3,096 research outputs found
PROLINE Exploration Data Set
No full textThis repository contains the data underlying the results concerning the
exploration of reactions of the proline-catalyzed Michael addition of
propanal and nitropropene presented in
Bensberg, M.; Reiher, M. 2023, arXiv:2212.14135 [physics.chem-ph]
Supporting Information: SOED Python Code
No full textSupporting Information: Code for calculating the SOAP and SOED kernels, according to S. Gugler, M. Reiher, J. Chem. Theory Comput. 2022; doi.org/10.1021/acs.jctc.2c00718 (arXiv:2207.03599)
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
Full text linkIn the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of traditional electronic structure approaches. The development of the quantum chemical DMRG has been remarkably fast: it has already become one of the reference approaches for large-scale multiconfigurational calculations. This perspective discusses the major features of DMRG, highlighting its strengths and weaknesses also in comparison with other novel approaches. The method is presented following its historical development, starting from its original formulation up to its most recent applications. Possible routes to recover dynamical correlation are discussed in detail. Emerging new fields of applications of DMRG are explored, such as its time-dependent formulation and the application to vibrational spectroscopy. Published under license by AIP Publishing
KIEA-IRES Exploration II: Morris Sensitivity-analysis-driven Refinement
No full text<p>This repository contains the data for the automated reaction network exploration of the Eschemoser-Claisen rearrangements of allyl alcohol and furfuryl alcohol using Morris sensitivity analysis as a measure for the targeted network refinement, as presented in</p>
<p>Bensberg, M.; Reiher, M., Uncertainty-aware First-principles Exploration of Chemical Reaction Networks, **2023** arXiv, DOI: 10.48550/ARXIV.2312.15477.</p>
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KIEA-IRES Exploration II: Morris Sensitivity-analysis-driven Refinement
No full text<p>This repository contains the data for the automated reaction network exploration of the Eschemoser-Claisen rearrangements of allyl alcohol and furfuryl alcohol using Morris sensitivity analysis as a measure for the targeted network refinement, as presented in</p>
<p>Bensberg, M.; Reiher, M., Uncertainty-aware First-principles Exploration of Chemical Reaction Networks, **2023** arXiv, DOI: 10.48550/ARXIV.2312.15477.</p>
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Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
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Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we review how a property of these frontier orbitals,
namely the entanglement entropy is related to static electron correlation. A subset of orbitals, the so-called active orbital space is an essential ingredient for all multi-configurational methods. We proposed an automated selection of this active orbital space, that would otherwise be a tedious
and error prone manual procedure, based on entanglement measures. Here, we extend this scheme to demonstrate its capability for the selection of consistent active spaces for several excited states and along reaction coordinates.
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CoRe Optimizer: An All-in-One Solution for Machine Learning
No full text<p>This repository contains the Continual Resilient (CoRe) optimizer software, the lifelong Machine Learning Potential (lMLP) software, and the performance evaluation presented in M. Eckhoff, M. Reiher, CoRe Optimizer: An All-in-One Solution for Machine Learning, <a href="https://arxiv.org/abs/2307.15663">arXiv:2307.15663</a> [cs.LG] (2023). Moreover, the scripts employed for the machine learning tasks with all model and trainings details are provided here as well as compiled raw results and scripts for analysis and plotting.</p>
SUM Reaction Data: The Chemoton 2.0 Data Set
No full textThis repository contains the data underlying the results presented in Unsleber, J. P.; Grimmel, S. A.; Reiher, M. 2022, arXiv:2202.13011 [physics.chem-ph]
IRES-KIEA Exploration I: Local Sensitivity-driven Refinement
No full text<p>This repository contains the data for the automated reaction network exploration of the Eschenmoser-Claisen rearrangements of allyl alcohol and furfuryl alcohol using local sensitivity analysis as a measure for the targeted network refinement, as presented in</p>
<p>Bensberg, M.; Reiher, M., Uncertainty-aware First-principles Exploration of Chemical Reaction Networks, **2023** arXiv, DOI: 10.48550/ARXIV.2312.15477.</p>
<p>Furthermore, it contains the data for the expoloration of the network of the Eschenmoser--Claisen rearrangement of allyl alcohol explored without refinement and the electronic structure model combinations PBE0-D3//GFN2 as well as DLPNO-CCSD(T)//PBE-D3.</p>
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Data Set for the Journal Article "Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates"
No full text<p>This repository containes the data generated by ASAP and discussed in the journal article [Csizi, K.-S. and Reiher, M., 2023, arXiv:2307.16344], including Cartesian coordinates of training and test set molecules, and MD trajectories. </p>
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