E-LIB Suche - Ergebnisse für: Reiher, Markus

1

Uncertainty-Aware First-Principles Exploration of Chemical ..:

Bensberg, Moritz ; Reiher, Markus
The Journal of Physical Chemistry A. 128 (2024) 22 - p. 4532-4547 , 2024

Link: https://doi.org/10.1021/..

2

Solving Intractable Chemical Problems by Tensor Decompositi..:

Glaser, Nina ; Reiher, Markus
CHIMIA. 78 (2024) 4 - p. 215-221 , 2024

Link: https://doi.org/10.2533/..

3

SCINE—Software for chemical interaction networks:

Weymuth, Thomas ; Unsleber, Jan P. ; Türtscher, Paul L....
The Journal of Chemical Physics. 160 (2024) 22 - p. , 2024

Link: https://doi.org/10.1063/..

4

Tribute to Roland Lindh:

González, Leticia ; Reiher, Markus ; Rice, Julia
The Journal of Physical Chemistry A. 128 (2024) 16 - p. 3047-3048 , 2024

Link: https://doi.org/10.1021/..

5

Striking the right balance of encoding electron correlation..:

Szenes, Kalman ; Moerchen, Maximilian ; Fischill, Paul.
Faraday Discussions. , 2024

Link: https://doi.org/10.1039/..

6

Myoglobin-Catalyzed Azide Reduction Proceeds via an Anionic..:

Tinzl, Matthias ; Diedrich, Johannes V. ; Mittl, Peer R. E....
Journal of the American Chemical Society. 146 (2024) 3 - p. 1957-1966 , 2024

Link: https://doi.org/10.1021/..

7

A human-machine interface for automatic exploration of chem..:

Steiner, Miguel ; Reiher, Markus
Nature Communications. 15 (2024) 1 - p. , 2024

Link: https://doi.org/10.1038/..

8

Nanoscale chemical reaction exploration with a quantum magn..:

Csizi, Katja-Sophia ; Steiner, Miguel ; Reiher, Markus
Nature Communications. 15 (2024) 1 - p. , 2024

Link: https://doi.org/10.1038/..

9

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

Eckhoff, Marco ; Reiher, Markus
Machine Learning: Science and Technology. 5 (2024) 1 - p. 015018 , 2024

Link: https://doi.org/10.1088/..

10

Vibrational Entanglement through the Lens of Quantum Inform..:

Glaser, Nina ; Baiardi, Alberto ; Lieberherr, Annina Z..
The Journal of Physical Chemistry Letters. 15 (2024) 27 - p. 6958-6965 , 2024

Link: https://doi.org/10.1021/..

11

Symmetry-Projected Nuclear-Electronic Hartree–Fock: Elimina..:

Feldmann, Robin ; Baiardi, Alberto ; Reiher, Markus
The Journal of Physical Chemistry A. 127 (2023) 42 - p. 8943-8954 , 2023

Link: https://doi.org/10.1021/..

12

Concentration‐Flux‐Steered Mechanism Exploration with an Or..:

Bensberg, Moritz ; Reiher, Markus
Israel Journal of Chemistry. 63 (2023) 7-8 - p. , 2023

Link: https://doi.org/10.1002/..

13

Flexible DMRG-Based Framework for Anharmonic Vibrational Ca..:

Glaser, Nina ; Baiardi, Alberto ; Reiher, Markus
Journal of Chemical Theory and Computation. 19 (2023) 24 - p. 9329-9343 , 2023

Link: https://doi.org/10.1021/..

14

UniversalQM/MMapproaches for general nanoscale applications:

Csizi, Katja‐Sophia ; Reiher, Markus
WIREs Computational Molecular Science. 13 (2023) 4 - p. , 2023

Link: https://doi.org/10.1002/..

15

High-throughput ab initio reaction mechanism exploration in..:

Unsleber, Jan P. ; Liu, Hongbin ; Talirz, Leopold...
The Journal of Chemical Physics. 158 (2023) 8 - p. , 2023

Link: https://doi.org/10.1063/..