Thomas Weymuth
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View article: Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies
Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies Open
Binding free energies are key elements in understanding and predicting the strength of protein-drug interactions. While classical free energy simulations yield good results for many purely organic ligands, drugs, including transition metal…
View article: Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies
Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies Open
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such hybrid models, relevant structural regi…
View article: How to use quantum computers for biomolecular free energies
How to use quantum computers for biomolecular free energies Open
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide range of biological phenomena from how cells send and receive …
View article: <scp>Heron:</scp>Visualizing and Controlling Chemical Reaction Explorations and Networks
<span>Heron:</span>Visualizing and Controlling Chemical Reaction Explorations and Networks Open
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 complexity of the tasks and in the amount of generated data. An effi…
View article: Classification of electronic structures and state preparation for quantum computation of reaction chemistry
Classification of electronic structures and state preparation for quantum computation of reaction chemistry Open
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is reduc…
View article: Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks Open
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 complexity of the tasks and in the amount of generated data. An effi…
View article: SCINE—Software for chemical interaction networks
SCINE—Software for chemical interaction networks Open
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 calculations on individual structures as well as on simple relations…
View article: Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning" Open
This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol. The set is structures as follows: analysis: Contains the script used to analyze the exploration and the output of …
View article: Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning"
Supporting Information for the Journal Article "Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning" Open
This data set contains all data produced when exploring the Williamson ether synthesis starting from iodoethane and phenol. The set is structures as follows: analysis: Contains the script used to analyze the exploration and the output of …
View article: High-throughput <i>ab initio</i> reaction mechanism exploration in the cloud with automated multi-reference validation
High-throughput <i>ab initio</i> reaction mechanism exploration in the cloud with automated multi-reference validation Open
Quantum chemical calculations on atomistic systems have evolved into a standard approach to studying molecular matter. These calculations often involve a significant amount of manual input and expertise, although most of this effort could …
View article: Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment" Open
This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files: "structures.json", contain…
View article: Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment" Open
This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files: "structures.json", contain…
View article: Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with <scp>Sparrow</scp>
Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with <span>Sparrow</span> Open
Semi-empirical quantum chemical approaches are known to compromise accuracy for the feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virt…
View article: Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning
Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning Open
We demonstrate and discuss the feasibility of autonomous first-principles mechanistic explorations for providing quantum chemical data to enhance the confidence of data-driven retrosynthetic and synthesis design based on molecular transfor…
View article: High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation Open
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 input and expertise although most of this effort could be a…
View article: Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment"
Supporting Information for the Journal Article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment" Open
This dataset contains the supporting information for the journal article "High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference treatment". It consists of two files: "structures.json", contain…
View article: Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow Open
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in interactive quantum mechanical studies, high-throughput virtual …
View article: Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning
Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning Open
Data-driven synthesis planning has seen remarkable successes in recent years by virtue of modern approaches of artificial intelligence that efficiently exploit vast databases with experimental data on chemical reactions. However, this succ…
View article: Ultra‐fast spectroscopy for <scp>high‐throughput</scp> and interactive quantum chemistry
Ultra‐fast spectroscopy for <span>high‐throughput</span> and interactive quantum chemistry Open
We present ultra‐fast quantum chemical methods for the calculation of infrared and ultraviolet–visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures. Characterist…
View article: Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry
Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry Open
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures. Characterist…
View article: The transferability limits of static benchmarks
The transferability limits of static benchmarks Open
Since the errors of quantum chemical methods can strongly vary across chemical space, the transferability of traditional benchmarks is limited. This can be overcome by quantifying the uncertainty of quantum chemical results in a system-foc…
View article: Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths Open
Quantum mechanical methods have been well-established for the elucidation of reaction paths of chemical processes and for the explicit dynamics of molecular systems. While they are usually deployed in routine manual calculations on reactio…
View article: Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry
Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry Open
The impossibility of experiencing the molecular world with our senses hampers teaching and understanding chemistry because very abstract concepts (such as atoms, chemical bonds, molecular structure, reactivity) are required for this proces…
View article: qcscine/readuct: Release 2.0.0
qcscine/readuct: Release 2.0.0 Open
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View article: Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)<sub>3</sub>]<sup>3+</sup>
Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)<sub>3</sub>]<sup>3+</sup> Open
Raman optical activity spectra of Λ-tris(ethylenediamine)-rhodium(III) {[Rh(en)3]3+} have been calculated at 16 on-, near-, and off-resonant wavelengths between 290 and 800 nm. The resulting spectra are analyzed in detail with a focus on t…
View article: Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity
Redox‐Active Chiroptical Switching in Mono‐ and Bis‐Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity Open
Introducing one or two alkynyl–iron moieties onto a carbo[6]helicene results in organometallic helicenes ( 2 a , b ) that display strong chiroptical activity combined with efficient redox‐triggered switching. The neutral and oxidized forms…
View article: Statistical Analysis of Semiclassical Dispersion Corrections
Statistical Analysis of Semiclassical Dispersion Corrections Open
Semiclassical dispersion corrections developed by Grimme and co-workers have become indispensable in applications of Kohn-Sham density functional theory. A deeper understanding of the underlying parametrization might be crucial for well-fo…