المؤلفون: Sandra Ramirez-Montes, Luis A. Zárate-Hernández, Jose A. Rodriguez, Eva M. Santos, Julián Cruz-Borbolla

المصدر: Molecules, Vol 27, Iss 23, p 8220 (2022)

مصطلحات موضوعية: DFT, organosulfur compounds, acrylamide mitigation, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/27/23/8220; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/d2dc732311e6474e86ba3271989208c9

المؤلفون: Emma H. Acosta-Jiménez, Luis A. Zárate-Hernández, Rosa L. Camacho-Mendoza, Simplicio González-Montiel, José G. Alvarado-Rodríguez, Carlos Z. Gómez-Castro, Miriam Pescador-Rojas, Amilcar Meneses-Viveros, Julián Cruz-Borbolla

المصدر: Molecules, Vol 27, Iss 17, p 5530 (2022)

مصطلحات موضوعية: QSTR, toxicity, carbamates, DFT, acetylcholinesterase, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/27/17/5530; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/6105cac2af5c44feb573631c037a9629

المؤلفون: José Manuel Vásquez-Pérez, Luis Ángel Zárate-Hernández, Carlos Zepactonal Gómez-Castro, Uriel Alejandro Nolasco-Hernández

المصدر: Journal of Chemical Information and Modeling. 63:1157-1165

مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::926e5aeea0a16f74232504373018b3a5
https://doi.org/10.1021/acs.jcim.2c01187

المؤلفون: Luis Ángel Zárate-Hernández, José Manuel Vásquez-Pérez, Julián Cruz-Borbolla

المصدر: Journal of Chemical Theory and Computation. 18:4565-4573

مصطلحات موضوعية: Iron, Molecular Dynamics Simulation, Physical and Theoretical Chemistry, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3600005c79098002b122ac3998ca486a
https://doi.org/10.1021/acs.jctc.1c01157

المؤلفون: Miguel Angel Amado-Briseño, Luis Ángel Zárate-Hernández, Karina Alemán-Ayala, Oscar Coreño Alonso, Julián Cruz-Borbolla, José Manuel Vásquez-Pérez, Víctor Esteban Reyes-Cruz, María Aurora Veloz-Rodríguez, Esteban Rueda-Soriano, Thangarasu Pandiyan, Rosa Angeles Vázquez-García

المصدر: Molecules, Vol 24, Iss 5, p 849 (2019)

مصطلحات موضوعية: mechanochemistry, oligophenyleneimines, photochromics, theoretical calculations, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/24/5/849; https://doaj.org/toc/1420-3049; https://doaj.org/article/190347a2c89445b68c8a01c8534856e1

الاتاحة: https://doi.org/10.3390/molecules24050849
https://doaj.org/article/190347a2c89445b68c8a01c8534856e1

المؤلفون: Julian Cruz-Borbolla, Rosa L. Camacho-Mendoza, Leticia Feria, Luis Ángel Zárate-Hernández, José G. Alvarado-Rodríguez

المصدر: Journal of Molecular Modeling. 28

مصطلحات موضوعية: Corrosion, Inorganic Chemistry, Computational Theory and Mathematics, Static Electricity, Organic Chemistry, Quantitative Structure-Activity Relationship, Adsorption, Physical and Theoretical Chemistry, Density Functional Theory, Catalysis, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70051ef78cdc4624d00dc79503209d31
https://doi.org/10.1007/s00894-022-05240-6

المؤلفون: Simplicio González-Montiel, Rosa L. Camacho-Mendoza, Luis A. Zárate Hernández, Julián Cruz-Borbolla

المصدر: Journal of molecular graphicsmodelling. 104

مصطلحات موضوعية: Quantitative structure–activity relationship, Coefficient of determination, Materials science, Correlation coefficient, Energy conversion efficiency, Quantitative Structure-Activity Relationship, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Computer Graphics and Computer-Aided Design, 0104 chemical sciences, Dye-sensitized solar cell, Computational chemistry, Materials Chemistry, Solar Energy, Physical and Theoretical Chemistry, Organic Chemicals, 0210 nano-technology, Absorption (electromagnetic radiation), Coloring Agents, Spectroscopy, Basis set, Applicability domain

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b4737ebfa2f8521dc96ae30c92385c6
https://pubmed.ncbi.nlm.nih.gov/33556645

المؤلفون: Jesús-Alberto Alvarez-Hernández, Noemí Andrade-López, José G. Alvarado-Rodríguez, Simplicio González-Montiel, Luis Ángel Zárate-Hernández, Julián Cruz-Borbolla

المصدر: Polyhedron. 214:115635

مصطلحات موضوعية: Inorganic Chemistry, Materials Chemistry, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::4bb5d98222f0188c3ae1011ea0180038
https://doi.org/10.1016/j.poly.2021.115635

المؤلفون: José G. Alvarado-Rodríguez, Rosa L. Camacho-Mendoza, José M. Vásquez-Pérez, Luis Ángel Zárate-Hernández, Pandiyan Thangarasu, Julián Cruz-Borbolla

المصدر: Computational and Theoretical Chemistry. 1126:54-64

مصطلحات موضوعية: Electron density, 010405 organic chemistry, Thioanisole, chemistry.chemical_element, 010402 general chemistry, Condensed Matter Physics, Anisole, 01 natural sciences, Biochemistry, Sulfur, 0104 chemical sciences, Catalysis, chemistry.chemical_compound, chemistry, Computational chemistry, HSAB theory, Molecular orbital, Physical and Theoretical Chemistry, Bond energy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::908c9b53c95d4db70077abe476d4686b
https://doi.org/10.1016/j.comptc.2018.01.017

المؤلفون: Esteban Rueda-Soriano, Víctor Esteban Reyes-Cruz, José M. Vásquez-Pérez, Julián Cruz-Borbolla, María Aurora Veloz-Rodríguez, Luis Ángel Zárate-Hernández, Karina Alemán-Ayala, Rosa Angeles Vázquez-García, Miguel Angel Amado-Briseño, Thangarasu Pandiyan, Oscar Coreño Alonso

المصدر: Molecules, Vol 24, Iss 5, p 849 (2019)
Molecules
Volume 24
Issue 5

مصطلحات موضوعية: Models, Molecular, Materials science, Absorption spectroscopy, Band gap, Polymers, Pharmaceutical Science, Spectrum Analysis, Raman, Article, Analytical Chemistry, Benzaldehyde, lcsh:QD241-441, Photochromism, chemistry.chemical_compound, lcsh:Organic chemistry, Mechanochemistry, Drug Discovery, Spectroscopy, Fourier Transform Infrared, Physical and Theoretical Chemistry, HOMO/LUMO, theoretical calculations, Chloroform, Aniline Compounds, Organic Chemistry, oligophenyleneimines, chemistry, Models, Chemical, Chemistry (miscellaneous), Molecular Medicine, Physical chemistry, Quantum Theory, Thermodynamics, Density functional theory, Spectrophotometry, Ultraviolet, photochromics, mechanochemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a93b092dd539ae2509f354b389d2766
https://www.mdpi.com/1420-3049/24/5/849