Jan Patrick Unsleber
Jan Patrick Unsleber
Senior Quantum Software Engineer, Microsoft, Azure Quantum
Verified email at - Homepage
Cited by
Cited by
The exploration of chemical reaction networks
JP Unsleber, M Reiher
Annual review of physical chemistry 71 (1), 121-142, 2020
pH-Switchable ampholytic supramolecular copolymers.
H Frisch, JP Unsleber, D Lüdeker, M Peterlechner, G Brunklaus, M Waller, ...
Angewandte Chemie International Edition 52 (38), 2013
Serenity: A subsystem quantum chemistry program
JP Unsleber, T Dresselhaus, K Klahr, D Schnieders, M Böckers, D Barton, ...
Journal of Computational Chemistry 39 (13), 788-798, 2018
Chemoton 2.0: autonomous exploration of chemical reaction networks
JP Unsleber, SA Grimmel, M Reiher
Journal of Chemical Theory and Computation 18 (9), 5393-5409, 2022
pH response and molecular recognition in a low molecular weight peptide hydrogel
SC Lange, J Unsleber, P Drücker, HJ Galla, MP Waller, BJ Ravoo
Organic & biomolecular chemistry 13 (2), 561-569, 2015
Expansive quantum mechanical exploration of chemical reaction paths
A Baiardi, SA Grimmel, M Steiner, PL Türtscher, JP Unsleber, ...
Accounts of chemical research 55 (1), 35-43, 2021
No need for external orthogonality in subsystem density-functional theory
JP Unsleber, J Neugebauer, CR Jacob
Physical Chemistry Chemical Physics 18 (31), 21001-21009, 2016
The subsystem quantum chemistry program Serenity
N Niemeyer, P Eschenbach, M Bensberg, J Tölle, L Hellmann, L Lampe, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 13 (3), e1647, 2023
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
JP Unsleber, H Liu, L Talirz, T Weymuth, M Mörchen, A Grofe, D Wecker, ...
The Journal of Chemical Physics 158 (8), 2023
Solvation free energies in subsystem density functional theory
M Bensberg, PL Türtscher, JP Unsleber, M Reiher, J Neugebauer
Journal of Chemical Theory and Computation 18 (2), 723-740, 2022
qcserenity/serenity: Release 1.4. 0
D Barton, M Bensberg, M Böckers, T Dresselhaus, P Eschenbach, ...
Zenodo, https://doi. org/10.5281/ZENODO 5589628, 2021
qcscine/readuct: Release 5.0. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the p K a of transition metal hydride complexes MHXL 4 when X is …
JP Unsleber, J Neugebauer, RH Morris
Dalton Transactions 47 (8), 2739-2747, 2018
qcscine/utilities: Release 7.0. 0
A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ...
CERN, 2023
qcscine/chemoton: Release 3.0. 0
M Bensberg, SA Grimmel, L Lang, GN Simm, JG Sobez, M Steiner, ...
Zenodo, 2023
Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
JP Unsleber
Journal of Chemical Information and Modeling 63 (11), 3392-3403, 2023
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
A Toniato, JP Unsleber, AC Vaucher, T Weymuth, D Probst, T Laino, ...
Digital Discovery 2 (3), 663-673, 2023
qcscine/puffin: Release 1.2. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
qcscine/sparrow: Release 3.0. 0
F Bosia, T Husch, CH Müller, S Polonius, JG Sobez, M Steiner, ...
ETH Zurich, Laboratory of Physical Chemistry, 2021
qcscine/database: Release 1.2. 0
M Bensberg, SA Grimmel, JG Sobez, M Steiner, P Türtscher, JP Unsleber, ...
Zenodo, 2023
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