Publications by authors named "Jan Unsleber"

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Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.
Charlotte H Müller, Miguel Steiner, Jan P Unsleber, Thomas Weymuth, Moritz Bensberg

J Phys Chem A· October 2024

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SCINE-Software for chemical interaction networks.
Thomas Weymuth, Jan P Unsleber, Paul L Türtscher, Miguel Steiner, Jan-Grimo Sobez

J Chem Phys· June 2024

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Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application.
Jan P Unsleber

J Chem Inf Model· June 2023

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Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.
Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, Thomas Weymuth, Daniel Probst

Digit Discov· June 2023

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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.
Jan P Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen

J Chem Phys· February 2023

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Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.
Jan P Unsleber, Stephanie A Grimmel, Markus Reiher

J Chem Theory Comput· September 2022

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Solvation Free Energies in Subsystem Density Functional Theory.
Moritz Bensberg, Paul L Türtscher, Jan P Unsleber, Markus Reiher, Johannes Neugebauer

J Chem Theory Comput· February 2022

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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths.
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, Paul L Türtscher, Jan P Unsleber

Acc Chem Res· January 2022

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The Exploration of Chemical Reaction Networks.
Jan P Unsleber, Markus Reiher

Annu Rev Phys Chem· April 2020

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Serenity: A subsystem quantum chemistry program.
Jan P Unsleber, Thomas Dresselhaus, Kevin Klahr, David Schnieders, Michael Böckers

J Comput Chem· May 2018

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DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pK of transition metal hydride complexes MHXL when X is varied?
Jan P Unsleber, Johannes Neugebauer, Robert H Morris

Dalton Trans· February 2018

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No need for external orthogonality in subsystem density-functional theory.
Jan P Unsleber, Johannes Neugebauer, Christoph R Jacob

Phys Chem Chem Phys· August 2016

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pH response and molecular recognition in a low molecular weight peptide hydrogel.
Stefanie C Lange, Jan Unsleber, Patrick Drücker, Hans-Joachim Galla, Mark P Waller

Org Biomol Chem· January 2015

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pH-Switchable ampholytic supramolecular copolymers.
Hendrik Frisch, Jan Patrick Unsleber, David Lüdeker, Martin Peterlechner, Gunther Brunklaus

Angew Chem Int Ed Engl· September 2013

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