DFTB Study of Corrosion Inhibitory Properties of (R)-(−) and (S)-(+)-Carvone Isomers Bruno Dantas da Fonseca Souza, Rodrigo Gester, Tarciso Andrade-Filho ACS Omega, 2026 High Resolution Image Download MS PowerPoint Slide Using density functional tight binding (DFTB) calculations, we investigate, for the first time, how molecular chirality modulates the corrosion-inhibition behavior of carvone isomers, the R - and S -isomers, to evaluate their potential as green organic inhibitors. We assess the isomers with respect to their interactions with the α-Fe(110) surface under various environmental conditions. Adsorption energies and geometries, density of states, and charge distribution are analyzed to describe the adsorption-driven inhibition mechanism. The adsorption of the isomers on the α-Fe(110) surface is driven by van der Waals, electrostatic, and chemical interactions. The results reveal that adsorption is governed by a combination of chemisorption and physisorption, mediated by the carbonyl oxygen and π-electron system of the cyclohex-2-enone ring. The ( S )-(+) isomer exhibits a greater corrosion inhibition capacity due to more favorable adsorption energies. The explicit inclusion of solvent water molecules during the simulations does not destabilize the inhibitor–surface interaction. These results indicate that the protective layer remains stable under hydrated conditions. These results suggest that ( R )-(−) and ( S )-(+)-carvone are promising candidates for sustainable corrosion inhibitors, with ( S )-(+)-carvone exhibiting superior adsorption stability.
Experimental and Theoretical Investigation of Flunitrazepam Electrochemical Behavior on Screen-Printed Electrodes: Low-Cost Strategy for Forensic Applications Ellem F. Lima, Jaciara S. Silva, Tarciso S. Andrade‐Filho, Raquel G. Rocha, Rodrigo A. A. Muñoz, Paulo T. Garcia Electroanalysis, 2025 The issue of drink spiking has attracted considerable worldwide attention, generating widespread public concern and fear. This practice entails the unsuspecting or willing ingestion of a substance that has been secretly introduced into a beverage. Flunitrazepam (FLU) is an important drug used for this purpose. Herein, commercial screen‐printed electrodes (SPEs) were used for detecting FLU in spiked beverage samples (mineral water, beer, red wine, Brazilian sugarcane and jambu spirit, and cashew juice). Computational methods revealed that the interaction between the analyte and the working electrode surface occurs through dispersion, applying the third‐order Self‐consistent Charge Density Functional Tight‐Binding (SCC‐DFTB) methodology. Under optimized square wave voltammetry (SWV) conditions, linear range from 4.8 to 14.4 mg L−1 and limits of detection (LOD) and quantification (LOQ) values were obtained at 0.01 and 0.04 mg L−1, respectively. Recovery values (80%–85%) for FLU in sugarcane and jambu spirit samples, achieved through the standard addition method, attested the high performance of proposed method.
Optical properties of sarcosine crystal under hydrostatic pressure: a DFT-based computational study Geanso M. de Moura, Sérgio Alves de Azevedo, Julio Ricardo Sambrano, Mateus R. Lage, Adenilson O. dos Santos, Stanislav R. Stoyanov, T. Andrade-Filho Physical Chemistry Chemical Physics, 2025 Organic crystals have become attractive for applications as nonlinear optical materials due to their nonlinear susceptibility, optical transparency, and other properties that can be tuned using elevated pressure.
Ascorbic Acid, Ascorbate, and Dehydroascorbic Acid as Green Corrosion Inhibitors: A Computational Investigation Bruno D. F. Souza, Mateus R. Lage, Adenilson Oliveira dos Santos, Francisco Ferreira de Sousa, Rodrigo Gester, Stanislav R. Stoyanov, Tarciso Andrade-Filho Corrosion and Materials Degradation, 2024 Ascorbic acid is widely used as an immunity-enhancing and antioxidant supplement for treating influenza and other virus-based illnesses. The lactone ring and the oxygenated groups make this system and derived structures attractive as possible environmentally friendly green corrosion inhibitors. Thus, we investigate the corrosion inhibition influence of ascorbic acid, ascorbate, and dehydroascorbic acid on the α-Fe(110) surface using density functional theory calculations. The adsorption, density of states, and charge transfer results indicate that dehydroascorbic acid is this series’s most potent corrosion inhibitor. The projected density of states near the Fermi energy reveals notable hybridization between the iron surface and dehydroascorbic acid adsorbed on it. The calculated structural, electronic, and energetic properties obtained in this work pave the way for understanding the corrosion inhibitory performance of the investigated systems.
A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal Geanso M. de Moura, Mateus R. Lage, Adenilson Santos, Rodrigo Gester, Stanislav R. Stoyanov, Tarciso Andrade-Filho Journal of Molecular Modeling, 2024 CONTEXT: We perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.7 GPa. Critical structural rearrangements, such as unit cell compression, head-to-tail compression, and molecular rotations, are investigated and elucidated in the context of experimental findings. Band gap energy tuning and density of state shifts indicative of band dispersion are presented concerning the structural changes arising from the elevated pressure. The calculated properties indicate that sarcosine holds great promise for application in electronic devices that involve pressure-induced structural changes. METHODS: Three widely used generalized gradient approximation functionals-PBE, PBEsol, and revPBE-are employed with Grimme's D3 dispersion correction. The non-local van der Waals density functional vdW-DF is also evaluated. The calculations are performed using the projector-augmented wave method in the Quantum Espresso software suite. The geometry optimization results are visualized using VMD. The Multiwfn and NCIPlot programs are used for wavefunction and intermolecular interaction analyses.
The Solute Polarization and Structural Effects on the Nonlinear Optical Response of Based Chromone Molecules Sávio Fonseca, Neidy S. S. dos Santos, Antonio R. da Cunha, Sylvio Canuto, Patricio F. Provasi, Tarciso Andrade‐Filho, Rodrigo Gester Chemphyschem, 2023 The solute polarization due to solvent is a an electrostatic quantum effect that impacts diverse molecular properties, including the nonlinear optical response of a material. An iterative procedure that allows updating the solute charge distribution in the presence of the solvent is combined with a sequential Monte Carlo/Quantum Mechanics methodology and Density Functional Theory methods to evaluate the nonlinear optical (NLO) response using the hyper Rayleigh scattering (HRS) of a series of chromones recently identified in Chamaecrista diphylla, an herbaceous plant abundant throughout the Americas and used in folk medicine. From this study, it is determined that from gas to solvent environment, the systems acquire low refractive index (n) and an improvement of the first hyperpolarizability (βHRS), signaling potential NLO uses. It is shown that the octupolar contributions (βJ=3) superate the dipolar ones (βJ=1) and dominate the second‐order optical response in both gas and liquid phases, which indicate nontrivial optical materials. Moreover, the solvent environment and structural changes in the periphery can tune significantly the dipolar/octupolar balance, showing a key to control the decoupling between these contributions.
DFTB Study of Corrosion Inhibitory Properties of (R)-(−) and (S)-(+)-Carvone Isomers BDF Souza, R Gester, T Andrade-Filho ACS Omega 11, 15902–15910 , 2026 2026
Adsorption of phenol on kaolinite and montmorillonite (001) surfaces: A comprehensive theoretical first-principles vdW-DF study E Santana, TS Ferreira, T Andrade-Filho Computational Materials Science 263, 114455 , 2025 2025 Citations: 1
Atomistic Simulation of Amylopectin Gelatinization in Aqueous NaOH Solution. BMF Sousa, FM Langon, T Andrade-Filho Colloids and Surfaces A: Physicochemical and Engineering Aspects, 138451 , 2025 2025
Experimental and Theoretical Investigation of Flunitrazepam Electrochemical Behavior on Screen‐Printed Electrodes: Low‐Cost Strategy for Forensic Applications EF Lima, JS Silva, TS Andrade‐Filho, RG Rocha, RAA Munoz, PT Garcia Electroanalysis 37 (8), e70031 , 2025 2025 Citations: 1
Optical properties of sarcosine crystal under hydrostatic pressure: a DFT-based computational study GM de Moura, SA de Azevedo, JR Sambrano, MR Lage, AO Dos Santos, ... Physical Chemistry Chemical Physics 27 (26), 14042-14053 , 2025 2025 Citations: 2
Ascorbic acid, ascorbate, and dehydroascorbic acid as green corrosion inhibitors: A computational investigation BDF Souza, MR Lage, AO Santos, FF Sousa, R Gester, SR Stoyanov, ... Corrosion and Materials Degradation 5 (4), 615-623 , 2024 2024 Citations: 5
A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal GM de Moura, MR Lage, A Santos, R Gester, SR Stoyanov, ... Journal of Molecular Modeling 30 (11), 368 , 2024 2024 Citations: 4
Nonlinear optical response of α-terpinolene and β-phellandrene chromophores: An octupolar gas-to-solvent enhancement able to retain light conduction NSS dos Santos, S Fonseca, A Moura, AR da Cunha, PF Provasi, ... Optik 291, 171199 , 2023 2023 Citations: 2
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics JCM Lobato, T da Silva Arouche, J Del Nero, R dos Santos Borges, ... Journal of Molecular Structure 1286, 135604 , 2023 2023 Citations: 14
Biotransformation of 1-nitro-2-phenylethane 2-phenylethanol from fungi species of the Amazon biome: an experimental and theoretical analysis NSS Dos Santos, S Fonseca, FF Almeida, E Belo, M Siqueira, ... Journal of Molecular Modeling 29 (8), 223 , 2023 2023 Citations: 3
The solute polarization and structural effects on the nonlinear optical response of based chromone molecules S Fonseca, NSS Dos Santos, AR da Cunha, S Canuto, PF Provasi, ... ChemPhysChem 24 (12), e202300060 , 2023 2023 Citations: 7
Nickel ion removal system using activated carbon: A theoretical investigation NML Gester, TA da Silva, JD Oliveira, RIS Santos, MRS Siqueira, ... Computational and Theoretical Chemistry 1221, 114055 , 2023 2023 Citations: 2
The importance of the density functional theory exchange–correlation hartree–fock term in magnetic resonance: Application to an aqueous environment PF Provasi, L Modesto-Costa, F Sampaio, T Silva, AR da Cunha, ... The Journal of Physical Chemistry A 127 (3), 619-626 , 2023 2023 Citations: 13
Experimental and theoretical study of nitro compounds to aromatic alcohol: a sustainable biocatalytic transformation from Amazonian fungi NSS dos Santos, S Fonseca, FF Almeida, E Belo, M Siqueira, ... Sociedad Brasilera de Química Teórica , 2023 2023
Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussion FF Almeida, L Modesto-Costa, AR Da Cunha, DA Santos, ... Chemical Physics Letters 804, 139867 , 2022 2022 Citations: 8
Designing a novel organometallic chalcone with an enormous second-harmonic generation response S Fonseca, L Modesto-Costa, E Milan-Garces, T Andrade-Filho, R Gester, ... Materials Today Communications 31, 103762 , 2022 2022 Citations: 3
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections S Fonseca, L Santos, R Pereira, L Modesto-Costa, AR da Cunha, ... Journal of Molecular Modeling 28 (4), 85 , 2022 2022 Citations: 12
Simulation of Iron Corrosion Inhibition by Biological Molecules Thymol and Carvacrol. RGS Santos, TAS Barbosa, MPA Mafra, AF Ribeiro, FF Sousa, ... Materials Letters 308, 131249 , 2022 2022 Citations: 11
Prediction of electronic and vibrational properties of poly (hexamethylene biguanide) hydrochloride: A combined theoretical and experimental investigation AM Rodrigues, SYS Silva, MN Oliveira, GCA De Oliveira, ALF Novais, ... Journal of Molecular Structure 1246, 131176 , 2021 2021 Citations: 9
Insights and modelling on the nonlinear optical response, reactivity, and structure of chalcones and dihydrochalcones T Andrade-Filho, T Silva, E Belo, A Raiol, RVS de Oliveira, PSB Marinho, ... Journal of Molecular Structure 1246, 131182 , 2021 2021 Citations: 19
MOST CITED SCHOLAR PUBLICATIONS
Water-driven stabilization of diphenylalanine nanotube structures T Andrade-Filho, TC Martins, FF Ferreira, WA Alves, AR Rocha Theoretical Chemistry Accounts 135 (8), 185 , 2016 2016 Citations: 56
Strong enhancement of NLO response of methyl orange dyes through solvent effects: A sequential Monte Carlo/DFT investigation V Manzoni, L Modesto-Costa, J Del Nero, T Andrade-Filho, R Gester Optical Materials 94, 152-159 , 2019 2019 Citations: 54
The effects of water molecules on the electronic and structural properties of peptide nanotubes T Andrade-Filho, FF Ferreira, WA Alves, AR Rocha Physical Chemistry Chemical Physics 15 (20), 7555-7559 , 2013 2013 Citations: 51
Solvent effects on Stokes shifts, and NLO response of thieno [3, 4-b] pyrazine: A comprehensive QM/MM investigation V Manzoni, R Gester, AR da Cunha, T Andrade-Filho, R Gester Journal of Molecular Liquids 335, 115996 , 2021 2021 Citations: 40
Multifunctional biosensors based on peptide–polyelectrolyte conjugates S Kogikoski, CP Sousa, MS Liberato, T Andrade-Filho, T Prieto, ... Physical Chemistry Chemical Physics 18 (4), 3223-3233 , 2016 2016 Citations: 40
The UV-vis absorption spectrum of the flavonol quercetin in methanolic solution: A theoretical investigation T Andrade-Filho, TCS Ribeiro, J Del Nero The European Physical Journal E 29 (3), 253-259 , 2009 2009 Citations: 40
Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation ÂCM Pimenta, T Andrade-Filho, V Manzoni, J Del Nero, R Gester Theoretical Chemistry Accounts 138 (2), 27 , 2019 2019 Citations: 31
Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the B m and C Forms LF L. da Silva, T Andrade-Filho, PTC Freire, JM Filho, JG da Silva Filho, ... The Journal of Physical Chemistry A 121 (25), 4830-4842 , 2017 2017 Citations: 30
Solvent enhancement and isomeric effects on the NLO properties of a photoinduced cis-trans azomethine chromophore: A sequential MC/QM study A Raiol, AR da Cunha, V Manzoni, T Andrade-Filho, R Gester Journal of Molecular Liquids 340, 116887 , 2021 2021 Citations: 29
Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method ES Moraes, GF Reis, J Cruz, K Cozzolino, AFG Neto, T Andrade-Filho, ... Journal of Molecular Modeling 26 (4), 79 , 2020 2020 Citations: 20
Insights and modelling on the nonlinear optical response, reactivity, and structure of chalcones and dihydrochalcones T Andrade-Filho, T Silva, E Belo, A Raiol, RVS de Oliveira, PSB Marinho, ... Journal of Molecular Structure 1246, 131182 , 2021 2021 Citations: 19
Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory … TS Arouche, AY Martins, TC Ramalho, RNC Júnior, FLP Costa, TSA Filho, ... Journal of Nanoscience and Nanotechnology 21 (4), 2075–2089 , 2021 2021 Citations: 19
Theoretical study of thieno [3, 4-b] pyrazine derivatives with enhanced NLO response R Gester, A Torres, AR da Cunha, T Andrade-Filho, V Manzoni Chemical Physics Letters 781, 138976 , 2021 2021 Citations: 17
Experimental and theoretical spectroscopic characterization, NLO response, and reactivity of the pharmacological agent spilanthol and analogues A Raiol, M Pinheiro, E Belo, AR da Cunha, AMR Marinho, SYS Silva, ... Journal of Molecular Structure 1227, 129423 , 2021 2021 Citations: 17
Adsorption study of 4-nitrophenol onto kaolinite (001) surface: A van der Waals density functional study E Santana, RD Possa, ALF Novais, V Manzoni, ERP Novais, TC Martins, ... Materials Chemistry and Physics 271, 124887 , 2021 2021 Citations: 16
Observation and analysis of incoherent second-harmonic generation in gold nanoclusters with six atoms R Barbosa-Silva, ML Silva-Neto, D Bain, L Modesto-Costa, ... The Journal of Physical Chemistry C 124 (28), 15440-15447 , 2020 2020 Citations: 16
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics JCM Lobato, T da Silva Arouche, J Del Nero, R dos Santos Borges, ... Journal of Molecular Structure 1286, 135604 , 2023 2023 Citations: 14
The importance of the density functional theory exchange–correlation hartree–fock term in magnetic resonance: Application to an aqueous environment PF Provasi, L Modesto-Costa, F Sampaio, T Silva, AR da Cunha, ... The Journal of Physical Chemistry A 127 (3), 619-626 , 2023 2023 Citations: 13
Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution T Andrade-Filho, HS Martins, J Del Nero Theoretical Chemistry Accounts 121 (3), 147-153 , 2008 2008 Citations: 13
A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections S Fonseca, L Santos, R Pereira, L Modesto-Costa, AR da Cunha, ... Journal of Molecular Modeling 28 (4), 85 , 2022 2022 Citations: 12
