Zobrazeno 1 - 10 of 10 pro vyhledávání: '"Santana, Otávio Luís"'
1
Dissertation/ Thesis
Desenvolvimento de métodos e aplicativos para o estado do transporte de elétrons em sistemas-modelo
Autor: SANTANA, Otávio Luís de
Publikováno v: Repositório Institucional da UFPEUniversidade Federal de PernambucoUFPE.
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Externí odkaz: https://repositorio.ufpe.br/handle/123456789/9697
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2
Akademický článek
A multireference configuration interaction study with singles and doubles of some mesoionic rings: reaction and activation free energies for the ring‐opening reaction.
Autor: Silva Filho, Antônio João1 (AUTHOR), Santana, Otávio Luís1 (AUTHOR), Monte, Elizete Ventura1 (AUTHOR), Monte, Silmar Andrade1 (AUTHOR) silmar@quimica.ufpb.br
Publikováno v: International Journal of Quantum Chemistry. 12/5/2020, Vol. 120 Issue 23, p1-14. 14p.
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3
Akademický článek
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4
Akademický článek
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5
Akademický článek
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6
Otimização de protocolo computacional para predição de valores de pKa em solução de dimetilsulfóxido com modelos implícito e híbrido
Autor: Araújo, Sayonara Maria Ferreira de
Publikováno v: Biblioteca Digital de Teses e Dissertações da UFPB
Universidade Federal da Paraíba (UFPB)
instacron:UFPB
The acidity or basicity of a compound consists of a property that is a direct reflection of its propensity to donate or accept a proton and its knowledge is of fundamental importance for the understanding of several chemical and biochemical processes
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::ff0bfd49ff8be33133f2910d0663e634
https://repositorio.ufpb.br/jspui/handle/123456789/24229
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7
Heterocíclicos Mesoiônicos: estudo teórico da estabilidade dos derivados dos oxazóis (C3 H 2 NO-RY) e Tiazois (C3 H 2 NS-RY), com Y = O ou S e R = H, CH3, NH2 ou CN
Autor: Silva Filho, Antonio João da
Publikováno v: Biblioteca Digital de Teses e Dissertações da UFPB
Universidade Federal da Paraíba (UFPB)
instacron:UFPB
Mesoionics are five or six-membered heterocyclic structures with a wide variety of applications, such as synthesis of other heterocycles, transition metal complexes and biological activity and non-linear optics. This class of molecules has as charact
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::032c5d674686c5a8d1b98b1897de315c
https://repositorio.ufpb.br/jspui/handle/123456789/20375
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8
Potenciais de redução em meio aquoso: aplicação e desenvolvimento de protocolos de calculo baseados em modelos implícitos e métodos híbridos
Autor: Silva, Daniel Gabriel da
Publikováno v: Biblioteca Digital de Teses e Dissertações da UFPB
Universidade Federal da Paraíba (UFPB)
instacron:UFPB
The implicit solvent models were parameterized to predict solvation free energies of neutral and ionic solutes, which can be combined with experimental energies or ab initio of the respective gas-phase systems to estimate the energy variations in the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::2b65e832ef8a34417b3fdf328ea1b1d6
https://repositorio.ufpb.br/jspui/handle/123456789/19724
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9
Cálculo de potenciais de redução em meio aprótico (dmf) de adutos da reação de Morita-Baylis-Hillman com potencialidades biológicas anti-leishmania
Autor: Silva, Amauri Francisco da
Publikováno v: Biblioteca Digital de Teses e Dissertações da UFPB
Universidade Federal da Paraíba (UFPB)
instacron:UFPB
Nitroaromatic compounds derived from Morita-Baylis-Hillman reaction (RMBH) have been tested in the treatment of most neglected diseases such as malaria, Chagas disease and leishmaniasis. An important experimental observation is the relation between b
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::5f124e65bf0fe2f9d41728c156a212be
https://repositorio.ufpb.br/jspui/handle/tede/9221
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10
Estudo do caráter dirradicalar de compostos da classe 1,3-Oxazol e 1,3-Tiazol
Autor: Dantas, Lucinêz da Cruz
Publikováno v: Biblioteca Digital de Teses e Dissertações da UFPB
Universidade Federal da Paraíba (UFPB)
instacron:UFPB
The mesoionic compounds can not be represented by a purely ionic or covalent structure. Are neutral compounds that have well-separated regions of positive and negative charges, leading to a high dipole moment. They show wide range of applications, th
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______3056::109d7a7d99081f544616f52297f96368
https://repositorio.ufpb.br/jspui/handle/tede/7095
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