Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water T Malaspina, K Coutinho, S Canuto The Journal of chemical physics 117 (4), 1692-1699, 2002 | 126 | 2002 |
Storing energy in biodegradable electrochemical supercapacitors G Colherinhas, T Malaspina, EE Fileti acs Omega 3 (10), 13869-13875, 2018 | 62 | 2018 |
Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment EE Fileti, K Coutinho, T Malaspina, S Canuto Physical Review E 67 (6), 061504, 2003 | 61 | 2003 |
Polymorphism of anti-HIV drug efavirenz: investigations on thermodynamic and dissolution properties C Fandaruff, GS Rauber, AM Araya-Sibaja, RN Pereira, CEM De Campos, ... Crystal growth & design 14 (10), 4968-4975, 2014 | 57 | 2014 |
Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols EE Fileti, R Rivelino, F de Brito Mota, T Malaspina Nanotechnology 19 (36), 365703, 2008 | 56 | 2008 |
Structure and UV−Vis Spectrum of C60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study T Malaspina, EE Fileti, R Rivelino The Journal of Physical Chemistry B 111 (41), 11935-11939, 2007 | 49 | 2007 |
Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations R Rivelino, T Malaspina, EE Fileti Physical Review A—Atomic, Molecular, and Optical Physics 79 (1), 013201, 2009 | 40 | 2009 |
Elucidating the stability of bolaamphiphilic polypeptide nanosheets using atomistic molecular dynamics T Malaspina, EE Fileti, G Colherinhas Physical Chemistry Chemical Physics 19 (47), 31921-31928, 2017 | 27 | 2017 |
Assessing the interaction between surfactant-like peptides and lipid membranes T Malaspina, G Colherinhas, F de Oliveira Outi, EE Fileti RSC advances 7 (57), 35973-35981, 2017 | 25 | 2017 |
Predicting the properties of a new class of host–guest complexes: C 60 fullerene and CB [9] cucurbituril E Fileti, G Colherinhas, T Malaspina Physical Chemistry Chemical Physics 16 (41), 22823-22829, 2014 | 22 | 2014 |
Ab initio study of weakly bound halogen complexes: RX⋯ PH 3 HC Georg, EE Fileti, T Malaspina Journal of Molecular Modeling, 1-8, 2012 | 20 | 2012 |
Computational study of the properties of acetonitrile/water-in-salt hybrid electrolytes as electrolytes for supercapacitors P Inoue, E Fileti, T Malaspina The Journal of Physical Chemistry B 124 (27), 5685-5695, 2020 | 18 | 2020 |
Peculiar aqueous solubility trend in cucurbiturils unraveled by atomistic simulations T Malaspina, E Fileti, VV Chaban The Journal of Physical Chemistry B 120 (30), 7511-7516, 2016 | 16 | 2016 |
Unraveling local structures of Salt-in-Water and Water-in-Salt electrolytes via ab initio molecular dynamics T Malaspina, G Colherinhas, SE Weitzner, BC Wood, EE Fileti Journal of Molecular Liquids 383, 122097, 2023 | 14 | 2023 |
Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations T Malaspina, IV Voroshylova, MNDS Cordeiro, EE Fileti Journal of Molecular Liquids 390, 122946, 2023 | 9 | 2023 |
GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions G Colherinhas, EE Fileti, T Malaspina Journal of Molecular Modeling 24, 1-9, 2018 | 9 | 2018 |
Effect of solute flexibility and polarization on the solvatochromic shift of a brominated merocyanine dye in water: A sequential MD/QM study T Malaspina, EE Fileti, EL Bastos International Journal of Quantum Chemistry 111 (7‐8), 1607-1615, 2010 | 9 | 2010 |
The gas-phase alcoholysis of protonated homoleptic alkoxysilanes R Rainone, T Malaspina, LA Xavier, JM Riveros European Journal of Mass Spectrometry 16 (3), 379, 2010 | 9 | 2010 |
The relative stability of the two isomers of AlP3 T Malaspina, K Coutinho, S Canuto Chemical physics letters 411 (1-3), 14-17, 2005 | 9 | 2005 |
Prediction of the hydration properties of diamondoids from free energy and potential of mean force calculations C Maciel, T Malaspina, EE Fileti The Journal of Physical Chemistry B 116 (45), 13467-13471, 2012 | 8 | 2012 |