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Thaciana Malaspina
Thaciana Malaspina
Professora Associada - Universidade Federal de São Paulo - Instituto de Ciência e Tecnologia -Campus
E-mail confirmado em unifesp.br
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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
1242002
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
612003
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
542008
Storing energy in biodegradable electrochemical supercapacitors
G Colherinhas, T Malaspina, EE Fileti
acs Omega 3 (10), 13869-13875, 2018
532018
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
502014
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
492007
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 79 (1), 013201, 2009
392009
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
272017
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
242017
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
222014
Ab initio study of weakly bound halogen complexes: RX⋯ PH 3
HC Georg, EE Fileti, T Malaspina
Journal of Molecular Modeling, 1-8, 2012
202012
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
162016
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
142020
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
92023
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
92010
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
82012
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
82010
The relative stability of the two isomers of AlP3
T Malaspina, K Coutinho, S Canuto
Chemical physics letters 411 (1-3), 14-17, 2005
82005
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
72018
Hydration properties of the polyalanines by atomistic molecular dynamics
T Malaspina, F de Oliveira Outi, G Colherinhas, EE Fileti
Journal of Molecular Liquids 244, 285-290, 2017
62017
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