Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations-Reference-Cited by-同舟云学术

Extending the Applicability of the Semi-experimental Approach by Means of “Template Molecule” and “Linear Regression” Models on Top of DFT Computations

Published:2021-11-09 Issue:45 Volume:125 Page:9904-9916
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Melli Alessio¹²^ORCID,Tonolo Francesca¹²,Barone Vincenzo¹^ORCID,Puzzarini Cristina²^ORCID

Affiliation:

1. Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy

2. Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, Via Selmi 2, 40126 Bologna, Italy

Funder

Ministero dell'Istruzione, dell'Universit?? e della Ricerca

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c07828

Reference75 articles.

1. The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms

2. Microwave Spectroscopy

3. Rotational spectroscopy meets theory

4. Accurate molecular structures of small- and medium-sized molecules

Cited by 33 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Experimental, benchmarks and theoretical investigations into the complexation of chalcopyrite and silica with guar gum and beneficiation of a siliceous copper ore using polyethylene oxide as a silica depressant;Minerals Engineering;2024-09

2. Structure determination of 2,5-difluorophenol by microwave spectroscopy;Journal of Molecular Structure;2024-09

3. The Semiexperimental Approach at Work: Equilibrium Structure of Radical Species;The Journal of Physical Chemistry A;2024-07-11

4. Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS);The Journal of Chemical Physics;2024-07-03

5. Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, β-Estradiol, and Estriol;The Journal of Physical Chemistry A;2024-03-26