TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorFederal University of Paraíba-
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorSilva, Jeronimo F.-
Autor(es): dc.creatorFabris, Guilherme S. L.-
Autor(es): dc.creatorSambrano, Julio R.-
Autor(es): dc.creatorAlbuquerque, Anderson R.-
Autor(es): dc.creatorMaia, Ary S.-
Data de aceite: dc.date.accessioned2025-08-21T21:09:47Z-
Data de disponibilização: dc.date.available2025-08-21T21:09:47Z-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-07-29-
Data de envio: dc.date.issued2023-04-10-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.jcim.3c00302-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/247079-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/247079-
Descrição: dc.descriptionWe present TopIso3D Viewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topological analysis calculations through the Topond package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP) and Critical Points of the Laplacian of the electron density (LCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser. For validation of the software, several systems with 0-3D dimensions were studied. In addition, the topology of urea molecular crystal and its isolated molecule were revisited.-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionNPE-LACOM Federal University of Paraíba, Paraíba-
Descrição: dc.descriptionPostgraduate Program in Science and Engineering of Materials Federal University of Rio Grande do Norte, Rio Grande do Norte-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Paraíba-
Descrição: dc.descriptionInstitute of Chemistry Federal University of Rio Grande do Norte, Rio Grande do Norte-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, Paraíba-
Formato: dc.format1999-2013-
Idioma: dc.languageen-
Relação: dc.relationJournal of Chemical Information and Modeling-
???dc.source???: dc.sourceScopus-
Título: dc.titleTopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.