Latest Preprints

Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
C. H. Müller, M. Steiner, J. P. Unsleber, T. Weymuth, M. Bensberg, K.-S. Csizi, M. Mörchen, P. L. Türtscher, M. Reiher
(2024).
Preprint: arXiv:2406.09541

Scientific Articles

SCINE - Software for Chemical Interaction Networks
T. Weymuth, J. P. Unsleber, P. L. Tuertscher, M. Steiner, J.-G. Sobez, C. H. Mueller, M. Moerchen, V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher
J. Chem. Phys., 160, (2024), 222501.
Preprint: arXiv:2403.02865

Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
J. P. Unsleber
J. Chem. Inf. Model., 63, (2023), 3392.
Preprint: chemrxiv:2023-lgnrm

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
A. Toniato, J. P. Unsleber, A. Vaucher, T. Weymuth, D. Probst, T. Laino, M. Reiher
Digit. Discov., 2, (2023), 663.
Preprint: chemrxiv:2022-gd0q9

High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
J. P. Unsleber, H. Liu, L. Talirz, T. Weymuth, M. Mörchen, A. Grofe, D. Wecker, C. J. Stein, A. Panyala, B. Peng, K. Kowalski, M. Troyer, M. Reiher
J. Chem. Phys., 158, (2023), 084803.
Preprint: arXiv:2211.14688

The subsystem quantum chemistry program SERENITY
WIREs Comput. Mol. Sci., (2022), e1647.
N. Niemeyer, P. Eschenbach, M. Bensberg, J. Tölle, L. Hellmann, L. Lampe, A. Massolle, A. Rikus, D. Schnieders, J. P. Unsleber, J. Neugebauer

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
J. Chem. Theory Comput., 18, (2022), 5393.
J. P. Unsleber, S. A. Grimmel, M. Reiher
Preprint: arXiv:2202.13011

Solvation Free Energies in Subsystem Density Functional Theory
J. Chem. Theory Comput., 18, (2022), 723.
M. Bensberg, P. L. Türtscher, J. P. Unsleber, M. Reiher, J. Neugebauer
Preprint: arXiv:2108.11228

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Acc. Chem. Res., 55, (2022), 35.
A. Baiardi, S. A. Grimmel, M. Steiner, P. L. Türtscher, J. P. Unsleber, T. Weymuth, M. Reiher
Preprint: arXiv:2112.04944

The Exploration of Chemical Reaction Networks
J. P. Unsleber, M. Reiher
Annu. Rev. Phys. Chem., 71 (2020), 121.
Preprint: arXiv:1906.10223

Serenity: A Subsystem Quantum Chemistry Program
J. P. Unsleber, T. Dresselhaus, K. Klahr, D. Schnieders, M. Böckers, D. Barton, J. Neugebauer
J. Comput. Chem., 39 (2018), 788.
This publication is highlighted on the cover of J. Comput. Chem. 39 (2018).
This publication is among the top 10% most downloaded papers in J. Comput. Chem. for Jan. 2018 to Dec. 2019.

DFT methods applied to answer the question: how accurate is the Ligand Acidity Constant method for estimating the pK\(_a\) of transition metal hydride complexes MHXL\(_4\) when X is varied?
J. P. Unsleber, J. Neugebauer, R. H. Morris
Dalton Trans., 47 (2018), 2739.

No Need for External Orthogonality in Subsystem Density-Functional Theory
J. P. Unsleber, J. Neugebauer, C. R. Jacob
Phys. Chem. Chem. Phys., 18 (2016), 21001.

pH Response and Molecular Recognition in a Low Molecular Weight Peptide Hydrogel
S. C. Lange, J. P. Unsleber, P. Drücker, H. J. Galla, M. P. Waller, B. J. Ravoo
Org. Biomol. Chem., 13 (2015), 561.

pH‐Switchable Ampholytic Supramolecular Copolymers
H. Frisch, J. P. Unsleber, D. Lüdeker, M. Peterlechner, G. Brunklaus, M. P. Waller, P. Besenius
Angew. Chem. Int. Ed. , 52 (2013), 10097.