The DOI matches its Crossref record; 129 of the 129 references it cites were found in a registry or an index.
Automated exploration of the low-energy chemical space with fast quantum chemical methods
Abstract
We propose and discuss an efficient scheme for the in silico sampling for parts of the molecular low-energy chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
The Cambridge Structural Database
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Cited by
CREST—A program for the exploration of low-energy molecular chemical space
Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., et al. (2024) · The Journal of Chemical Physics · doi:10.1063/5.0197592 · Cited by 574
Self-citationNandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
From QCEIMS to QCxMS: A Tool to Routinely Calculate CID Mass Spectra Using Molecular Dynamics
Koopman, J., & Grimme, S. (2021) · Journal of the American Society for Mass Spectrometry · doi:10.1021/jasms.1c00098 · Cited by 80
Self-citationComputational enzyme design by catalytic motif scaffolding
Braun, M., Tripp, A., Chakatok, M., Kaltenbrunner, S., Fischer, C., Stoll, D., Bijelic, A., Elaily, W., Totaro, M. G., Moser, M., et al. (2026) · Nature · doi:10.1038/s41586-025-09747-9 · Cited by 73
Equivariant Graph Neural Networks for Toxicity Prediction
Cremer, J., Medrano Sandonas, L., Tkatchenko, A., Clevert, D.-A., & De Fabritiis, G. (2023) · Chemical Research in Toxicology · doi:10.1021/acs.chemrestox.3c00032 · Cited by 62
Metadata
- Authors
- Pracht, P., Bohle, F., & Grimme, S.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2020
- Volume
- 22
- Issue
- 14
- Pages
- 7169-7192
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W3006234984
- Cited by
- 2,363
- References
- 129
- FWCI
- 95.52
- Type
- journal article
- Language
- en
- Open access
- closed
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- Pracht, P., Bohle, F., & Grimme, S. (2020). Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics. https://doi.org/10.1039/c9cp06869d
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
