Výsledky vyhledávání - "semiempirical method"

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Analysis and projection of global sea level with the aid of a semi-empirical method

Autor: Kovačić, Ela

U radu je korištena poluempirijska fizikalna relacija globalne razine mora i globalne temperature zraka. Ortogonalnom regresijom podataka određeni su inercijalni i ravnotežni koeficijenti koji služe za izračun vremena odziva mora. Pretpostavka j

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3908::e3acb1144ad0f73229c1da77f86103ad
https://repozitorij.pmf.unizg.hr/islandora/object/pmf:11200

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Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results

Autor: Toru Saito, Manami Fujiwara, Yu Takano

Publikováno v: Molecules, Vol 23, Iss 12, p 3332 (2018)

We report a reparameterization of PM6 parameters for fluorine and chlorine using our training set containing transition metal complexes. Spin unrestricted calculations with the resulting rPM6 (UrPM6) were examined quantitatively using two test sets:

Externí odkaz: https://doaj.org/article/7b44c21e65574adfa66f02cde5032023

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Mathematical Modeling of the Electron Structure of Polymer Matrix PVDF+PB(ZRTiO3)+(SiO2)6 Hybrid Micro- and Nanocomposite

Autor: Arzuman Gardashkhan oğlu Gasanov, Azad Bayramov

Publikováno v: Volume: 3, Issue: 1 21-28
Aksaray University Journal of Science and Engineering

Developments of composite materials with organic and inorganic components discover the new possibilities in material science. At present, the numerous kinds of polymer materials with various physical mechanical and electro physical characteristics ar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0d9015bdf594ab5ba7c7bd763632e836
https://doi.org/10.29002/asujse.483503

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Fast exploration of potential energy surfaces with a joint venture of quantum chemistry, evolutionary algorithms and unsupervised learning

Autor: Giordano Mancini, Marco Fusè, Federico Lazzari, Vincenzo Barone

Contemporary molecular spectroscopy allows the study of flexible molecules, whose conformational behavior is ruled by flat potential energy surfaces (PESs) involving a large number of energy minima with comparable stability. Under such circumstances

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4ca6bbdd0ded041c98f8558703c4cef
https://hdl.handle.net/11379/567788

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Akademický článek

UDP-N-acetilglicosamina enolpiruvil transferase: determinação dos estados de protonação de resíduos de aminoácidos do sítio ativo pelo método PM6

Autor: Anivaldo Xavier de Souza, Carlos Mauricio R. Sant'Anna

Publikováno v: Química Nova, Vol 35, Iss 8, Pp 1522-1586 (2012)

UDP-N-acetylglucosamine-enolpyruvyl transferase (MurA) catalyzes the reaction between phosphoenol pyruvate and UDP-N-acetylglucosamine. We present a theoretical approach using the semiempirical PM6 method for defining protonation state of three activ

Externí odkaz: https://doaj.org/article/f634de903a0f4ff09d0b2fe2835662e5

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Molecular modeling applied to vulcanization

Autor: Martins, Caio Daflon, cdaflonmartins@gmail.com

Publikováno v: Biblioteca Digital de Teses e Dissertações da UERJ
Universidade do Estado do Rio de Janeiro (UERJ)
instacron:UERJ

Submitted by Pâmela CTC/E (pamela.flegr@uerj.br) on 2022-01-05T19:10:43Z No. of bitstreams: 1 DISSERTAÇÃO - CAIO DAFLON MARTINS - 2021 - COMPLETO PDF.pdf: 4504984 bytes, checksum: 2d474b2420811e8f6ab9be2430942164 (MD5) Made available in DSpace on

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::c8e4786a6274f82e120ff103bdc06a02
http://www.bdtd.uerj.br/handle/1/17057

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Symmetry-adapted HAM/3 method and its application to some symmetric molecules

Autor: Narita Susumu, Shibuya Tai-ichi, Fujiwara Fred Y., Takahata Yuji

Publikováno v: Journal of the Brazilian Chemical Society, Vol 15, Iss 3, Pp 445-449 (2004)

The semiempirical HAM/3 method developed by Lindholm and coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states. We have recently proposed a group-theoretical approach to remedy the i

Externí odkaz: https://doaj.org/article/24442b6f31ed43e8ab35e1ad8bc001c8

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Theoretical Study on the Interaction of o-Tetrafluorophenylene Mercury with Ethylene and Acetylene

Autor: Eduardo A. Castro

Publikováno v: Molecules, Vol 8, Iss 5, Pp 418-429 (2003)

The results of a theoretical study on the interaction of o-tetrafluorophenylene mercury with ethylene and acetylene are reported. The AM1 molecular orbital semiempirical method is applied through a complete optimization procedure without any restrict

Externí odkaz: https://doaj.org/article/48c805ac520a477d9d851e3eae41dc26

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