209 citations · 434 across the 8 of their papers we have counts for
8 papers
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber +6
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexit…
SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks
Jan P. Unsleber, Stephanie A. Grimmel, Markus Reiher
Fueled by advances in hardware and algorithm design, large-scale automated explorations of chemical reaction space have become possible. Here, we present our approach to an open-so…
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner +4
Quantum mechanical methods have been devised for the elucidation and clarification of reaction paths of chemical processes over decades. While they are typically deployed in routin…
Solvation Free Energies in Subsystem Density Functional Theory
Moritz Bensberg, Paul L. Türtscher, Jan P. Unsleber +2
For many chemical processes the accurate description of solvent effects are vitally important. Here, we describe a hybrid ansatz for the explicit quantum mechanical description of…
The Exploration of Chemical Reaction Networks
Jan P. Unsleber, Markus Reiher
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially…