| 2020 |
Artigo em periódico |
Systematic Gauge-Including Atomic Orbital-Hybrid Density Functional Theory Linear Regressions for 13</sup> C NMR Chemical Shifts Calculation
Sara Sâmitha SOUZA; Mariana Aparecida De Souza MARTINS; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Da Silva MOTA; Costa Fabio L P
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
DOI 10.1166/asem.2020.2508
ISSN 2164-6627
|
PS
General Physics and Astronomy
|
| 2020 |
Artigo em periódico |
Molecular Interactions Between DNA; Cocaine and Its Metabolites
Brunna Do Socorro Moura De SOUSA; Igor L G PEREIRA; Arthur F V F REIS; Abel Ferreira Gomes NETO; Ramalho Teodorico C et al
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
DOI 10.1166/asem.2020.2498
ISSN 2164-6627
|
LS
Biochemistry; Genetics and Molecular Biology (miscellaneous)
|
| 2020 |
Artigo em periódico |
Trapping Using Molecular Dynamics of Natural Gas in Carbon Nanotubes Under the External Uniform Electric Field
Tiago Da Silva AROUCHE; Júlio César Nunes AIRES; Taís Sousa De Sá PEREIRA; Abel Ferreira Gomes NETO; Jose Francisco Silva COSTA et al
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
DOI 10.1166/asem.2020.2641
ISSN 2164-6627
|
LS
Biochemistry; Genetics and Molecular Biology (miscellaneous)
|
| 2020 |
Artigo em periódico |
Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method
Edimilson Dos Santos MORAES; Gustavo Fonseca REIS; Jorddy Neves Da CRUZ; Klaus COZZOLINO; Abel Ferreira Gomes NETO et al
JOURNAL OF MOLECULAR MODELING
DOI 10.1007/s00894-020-4327-6
ISSN 1610-2940
|
PS
General Chemical Engineering
|
| 2020 |
Artigo em periódico |
Theoretical Raman and Infrared Spectra for Amphetamine; Methamphetamine and 3;4-Methylenedioxymethamphetamine
Leandro Gadelha SILVA; Abel Ferreira Gomes NETO; José Francisco Da Silva COSTA; Taís Sousa De Sá PEREIRA; Mozaniel Santana De OLIVEIRA et al
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
DOI 10.1166/asem.2020.2622
ISSN 2164-6627
|
PS
Spectroscopy
|
| 2020 |
Artigo em periódico |
Theoretical study of the adsorption of diphenylalanine on pristine graphene
D A Silva ALVES; M V S CAMARA; Antonio Maia De Jesus Chaves NETO; Rodrigo Do Monte GESTER; Tarcísio Silva De Andrade FILHO
THEORETICAL CHEMISTRY ACCOUNTS
DOI 10.1007/s00214-020-02594-z
ISSN 1432-881X
|
SH
Accounting
|
| 2020 |
Artigo em periódico |
Carbon-13 Nuclear Magnetic Resonance Chemical Shift Calculation Protocol Applied to Rigid Triterpenes Molecules
Rênica Alves De Morais ROCHA; Giacomello Thais FOREST; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Da Silva MOTA; Costa Fabio L P
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
DOI 10.1166/asem.2020.2636
ISSN 2164-6627
|
PS
Spectroscopy
|
| 2020 |
Artigo em periódico |
Heavy Metals Nanofiltration Using Nanotube and Electric Field by Molecular Dynamics
Tiago Da Silva AROUCHE; Rosely Maria Dos Santos CAVALEIRO; Phellipe Seichi Martins TANOE; Taís Sousa De Sá PEREIRA; Tarcísio Silva De Andrade FILHO et al
Journal of Nanomaterials
DOI 10.1155/2020/4063201
ISSN 1687-4110
|
PS
General Chemical Engineering
|
| 2020 |
Artigo em periódico |
Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics
Roseane Maria Ribeiro COSTA; Antonio Maia De Jesus Chaves NETO; Davi Do Socorro Barros BRASIL
THEORETICAL CHEMISTRY ACCOUNTS
DOI 10.1007/s00214-020-02620-0
ISSN 1432-881X
|
PS
Theoretical Computer Science
|
| 2020 |
Artigo em periódico |
Use of Replaced Chalcones to Generate a 13C Chemical Shift Staging Factor for Chalcone and Its Derivate
Thais Forest GIACOMELLO; Gunar Vingre Da Silva MOTA; Antonio Maia De Jesus Chaves NETO; Fabio Luiz Paranhos COSTA
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
ISSN 2164-6627
|
PS
General Chemistry
|
| 2020 |
Artigo em periódico |
Experimental and theoretical Nuclear Magnetic Resonance data from tryptanthrin; an alkaloid with potential activity against human coronavirus
Fabio Luiz Paranhos COSTA; Sidnei Bessa De Oliveira FERNANDES; Catharina Eccard FINGOLO; Fabio BOYLAN; Antonio Maia De Jesus Chaves NETO et al
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
ISSN 2164-6627
|
LS
Biochemistry; Genetics and Molecular Biology (miscellaneous)
|
| 2020 |
Artigo em periódico |
Interactions Between Remdesivir; Ribavirin; Favipiravir; Galidesivir; Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking
Tiago Da Silva AROUCHE; Arthur F V F REIS; Anderson Yuri Martins Da SILVA; José Francisco Da Silva COSTA; Raul Nunes De Carvalho JUNIOR et al
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY
DOI 10.1166/jnn.2020.18955
ISSN 1533-4880
|
LS
Biochemistry
|
| 2020 |
Artigo em periódico |
Protocolo de Cálculo de Deslocamento Químico de RMN de 13C Aplicado a Moléculas Rígidas de Triterpenos
Rênica Alves De Morais ROCHA; Thais Forest GIACOMELLO; Gunar Vingre Da Silva MOTA; Antonio Maia De Jesus Chaves NETO; Fabio Luiz Paranhos COSTA
REVISTA VIRTUAL DE QUÍMICA
ISSN 1984-6835
|
PS
Physical and Theoretical Chemistry
|
| 2020 |
Artigo em periódico |
Chemical Composition; Antimicrobial Properties of Siparuna guianensis Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent
Mozaniel Santana De OLIVEIRA; Jorddy Neves Da CRUZ; Wanessa Almeida Da COSTA; Sebastião Gomes SILVA; Mileide Da Paz BRITO et al
MOLECULES
DOI 10.3390/molecules25173852
ISSN 1420-3049
|
LS
General Biochemistry; Genetics and Molecular Biology
|
| 2020 |
Artigo em periódico |
13C NMR Chemical Shift Calculation Applied to Differentiation of Regioisomers Triterpenes
Rênica Alves De Morais ROCHA; Thais Forest GIACOMELLO; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Da Silva MOTA; Fabio Luiz Paranhos COSTA
REVISTA VIRTUAL DE QUÍMICA
DOI 10.21577/1984-6835.20200078
ISSN 1984-6835
|
PS
Spectroscopy
|
| 2020 |
Artigo em periódico |
Alkylated Sesamol Derivatives as Potent Antioxidants
Ivanete Cardoso PALHETA; Lanalice Rodrigues FERREIRA; Joyce Karen Lima VALE; Osmarina Pereira Da Paixão E SILVA; Anderson Manoel HERCULANO et al
MOLECULES
DOI 10.3390/molecules25143300
ISSN 1420-3049
|
PS
Organic Chemistry
|
| 2020 |
Artigo em periódico |
Electron Scattering Processes in Steroid Molecules via NEGF-DFT: The Opening of Conduction Channels by Central Oxygen
Denner Felipe S FERREIRA; Werbeston Douglas De OLIVEIRA; Ezequiel De Andrade BELO; Rodrigo Do Monte GESTER; Marcelo Ricardo Souza SIQUEIRA et al
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
DOI 10.1016/j.jmgm.2020.107755
ISSN 1093-3263
|
PS
Theoretical Computer Science
|
| 2020 |
Artigo em periódico |
Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule
Aldimar Machado RODRIGUES; Antonio Raiol Palheta JUNIOR; Mayra Suelen Da Silva PINHEIRO; Andrey Moacir Do Rosário MARINHO; Antonio Maia De Jesus Chaves NETO et al
Journal of Nanostructure in Chemistry
DOI 10.1007/s40097-020-00359-5
ISSN 2193-8865
|
PS
Materials Science (miscellaneous)
|
| 2020 |
Artigo em periódico |
The Problem and the Environmental Impact of Solid Waste in the Paramajó River; Abaetetuba-Pará; Brazil
Benezade Barreto Da TRINDADE; Jonata Da Trindade FERREIRA; José Francisco Da Silva COSTA; Antonio Maia De Jesus Chaves NETO; Manoel Carlos Guimarães Da SILVA et al
Agricultural Research & Technology
DOI 10.19080/ARTOAJ.2020.25.556297\\
ISSN 2471-6774
|
PS
Waste Management and Disposal
|
| 2020 |
Artigo em periódico |
Gauge-Including-Atomic-Orbitals-mPW1PW91/6-31G(d) Scaling Factor as a Satisfactory Cost-Effectiveness Ratio for H-1 Nuclear Magnetic Resonance Chemical Shift Calculations
Evani Ferreira CARDOSO; Ana Carolina Ferreira De ALBUQUERQUE; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Silva MOTA; Costa Fabio Luiz PARANHOS
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
ISSN 2164-6627
|
PS
General Physics and Astronomy
|
| 2020 |
Artigo em periódico |
An Application of the PCM Model for Obtaining Chalcones Magnetic Properties Agnes
Agnes Jalowitzki SILVA; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Da Silva MOTA; Thais Forest GIACOMELLO; Costa Fabio Luiz PARANHOS
ADVANCED SCIENCE; ENGINEERING AND MEDICINE
ISSN 2164-6627
|
PS
General Physics and Astronomy
|
| 2020 |
Artigo em periódico |
A Matemática na Partitura Musical nos Compassos Simples
Marinaldo Carvalho LOBATO; Maurício Dos Santos LOBATO; Antonio Maia De Jesus Chaves NETO; Marcel Brito SOARES; José Maria Dos Santos Lobato JUNIOR et al
Brazilian Journal of Development
DOI 10.34117/bjdv6n11-402
ISSN 2525-8761
|
SH
Music
|
| 2020 |
Artigo em periódico |
Diferenciação de Triterenos Regiosoméricos por Meio de Cálculos de Deslocamento Químico de RMN de 13C
Rênica Alves De Morais ROCHA; Thais Forest GIACOMELLO; Antonio Maia De Jesus Chaves NETO; Gunar Vingre Silva MOTA; Fabio Luiz Paranhos COSTA
REVISTA VIRTUAL DE QUÍMICA
ISSN 1984-6835
|
PS
Organic Chemistry
|
| 2020 |
Artigo em periódico |
UV-Vis; IR; and Raman Study of Carajurine as Potential Solar Cells
Mauro José Guerreiro VELOSO; Cardoso José Augusto Dos SANTOS; Ivana De Freitas CUNHA; Tiago Da Silva AROUCHE; Taís Sousa De Sá PEREIRA et al
SENSOR LETTERS (PRINT)
DOI 10.1166/sl.2020.4265
ISSN 1546-198X
|
PS
Spectroscopy
|
| 2019 |
Capítulo de livro |
Supercritical CO2 Application in Essential Oil Extraction
Mozaniel Santana De OLIVEIRA; Sebastião Gomes SILVA; Jorddy Neves Da CRUZ; Eduardo ORTIZ; Wanessa Almeida Da COSTA et al
Industrial Applications of Green Solvents Volume II
ISBN 9781644900307
|
PS
Chemical Engineering (miscellaneous)
|