Substituted corannulenes and sumanenes as fullerene receptors. A dispersion-corrected density functional theory study D Josa, J Rodríguez-Otero, EM Cabaleiro-Lago, LA Santos, TC Ramalho The Journal of Physical Chemistry A 118 (40), 9521-9528, 2014 | 53 | 2014 |
Reductive amination of levulinic acid to different pyrrolidones on Ir/SiO2-SO3H: Elucidation of reaction mechanism JJ Martínez, L Silva, HA Rojas, GP Romanelli, LA Santos, TC Ramalho, ... Catalysis Today 296, 118-126, 2017 | 41 | 2017 |
The pnictogen bond: a quantitative molecular orbital picture L de Azevedo Santos, TA Hamlin, TC Ramalho, FM Bickelhaupt Physical Chemistry Chemical Physics 23 (25), 13842-13852, 2021 | 38 | 2021 |
A Quantitative Molecular Orbital Perspective of the Chalcogen Bond L de Azevedo Santos, SCC van Der Lubbe, TA Hamlin, TC Ramalho, ... ChemistryOpen 10 (4), 391-401, 2021 | 34 | 2021 |
Ring-annelated corannulenes as fullerene receptors. A DFT-D study D Josa, LA dos Santos, I Gonzalez-Veloso, J Rodriguez-Otero, ... RSC Advances 4 (56), 29826-29833, 2014 | 34 | 2014 |
Front Cover: Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides (Chem. Asian J. 23/2020) D Rodrigues Silva, L de Azevedo Santos, MP Freitas, CF Guerra, ... Chemistry–An Asian Journal 15 (23), 3913-3913, 2020 | 33* | 2020 |
Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design E Margiotta, SCC van der Lubbe, L de Azevedo Santos, G Paragi, S Moro, ... Journal of chemical information and modeling 60 (3), 1317-1328, 2020 | 28 | 2020 |
Toward the classical description of halogen bonds: a quantum based generalized empirical potential for fluorine, chlorine, and bromine LA Santos, EFF da Cunha, TC Ramalho The Journal of Physical Chemistry A 121 (12), 2442-2451, 2017 | 23 | 2017 |
Molecularly imprinted polymers for selective adsorption of quinoline: theoretical and experimental studies LNM Saavedra, RG Penido, L de Azevedo Santos, TC Ramalho, ... RSC advances 8 (50), 28775-28786, 2018 | 21 | 2018 |
Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study L de Azevedo Santos, TC Ramalho, TA Hamlin, FM Bickelhaupt Journal of computational chemistry, 0 | 20 | |
Intermolecular Covalent Interactions: Nature and Directionality L de Azevedo Santos, T C. Ramalho, TA Hamlin, FM Bickelhaupt Chemistry–A European Journal, 2022 | 18 | 2022 |
The Gauche Effect in XCH2CH2X Revisited D Rodrigues Silva, L de Azevedo Santos, TA Hamlin, C Fonseca Guerra, ... ChemPhysChem 22 (7), 641-648, 2021 | 18 | 2021 |
Hydrophobic noncovalent interactions of inosine-phenylalanine: a theoretical model for investigating the molecular recognition of nucleobases LA Santos, EFF da Cunha, MP Freitas, TC Ramalho The Journal of Physical Chemistry A 118 (31), 5808-5817, 2014 | 15 | 2014 |
Could quantum mechanical properties be reflected on classical molecular dynamics? The case of halogenated organic compounds of biological interest LA Santos, IG Prandi, TC Ramalho Frontiers in Chemistry 7, 848, 2019 | 14 | 2019 |
The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine DR Silva, JM Silla, LA Santos, EFF da Cunha, MP Freitas Molecular informatics 38 (6), 1800167, 2019 | 7 | 2019 |
Experimental and theoretical studies of solvent polarity influence on the preparation of molecularly imprinted polymers for the removal of estradiol from water LP dos Santos Xavier, AC Dias, BEL Baeta, L de Azevedo Santos, ... New Journal of Chemistry 43 (4), 1775-1784, 2019 | 7 | 2019 |
Thermodynamic framework of hydrophobic/electrostatic interactions TC Ramalho, LA Santos, EFF da Cunha Journal of Biomolecular Structure and Dynamics 31 (9), 995-1000, 2013 | 7 | 2013 |
σ‐Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen‐Bonded Supramolecular Polymers L de Azevedo Santos, D Cesario, P Vermeeren, SCC van der Lubbe, ... ChemPlusChem 87 (2), e202100541, 2022 | 6 | 2022 |
Synthesis and special characterization through X-ray analysis of 1, 8-dioxooctahydroxanthenes ML da Silva, RR Teixeira, L de Azevedo Santos, FT Martins, TC Ramalho Arabian Journal of Chemistry 13 (1), 974-987, 2020 | 6 | 2020 |
Insights into the pharmaceuticals and mechanisms of neurological orphan diseases: current status and future expectations TC Ramalho, AA de Castro, TS Tavares, MC Silva, DR Silva, PH Cesar, ... Progress in neurobiology 169, 135-157, 2018 | 6 | 2018 |