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1

Polymorphism of Anti-HIV Drug Efavirenz: Investigations on Thermodynamic and Dissolution Properties

Fandaruff, Cinira, Rauber, Gabriela S., Araya-Sibaja, Andrea M., Pereira, Rafael N., de Campos, Carlos E. M., Rocha, Helvécio V. A., Monti, Gustavo A., Malaspina, Thaciana, Silva, Marcos A. S., Cuffin

Journal:

Crystal Growth & Design

Year:

2014

Language:

english

File:

PDF, 5.41 MB

english, 2014

2

The relative stability of the two isomers of AlP3

Thaciana Malaspina, Kaline Coutinho, Sylvio Canuto

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 188 KB

english, 2005

3

On the relative abundance and interconversion of the two lowest isomers of AlP3

Thaciana Malaspina, Sylvio Canuto

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 290 KB

english, 2007

4

Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability

Thaciana Malaspina, Luciano T. Costa, Eudes E. Fileti

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 245 KB

english, 2009

5

Effect of solute flexibility and polarization on the solvatochromic shift of a brominated merocyanine dye in water: A sequential MD/QM study

Thaciana Malaspina, Eudes Eterno Fileti, Erick Leite Bastos

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 701 KB

english, 2011

6

Theoretical study of the XP3 (X = Al, B, Ga) clusters

Leonardo T. Ueno, Cinara Lopes, Thaciana Malaspina, Orlando Roberto-Neto, Sylvio Canuto, Francisco B.C. Machado

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 249 KB

english, 2012

7

Sequential IRMPD of XGe(OEt)4− ions: Gas-phase synthesis of novel oxy-germanium anions

Luciano A. Xavier, Thaciana V. Malaspina, Nelson H. Morgon, Jair J. Menegon, José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2011

Language:

english

File:

PDF, 698 KB

english, 2011

8

Structure, stability, depolarized light scattering, and vibrational spectra of fullerenols from all-electron density-functional-theory calculations

Rivelino, Roberto, Malaspina, Thaciana, Fileti, Eudes

Journal:

Physical Review A

Year:

2009

Language:

english

File:

PDF, 539 KB

english, 2009

9

Ab initio study of weakly bound halogen complexes: RX⋯PH3

Herbert C. Georg, Eudes E. Fileti, Thaciana Malaspina

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 366 KB

english, 2013

10

Prediction of the Hydration Properties of Diamondoids from Free Energy and Potential of Mean Force Calculations

Maciel, Cleiton, Malaspina, Thaciana, Fileti, Eudes E.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 941 KB

english, 2012

11

Structure and UV−Vis Spectrum of C 60 Fullerene in Ethanol: A Sequential Molecular Dynamics/Quantum Mechanics Study

Malaspina, Thaciana, Fileti, Eudes E., Rivelino, Roberto

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 351 KB

english, 2007

12

Electronic changes due to thermal disorder of hydrogen bonds in liquids: Pyridine in an aqueous environment

Fileti, Eudes E., Coutinho, Kaline, Malaspina, Thaciana, Canuto, Sylvio

Journal:

Physical Review E

Year:

2003

Language:

english

File:

PDF, 165 KB

english, 2003

13

Predicting the properties of a new class of host–guest complexes: C 60 fullerene and CB[9] cucurbituril

Fileti, Eudes, Colherinhas, Guilherme, Malaspina, Thaciana

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.07 MB

english, 2014

14

Assessing the hydration free energy of a homologous series of polyols with classical and quantum mechanical solvation models

Malaspina, Thaciana, Abreu, Leonardo M., Fonseca, Tertius L., Fileti, Eudes

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.31 MB

english, 2014

15

Ab initio calculation of hydrogen bonds in liquids: A sequential Monte Carlo quantum mechanics study of pyridine in water

Malaspina, Thaciana, Coutinho, Kaline, Canuto, Sylvio

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

16

Effects of hydroxyl group distribution on the reactivity, stability and optical properties of fullerenols

Fileti, Eudes E, Rivelino, Roberto, Brito Mota, F de, Malaspina, Thaciana

Journal:

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

17

Molecular dynamics simulation of liquid trimethylphosphine

Costa, Luciano T., Malaspina, Thaciana, Fileti, Eudes E., Ribeiro, Mauro C. C.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 916 KB

english, 2011

18

Ionization of Cucurbiturils as a Pathway to More Stable Host-Guest Complexes

Chaban, Vitaly V., Fileti, Eudes Eterno, Malaspina, Thaciana

Journal:

Computational and Theoretical Chemistry

Year:

2016

Language:

english

File:

PDF, 2.15 MB

english, 2016

19

Peculiar Aqueous Solubility Trend in Cucurbiturils is Unraveled by Atomistic Simulations

Malaspina, Thaciana Valentina, Fileti, Eudes Eterno, Chaban, Vitaly V.

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 1.02 MB

english, 2016

20

The gas-phase alcoholysis of protonated homoleptic alkoxysilanes

Rainone, Raquel, Malaspina, Thaciana, Xavier, Luciano, Riveros, José

Journal:

European Journal of Mass Spectrometry

Year:

2010

Language:

english

File:

PDF, 1.01 MB

english, 2010

21

Assessing the interaction between surfactant-like peptides and lipid membranes

Malaspina, Thaciana, Colherinhas, Guilherme, de Oliveira Outi, Felipe, Fileti, Eudes E.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.01 MB

english, 2017

22

Hydration properties of the polyalanines by atomistic molecular dynamics

Malaspina, Thaciana, de Oliveira Outi, Felipe, Colherinhas, Guilherme, Fileti, Eudes E.

Journal:

Journal of Molecular Liquids

Year:

2017

Language:

english

File:

PDF, 1.01 MB

english, 2017

23

Elucidating the stability of bolaamphiphilic polypeptide nanosheets using atomistic molecular dynamics

Malaspina, Thaciana, Fileti, Eudes E., Colherinhas, Guilherme

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.15 MB

english, 2017

24

GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions

Colherinhas, Guilherme, Fileti, Eudes Eterno, Malaspina, Thaciana

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 2.59 MB

english, 2018

25

Storing Energy in Biodegradable Electrochemical Supercapacitors

Colherinhas, Guilherme, Malaspina, Thaciana, Fileti, Eudes Eterno

Journal:

Year:

2018

Language:

english

File:

PDF, 2.76 MB

english, 2018

26

A Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors

Inoue, Pedro Naoiti, Fileti, Eudes Eterno, Malaspina, Thaciana Valentina

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 1.33 MB

2020

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