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Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation.
J Chem Phys. 2020 Nov 28;153(20):204111. doi: 10.1063/5.0033326.
J Chem Phys. 2020.
PMID: 33261488
Impact of quantum-chemical metrics on the machine learning prediction of electron density.
Briling KR, Fabrizio A, Corminboeuf C.
Briling KR, et al.
J Chem Phys. 2021 Jul 14;155(2):024107. doi: 10.1063/5.0055393.
J Chem Phys. 2021.
PMID: 34266253
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Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity.
Fabrizio A, Briling K, Grisafi A, Corminboeuf C.
Fabrizio A, et al.
Chimia (Aarau). 2020 Apr 29;74(4):232-236. doi: 10.2533/chimia.2020.232.
Chimia (Aarau). 2020.
PMID: 32331538
Free article.
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Learning the Exciton Properties of Azo-dyes.
Vela S, Fabrizio A, Briling KR, Corminboeuf C.
Vela S, et al. Among authors: briling kr.
J Phys Chem Lett. 2021 Jul 1;12(25):5957-5962. doi: 10.1021/acs.jpclett.1c01425. Epub 2021 Jun 22.
J Phys Chem Lett. 2021.
PMID: 34157226
Free article.
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SPAHM: the spectrum of approximated Hamiltonian matrices representations.
Fabrizio A, Briling KR, Corminboeuf C.
Fabrizio A, et al. Among authors: briling kr.
Digit Discov. 2022 Apr 4;1(3):286-294. doi: 10.1039/d1dd00050k. eCollection 2022 Jun 13.
Digit Discov. 2022.
PMID: 35769206
Free PMC article.
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Comment on "A new parametrizable model of molecular electronic structure" [J. Chem. Phys. 135, 134120 (2011)].
Briling KR.
Briling KR.
J Chem Phys. 2017 Oct 21;147(15):157101. doi: 10.1063/1.5000525.
J Chem Phys. 2017.
PMID: 29055299
No abstract available.
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Benchmarking machine-readable vectors of chemical reactions on computed activation barriers.
van Gerwen P, Briling KR, Calvino Alonso Y, Franke M, Corminboeuf C.
van Gerwen P, et al. Among authors: briling kr.
Digit Discov. 2024 Mar 7;3(5):932-943. doi: 10.1039/d3dd00175j. eCollection 2024 May 15.
Digit Discov. 2024.
PMID: 38756222
Free PMC article.
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SPAHM(a,b): Encoding the Density Information from Guess Hamiltonian in Quantum Machine Learning Representations.
Briling KR, Calvino Alonso Y, Fabrizio A, Corminboeuf C.
Briling KR, et al.
J Chem Theory Comput. 2024 Feb 13;20(3):1108-1117. doi: 10.1021/acs.jctc.3c01040. Epub 2024 Jan 16.
J Chem Theory Comput. 2024.
PMID: 38227222
Free PMC article.
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