Relativistic quantum chemistry: the fundamental theory of molecular science

por Reiher, Markus, Wolf, Alexander
Publicado 2014

Lifelong Machine Learning Potentials

por Eckhoff, Marco, Reiher, Markus
Publicado 2023

Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis

por Steiner, Miguel, Reiher, Markus
Publicado 2022

The transferability limits of static benchmarks

por Weymuth, Thomas, Reiher, Markus
Publicado 2022

Corresponding Active Orbital Spaces along Chemical Reaction Paths

por Bensberg, Moritz, Reiher, Markus
Publicado 2023

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

por Türtscher, Paul L., Reiher, Markus
Publicado 2022

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Eliminating Rotational Energy Contamination

por Feldmann, Robin, Baiardi, Alberto, Reiher, Markus
Publicado 2023

Multiconfigurational Effects in Theoretical Resonance Raman Spectra

por Ma, Yingjin, Knecht, Stefan, Reiher, Markus
Publicado 2017

Regioselectivity of H Cluster Oxidation

por Bruska, Marta K., Stiebritz, Martin T., Reiher, Markus
Publicado 2011

The Matter Simulation (R)evolution

por Aspuru-Guzik, Alán, Lindh, Roland, Reiher, Markus
Publicado 2018

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

por Freitag, Leon, Knecht, Stefan, Angeli, Celestino, Reiher, Markus
Publicado 2017

Correction: Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling

por Finkelmann, Arndt Robert, Senn, Hans Martin, Reiher, Markus
Publicado 2021

Accurate ab Initio Spin Densities

por Boguslawski, Katharina, Marti, Konrad H., Legeza, Örs, Reiher, Markus
Publicado 2012

Hardware efficient quantum algorithms for vibrational structure calculations

por Ollitrault, Pauline J., Baiardi, Alberto, Reiher, Markus, Tavernelli, Ivano
Publicado 2020

Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgAr(+)

por Wehrli, Dominik, Génévriez, Matthieu, Knecht, Stefan, Reiher, Markus, Merkt, Frédéric
Publicado 2021

Cooperative Light‐Activated Iodine and Photoredox Catalysis for the Amination of C [Formula: see text] −H Bonds

por Becker, Peter, Duhamel, Thomas, Stein, Christopher J., Reiher, Markus, Muñiz, Kilian
Publicado 2017

The (not so) simple prediction of enantioselectivity – a pipeline for high-fidelity computations

por Laplaza, Rubén, Sobez, Jan-Grimo, Wodrich, Matthew D., Reiher, Markus, Corminboeuf, Clémence
Publicado 2022

The Apparently Unreactive Substrate Facilitates the Electron Transfer for Dioxygen Activation in Rieske Dioxygenases

por Csizi, Katja‐Sophia, Eckert, Lina, Brunken, Christoph, Hofstetter, Thomas B., Reiher, Markus
Publicado 2022

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning

por Toniato, Alessandra, Unsleber, Jan P., Vaucher, Alain C., Weymuth, Thomas, Probst, Daniel, Laino, Teodoro, Reiher, Markus
Publicado 2023

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

por Freitag, Leon, Knecht, Stefan, Keller, Sebastian F., Delcey, Mickaël G., Aquilante, Francesco, Bondo Pedersen, Thomas, Lindh, Roland, Reiher, Markus, González, Leticia
Publicado 2015