| Water-driven stabilization of diphenylalanine nanotube structures T Andrade-Filho, TC Martins, FF Ferreira, WA Alves, AR Rocha Theoretical Chemistry Accounts 135, 1-8, 2016 | 52 | 2016 |
| 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 | 46 | 2013 |
| 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 | 44 | 2019 |
| 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 | 38 | 2016 |
| 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, 253-259, 2009 | 36 | 2009 |
| 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, 1-6, 2019 | 29 | 2019 |
| Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm 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 | 24 | 2017 |
| 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 | 22 | 2021 |
| 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, 1-11, 2020 | 18 | 2020 |
| 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 | 16 | 2021 |
| Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution T Andrade-Filho, HS Martins, J Del Nero Theoretical Chemistry Accounts 121, 147-153, 2008 | 14 | 2008 |
| 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 | 12 | 2020 |
| 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 | 10 | 2021 |
| 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 | 10 | 2021 |
| 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 | 10 | 2021 |
| Encapsulation ability of silicon carbide and boron nitride nanotubes for spilanthol molecule AM Rodrigues, AR Palheta-Júnior, MSS Pinheiro, AMR Marinho, ... Journal of Nanostructure in Chemistry 11, 203-213, 2021 | 9 | 2021 |
| 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 | 8 | 2021 |
| Theoretical study of the adsorption of diphenylalanine on pristine graphene DA Silva-Alves, MVS Camara, AMJ Chaves-Neto, R Gester, ... Theoretical Chemistry Accounts 139, 1-5, 2020 | 8 | 2020 |
| 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 | 7 | 2023 |
| 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 | 7 | 2022 |
