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Revisiting the structure of Heliannuol L: A computational approach

Magnetic resonance in chemistry, 2022-04, Vol.60 (4), p.434-441

2022

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Combined application of DP4+ and ANN‐PRA to determine the relative configuration of natural products: The alpha‐bisabol case study

Magnetic resonance in chemistry, 2022-06, Vol.60 (6), p.533-540

2022

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Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol

Journal of molecular modeling, 2021-02, Vol.27 (3), p.80-80, Article 80

2021

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Structure reassignment and absolute configuration of 9- epi-presilphiperfolan-1-ol

Tetrahedron letters, 2010-04, Vol.51 (15), p.1963-1965

2010

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A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods

Journal of molecular modeling, 2021-04, Vol.27 (4), p.116-116, Article 116

2021

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(−)- epi-Presilphiperfolan-1-ol, a new triquinane sesquiterpene from the essential oil of Anemia tomentosa var. anthriscifolia (Pteridophyta)

Tetrahedron letters, 2009-08, Vol.50 (33), p.4785-4787

2009

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GIAO-B3LYP Low Computational Cost Scaling Factor for 13C NMR Chemical Shifts Calculation

Journal of computational and theoretical nanoscience, 2011-07, Vol.8 (7), p.1166-1172

2011

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Bathysa australis Vanillic Acid (4-hydroxy-3-methoxybenzoic acid) Isolation by Countercurrent Chromatographic and Characterization by NMR 1H and 13C Experimental and Theoretical GIAO-B3PW91/cc-pVDZ//B3PW91/cc-pVDZ Chemical Shifts

Journal of computational and theoretical nanoscience, 2014-08, Vol.11 (8), p.1732-1737

2014

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High Cost-Effectiveness Ratio: GIAO-MPW1PW91/6-31G(d)//MPW1PW91/6-31G(d) Scaling Factor for 13C Nuclear Magnetic Resonance Chemical Shifts Calculation

Journal of computational and theoretical nanoscience, 2014-01, Vol.11 (1), p.219-225

2014

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Theoretical Study on Styrenes Planarity: Styrene and p-Hydroxi-Styrene

Advanced science letters, 2010-12, Vol.3 (4), p.507-511

2010

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Ultraviolet Spectroscopy and Density of State for Free Oseltamivir in Aqueous Solution by Computational Methods

Journal of computational and theoretical nanoscience, 2011-04, Vol.8 (4), p.586-592

2011

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A Combined Molecular Docking and Density Functional Theory Nuclear Magnetic Resonance Study of Trans-Dehydrocrotonin Interacting with COVID-19 Main Protease and Severe Acute Respiratory Syndrome Coronavirus 2 3C-Like Protease

Journal of nanoscience and nanotechnology, 2021-11, Vol.21 (11), p.5399-5407

2021

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Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

Journal of nanoscience and nanotechnology, 2021-11, Vol.21 (11), p.5499-5509

2021

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Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases

Journal of nanoscience and nanotechnology, 2021-04, Vol.21 (4), p.2075-2089

2021

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Tryptanthrin(indolo[2,1-b]quinazoline-6,12-dione) Isolation from Leaves of Couroupita guianensis and Its Characterization by NMR Experimental and GIAO-DFT Data

Journal of computational and theoretical nanoscience, 2017-05, Vol.14 (5), p.2383-2388

2017

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Carbon-13 Nuclear Magnetic Resonance Chemical Shift Calculation Protocol Applied to Rigid Triterpenes Molecules

Advanced science, engineering and medicine, 2020-08, Vol.12 (8), p.995-1001

2020

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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

Advanced science, engineering and medicine, 2020-08, Vol.12 (8), p.1095-1101

2020

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13C NMR Chemical Shift Calculation Applied to Differentiation of Regioisomers Triterpenes

Revista Virtual de Química, 2020, Vol.12 (4), p.913-929

2020

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Systematic Gauge-Including Atomic Orbital-Hybrid Density Functional Theory Linear Regressions for 13 C NMR Chemical Shifts Calculation

Advanced science, engineering and medicine, 2020-03, Vol.12 (3), p.364-370

2020

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Experimental and Theoretical Nuclear Magnetic Resonance Data from Tryptanthrin, an Alkaloid with Potential Activity Against Human Coronavirus

Advanced science, engineering and medicine, 2020-07, Vol.12 (7), p.963-969

2020

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High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G(d)//PM7 Scaling Factor for 13 C NMR Chemical Shifts Calculation

Journal of computational and theoretical nanoscience, 2015-09, Vol.12 (9), p.2195-2201

2015

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CÁLCULOS DE RMN DE 13C POR MEIO DAS ABORDAGENS GIAO, CSGT E IGAIM: FATORES DE ESCALONAMENTOS PARA TERPENOS / 13C NMR CALCULATIONS USING THE GIAO, CSGT AND IGAIM APPROACHES: SCALING FACTORS FOR TERPENES

Brazilian Journal of Development, 2021, Vol.7 (3), p.21247-21257

2021

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COMBINAÇÃO DE FATORES DE ESCALONAMENTOS DE DESLOCAMENTOS QUÍMICOS DE RMN DE 13C E 1H (BASEADOS EM REGRESSÕES LINEARES) E DE REDES NEURAIS PARA AUXILIAR A DETERMINAÇÃO ESTRUTURAL DA SAVININA / COMBINATION OF SCALING FACTORS OF 13C AND 1H NMR CHEMICAL SHIFTS (BASED ON LINEAR REGRESSIONS) AND NEURAL NETWORKS TO AID THE STRUCTURAL DETERMINATION OF SAVININ

Brazilian Journal of Development, 2021, Vol.7 (3), p.22930-22939

2021

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COMBINAÇÃO DE FATORES DE ESCALONAMENTOS DE DESLOCAMENTOS QUÍMICOS DE RMN DE 13C E 1H (BASEADOS EM REGRESSÕES LINEARES) E DE REDES NEURAIS PARA AUXILIAR A DETERMINAÇÃO ESTRUTURAL DA SAVININA / COMBINATION OF 13C AND 1H NMR CHEMICAL SHIFT SCALING FACTORS (BASED ON LINEAR REGRESSIONS) AND NEURAL NETWORKS TO AID SAVININA STRUCTURAL DETERMINATION

Brazilian Journal of Development, 2021, Vol.7 (3), p.31999-32008

2021

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A Comparative Quantum Chemical Study of a Novel Synthetic Prenylated Chalcone: High Accuracy of NMR 13 C GIAO-DFT Scaling Factor Calculations at the mPW91PW91/6-31 G(d) Level of Theory

Journal of computational and theoretical nanoscience, 2015-09, Vol.12 (9), p.2202-2207

2015

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Revisiting the structure of Heliannuol L: A computational approach

Combined application of DP4+ and ANN‐PRA to determine the relative configuration of natural products: The alpha‐bisabol case study

Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol

Structure reassignment and absolute configuration of 9- epi-presilphiperfolan-1-ol

A theoretical study to the loliolide molecule and its isomers: a study by circular dichroism, QTAIM, and NMR theoretical methods

(−)- epi-Presilphiperfolan-1-ol, a new triquinane sesquiterpene from the essential oil of Anemia tomentosa var. anthriscifolia (Pteridophyta)

GIAO-B3LYP Low Computational Cost Scaling Factor for 13C NMR Chemical Shifts Calculation

Bathysa australis Vanillic Acid (4-hydroxy-3-methoxybenzoic acid) Isolation by Countercurrent Chromatographic and Characterization by NMR 1H and 13C Experimental and Theoretical GIAO-B3PW91/cc-pVDZ//B3PW91/cc-pVDZ Chemical Shifts

High Cost-Effectiveness Ratio: GIAO-MPW1PW91/6-31G(d)//MPW1PW91/6-31G(d) Scaling Factor for 13C Nuclear Magnetic Resonance Chemical Shifts Calculation

Theoretical Study on Styrenes Planarity: Styrene and p-Hydroxi-Styrene

Ultraviolet Spectroscopy and Density of State for Free Oseltamivir in Aqueous Solution by Computational Methods

A Combined Molecular Docking and Density Functional Theory Nuclear Magnetic Resonance Study of Trans-Dehydrocrotonin Interacting with COVID-19 Main Protease and Severe Acute Respiratory Syndrome Coronavirus 2 3C-Like Protease

Hormones Nanofiltration in Carbon Nanotubes and Boron Nitride Nanotubes Using Uniform External Electric Field Through Molecular Dynamics

Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases

Tryptanthrin(indolo[2,1-b]quinazoline-6,12-dione) Isolation from Leaves of Couroupita guianensis and Its Characterization by NMR Experimental and GIAO-DFT Data

Carbon-13 Nuclear Magnetic Resonance Chemical Shift Calculation Protocol Applied to Rigid Triterpenes Molecules

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

13C NMR Chemical Shift Calculation Applied to Differentiation of Regioisomers Triterpenes

Systematic Gauge-Including Atomic Orbital-Hybrid Density Functional Theory Linear Regressions for 13 C NMR Chemical Shifts Calculation

Experimental and Theoretical Nuclear Magnetic Resonance Data from Tryptanthrin, an Alkaloid with Potential Activity Against Human Coronavirus

High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G(d)//PM7 Scaling Factor for 13 C NMR Chemical Shifts Calculation

CÁLCULOS DE RMN DE 13C POR MEIO DAS ABORDAGENS GIAO, CSGT E IGAIM: FATORES DE ESCALONAMENTOS PARA TERPENOS / 13C NMR CALCULATIONS USING THE GIAO, CSGT AND IGAIM APPROACHES: SCALING FACTORS FOR TERPENES

A Comparative Quantum Chemical Study of a Novel Synthetic Prenylated Chalcone: High Accuracy of NMR 13 C GIAO-DFT Scaling Factor Calculations at the mPW91PW91/6-31 G(d) Level of Theory

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