz
Cooperative Light-Activated Iodine and Photoredox Catalysis for the Amination of Csp3 -H Bonds. Angewandte Chemie (International ed. in English) 56 (27) (2017)
Alain C Vaucher, Markus Reiher
Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy. Journal of chemical theory and computation 13 (3) (2017)
Gregor N Simm, Markus Reiher
Context-Driven Exploration of Complex Chemical Reaction Networks. Journal of chemical theory and computation 13 (12) (2017)
Shashi Bhushan Sinha, Dimitar Y Shopov, Liam S Sharninghausen, Christopher J Stein, Brandon Q Mercado, David Balcells, Thomas Bondo Pedersen, Markus Reiher, Gary W Brudvig, Robert H Crabtree
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes. Journal of the American Chemical Society 139 (28) (2017)
Florian Krausbeck, Jan-Grimo Sobez, Markus Reiher
Stabilization of activated fragments by shell-wise construction of an embedding environment. Journal of computational chemistry 38 (14) (2017)
Florian Krausbeck, Jochen Autschbach, Markus Reiher
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen. The journal of physical chemistry. A 120 (49) (2016)