G. DODERO; G. ROMAN; E. NOSEDA GRAU; A. DIAZ COMPAÑY; S. SIMONETTI

Theoretical insight of hydrochlorothiazide and aspirin adsorption on potassium and phosphorus doped carbon nanostructure as polypill prototype

DIAMOND AND RELATED MATERIALS; Lugar: Amsterdam; Año: 2023 vol. 137

M. PILA; D. COLASURDO; S. SIMONETTI; G. DODERO; P. ALLEGRETTI; D. RUIZ; S. LAURELLA

Adsorption of three chlorinated herbicides on two activated carbons: an example of the effect of surface charge, pore diameter and molecular size on the adsorption process

Korean Chem. Eng. Res.; Año: 2023

G. DODERO; E. EMILIA NOSEDA GRAU; G. ROMAN; A. DIAZ COMPAÑY; S. SIMONETTI

Computational insights into co-adsorbed captopril and aspirin drugs on Si- doped (10,0) SWCNT as polypill model for cardiovascular disease

DIAMOND AND RELATED MATERIALS; Lugar: Amsterdam; Año: 2022

A. DIAZ COMPAÑY; S. SIMONETTI

DFT study of the chemical reaction and physical properties of ibuprofen sodium

TETRAHEDRON; Lugar: Amsterdam; Año: 2022 vol. 120 p. 132899 - 132903

A. SPALTRO; M. PILA; D. COLASURDO; E. EMILIA NOSEDA GRAU; A. ROMAN; S. SIMONETTI; D. RUIZ

Removal of paracetamol from aqueous solution by activated carbon and silica. Experimental and computational study

JOURNAL OF CONTAMINANT HYDROLOGY; Lugar: Amsterdam; Año: 2021

E. EMILIA NOSEDA GRAU; A. ROMAN; J. JUAN; A. DIAZ COMPAÑY; S. SIMONETTI

Advances on adsorption of amino-functionalized silica nanocarrier for the delivery of therapeutic ampicillin as drug model

INORGANIC CHEMISTRY COMMUNICATIONS; Lugar: Amsterdam; Año: 2021

S. SIMONETTI; E. NOSEDA GRAU; G. ROMAN; S. ULACCO

Comparative DFT study of 5-Fluorouracil adsorption on silica and graphene as promise protective catheter coatings for venous administration

Micro and Nanosystems; Año: 2021 vol. 13 p. 246 - 252

P. RODRÍGUEZ-ESTUPIÑÁN; S. LEGNOVERDE; S. SIMONETTI; L. GIRALDO; A. DIAZ COMPAÑY; A. JUAN; J. C. MORENO-PIRAJÁN; E. BASALDELLA

Influence of functionalization, surface area and charge distribution of SBA15-based adsorbents in Co (II) and Ni (II) removal from aqueous solutions

Journal of Environmental Chemical Engineering; Año: 2020 vol. 8 p. 103671 - 103679

A. ROMAN; E. EMILIA NOSEDA GRAU; A. JUAN; A. DIAZ COMPAÑY; L. SOURROUILLE; S. SIMONETTI

Improvement on adsorption of amino-carboxy- functionalized graphene: A First principle study

DIAMOND AND RELATED MATERIALS; Lugar: Amsterdam; Año: 2020

A. SPALTRO; S. SIMONETTI; S. LAURELLA; D. RUIZ; A. DIAZ COMPAÑY; A. JUAN; P. ALLEGRETTI

Adsorption of bentazone and imazapyc from water by using functionalized silica: experimental and computational analysis

JOURNAL OF CONTAMINANT HYDROLOGY; Lugar: Amsterdam; Año: 2019 vol. 227 p. 103542 - 103550

E. NOSEDA GRAU; G. ROMAN; A. DIAZ COMPAÑY; BRIZUELA, G.; JUAN, A.; S. SIMONETTI

Relevance of silica surface morphology in Ampyra adsorption. Insights from quantum chemical calculations

RSC Advances; Año: 2019 vol. 9 p. 4415 - 4421

G. ROMAN; E. NOSEDA GRAU; A. DIAZ COMPAÑY; A. JUAN; S. SIMONETTI

pH dependence of dacarbazine adsorption: DFT study of the drug carried on pristine and carboxyl functionalized carbon surfaces

EUROPHYSICS LETTERS; Año: 2019 vol. 126 p. 1 - 6

E. NOSEDA GRAU; G. ROMAN; A. DIAZ COMPAÑY; G. BRIZUELA; A. JUAN; S. SIMONETTI

Surface modification vs sorption Strength: Study of nedaplatin drug soported on silica

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2019 vol. 465 p. 693 - 699

A. SPALTRO; S. SIMONETTI; S. ALVAREZ TORRELLAS; J. GARCIA RODRIGUEZ; D. RUIZ; A. JUAN; P. ALLEGRETTI

Adsorption of bentazon on CAT and CARBOPAL activated carbon: experimental and computational study

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2018 vol. 433 p. 487 - 501

SPALTRO, AGUSTÍN; PILA, MATÍAS; SIMONETTI, SANDRA; ÁLVAREZ-TORRELLAS, SILVIA; RODRÍGUEZ, JUAN GARCÍA; RUIZ, DANILA; COMPAÑY, ANDRES DÍAZ; JUAN, ALFREDO; ALLEGRETTI, PATRICIA

Adsorption and removal of phenoxy acetic herbicides from water by using commercial activated carbons: experimental and computational studies

JOURNAL OF CONTAMINANT HYDROLOGY; Año: 2018 vol. 218 p. 84 - 93

G. ROMAN; E. NOSEDA GRAU; A. DIAZ COMPAÑY; G. BRIZUELA; A. JUAN; S. SIMONETTI

A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs

CATALYSIS LETTERS; Lugar: Berlin; Año: 2018 vol. 41 p. 107 - 112

COMPAÑY, A. DÍAZ; JUAN, A.; BRIZUELA, G.; SIMONETTI, S.

5-fluorouracil adsorption on hydrated silica: density functional theory based-study

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY; Año: 2017 vol. 23 p. 321 - 325

C. LANZ; G. BRIZUELA; A. JUAN; S. SIMONETTI

Microstructural evolution of a modified HP alloy: experimental and complementary computational study

Journal of Advances in Physics; Año: 2017 vol. 13 p. 5141 - 5145

A. DIAZ COMPAÑY; S. SIMONETTI

Desarrollo de nuevos materiales porosos para aplicaciones farmacéuticas

Haciendo CyT; Año: 2017 vol. 5

S. SIMONETTI; E. DIEZ TORTORELLA; G. BRIZUELA; A. JUAN

Selectivity of Pd-Functionalized PtNi(111) Surface: cis -3-Hexenoic Acid Adsorption

CATALYSIS LETTERS; Año: 2017 vol. 147 p. 58 - 61

C. LANZ; G. BRIZUELA; S. SIMONETTI

Corrosion of Fe-25Cr-20Ni-0.40C alloy: an experimental and computational Study

International Journal of Research in Advanced Engineering and Technology; Año: 2016 vol. 2 p. 7 - 9

L. MARDONES ; S. LEGNOVERDE; S. SIMONETTI; E. BASALDELLA

Theoretical and experimental study of isothiazolinone adsorption onto ordered mesoporous silica

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2016 vol. 389 p. 790 - 796

S. SIMONETTI; ANDRES DIAZ COMPAÑY; G. BRIZUELA; A. JUAN

Betha-Cristobalite (001) surface as 4- formaminoantipyrine adsorbent: First principle study of the effect on adsorption of surface modification

COLLOIDS AND SURFACES B-BIOINTERFACES; Lugar: Amsterdam; Año: 2016 vol. 148 p. 287 - 292

S. SIMONETTI; A. JUAN; G. BRIZUELA; S. ULACCO

DFT Study of a Novel Organic Film: The Structural versus Magnetic Effects

Advances in Physical Chemistry; Lugar: Cairo; Año: 2015

S. SIMONETTI; E. TORTORELLA; G. BRIZUELA; A. JUAN

Characterization of the PtNi(111) surface and their influence on the selectivity of C=C and COOH bonds: a DFT study

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 353 p. 1164 - 1169

S. SIMONETTI; A. DIAZ COMPAÑY; E. PRONSATO; A. LAM

Density functional theory based-study of 5-fluorouracil adsorption on Beta-cristobalite (111) hydroxylated surface: the importance of H-bonding interactions

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 359 p. 474 - 479

S. LEGNOVERDE; S. SIMONETTI; E. BASALDELLA

PH influence in cephalexin adsorption onto SBA-15 mesoporous silica

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2014 vol. 300 p. 37 - 42

G. CANTO; I. SALAZAR-EHUAN; J. GONZÁLEZ-SÁNCHEZ; A. TAPIA; R. QUIJANO; S. SIMONETTI

Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron-nickel cell

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Lugar: Amsterdam; Año: 2014 vol. 39 p. 8744 - 8748

S. SIMONETTI; C. LANZ; G. BRIZUELA

Hydrogen embrittlement of a Fe-Cr-Ni alloy: Analysis of the physical and chemical processes in the early stage of stress corrosion cracking initiation

SOLID STATE SCIENCES; Lugar: Amsterdam; Año: 2013 vol. 15 p. 137 - 141

S. SIMONETTI; M. MARTIRENA; S. ULACCO; G. BRIZUELA

Platinum-nickel catalyst: The effect of promoters in cis-oleic acid adsorption

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2013 vol. 264 p. 305 - 311

A. DIAZ COMPAÑY; G. BRIZUELA; S. SIMONETTI

Study of Materials for Drugs Delivery: cis-[PtCl2(NH3)2] Hydrolysis on Functionalized SiO2(100) Surfaces

Journal of Solid State Physics; Año: 2013 p. 1 - 10

S. SIMONETTI

Effect of hydrogen pair in the iron-nickel alloy embrittlement

Journal of Nanostructure in Chemistry; Año: 2013 vol. 3 p. 81 - 84

C. LANZ; G. BRIZUELA; S. SIMONETTI

Internal carburisation of an industrial alloy: a quantum chemical study of microstructure changes

MOLECULAR SIMULATION; Lugar: Londres; Año: 2013 vol. 39 p. 59 - 63

S. SIMONETTI; S. ULACCO; G. BRIZUELA; A. JUAN

Computational study of cis-oleic acid adsorption on Ni(111) surface

APPLIED SURFACE SCIENCE; Lugar: Amsterdam; Año: 2012 vol. 258 p. 5903 - 5908

S. SIMONETTI; A. DIAZ COMPAÑY; G. BRIZUELA; A. JUAN

Modeling of CN-functionalized silica as vehicle for the delivery of the chemotherapeutic agent: cisplatin

APPLIED PHYSICS. A - MATERIALS SCIENCE AND PROCESSING; Lugar: Berlin; Año: 2012 vol. 109 p. 63 - 68

S. SIMONETTI; G. CANTO

A Model for atomic hydrogen-bimetal interactions

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Año: 2012 vol. 37 p. 14730 - 14734

G. CANTO; L. DZIB; C. LANZ; A. JUAN; G. BRIZUELA; S. SIMONETTI

Carbon monoxide adsorption on a nickel iron surface: bonding and electronic structure computational study

MOLECULAR PHYSICS; Año: 2012 vol. 110 p. 113 - 120

A. DIAZ COMPAÑY; A. JUAN; G. BRIZUELA; S. SIMONETTI

Effect of thiol-functionalized silica on cisplatin adsorption

MOLECULAR SIMULATION; Lugar: Londres; Año: 2012 vol. 38 p. 1055 - 1060

S. SIMONETTI; A. DIAZ COMPAÑY; G. BRIZUELA; A. JUAN

Theoretical study of the cisplatin adsorption on silica

APPLIED SURFACE SCIENCE; Año: 2011 vol. 258 p. 1052 - 1057

S. SIMONETTI; G. BRIZUELA; A. JUAN

Study of the adsorption, electronic structure and bonding of C2H4 on FeNi(111) surface

APPLIED SURFACE SCIENCE; Año: 2010 vol. 256 p. 6459 - 6465

S. SIMONETTI; G. BRIZUELA; A. JUAN

Multiple hydrogen location in the vacancy region of an iron nickel based-alloy

MOLECULAR PHYSICS; Año: 2010 vol. 108 p. 79 - 86

S. SIMONETTI; D. REY SARAVIA; G. BRIZUELA; A. JUAN

The effects of an hydrogen pair in the electronic structure of the FCC iron containing a vacancy

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Año: 2010 vol. 35 p. 5957 - 5962

S. SIMONETTI; C. LANZ; G. BRIZUELA; A. JUAN

Study of the 1.25Cr-1Mo-0.25V steel microstructure after a carburization phenomenon

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING; Año: 2010 vol. 527 p. 5755 - 5760

S. SIMONETTI; G. BRIZUELA; A. JUAN

A computational study of the hydrogen embrittlement phenomena in an iron nickel based alloy

MATERIALS SCIENCE-POLAND; Año: 2009 vol. 27 p. 597 - 601

D. REY SARAVIA; A. JUAN; G. BRIZUELA; S. SIMONETTI

Comparative study of H-atom location, electronic structure and chemical bonding in ideal and vacancy containing-FCC iron

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY; Año: 2009 vol. 34 p. 8302 - 8307

E. GERMAN; S. SIMONETTI; E. PRONSATO; A. JUAN; G. BRIZUELA

c-C5H5- on a Ni(111) Surface: Theoretical Study of the Adsorption, Electronic Structure and Bonding

APPLIED SURFACE SCIENCE; Año: 2008 vol. 254 p. 5831 - 5836

S. SIMONETTI; L. MORO; G. BRIZUELA; A. JUAN

A computational study of the carburization phenomena in a Fe-Ni alloy

Journal of Physics. D: Appl. Phys; Año: 2008 vol. 41 p. 1250061 - 1250067

L. MORO; G. GONZALEZ; G. BRIZUELA; A. JUAN; S. SIMONETTI

Influence of chromium and vanadium in the mechanical resistance of steels

MATERIALS CHEMISTRY AND PHYSICS; Año: 2008 vol. 109 p. 212 - 216

S. SIMONETTI; G. BRIZUELA; A. JUAN

Comparative study of the Fe-C-H interaction near line and point defects in iron structures

SURFACE REVIEW AND LETTERS; Año: 2008 vol. 15 p. 221 - 226

S. SIMONETTI; E. PRONSATO; G. BRIZUELA; A. JUAN

The C-C pair in the vicinity of a bcc Fe bulk vacancy: electronic structure and bonding

Physics Status Solidi (b); Año: 2007 vol. 244 p. 610 - 618

S. SIMONETTI; D. DAMIANI; A. JUAN; G. BRIZUELA

The adsorption and bonding of H2S on the alpha-FeOOH (110) surface

Surface Review and Letters; Año: 2007 vol. 14 p. 1 - 9

S. SIMONETTI; A. JUAN; G. BRIZUELA

Computational study of the C-C interaction in the bcc Fe(001) inner plane containing a vacancy

Material Science- Poland; Año: 2007 vol. 25 p. 885 - 898

S. SIMONETTI; L. MORO; G. BRIZUELA; A. JUAN

The location of carbon and hydrogen in a Fe-alpha divacancy

International Journal of Hydrogen Energy; Año: 2006 vol. 31 p. 1318 - 1325

S. SIMONETTI; P. JASEN; E. GONZALEZ; G. BRIZUELA; A. JUAN

A bonding study of c-C5H8 adsorption on Pt(111)

Applied Surface Science; Año: 2006 vol. 252 p. 7515 - 7522

S. SIMONETTI; D. DAMIANI; G. BRIZUELA; A. JUAN

Sulfur adsorption on the goethite (110) surface

Surface Review and Letters; Año: 2006 vol. 13 p. 1 - 9

S. SIMONETTI; C. PISTONESI; G. BRIZUELA; A. JUAN

The multiple hydrogen location near an alpha-Fe Vacancy

Journal of Physics and Chemistry of Solids; Año: 2005 vol. 66 p. 1240 - 1246

S. SIMONETTI; G. BRIZUELA

First steps in the adsorption of C5H8 on Pt(111)

International Journal of Chemical Reactor Engineering; Año: 2005 vol. 3 p. 26 - 26

S. SIMONETTI; L. MORO; E. GONZALEZ; G. BRIZUELA; A. JUAN

Quantum chemical study of C & H location in an fcc stacking fault

International Journal of Hydrogen Energy; Año: 2004 vol. 29 p. 649 - 658

P. A. A. LAURA; S. SIMONETTI; A. JUAN

A Superposition of Exponential - Trigonometric Function: Generalized Solution for Several Forced Vibrations Problems of a One Degree of Freedom System

Journal of Sound and Vibration; Año: 2004 vol. 271 p. 1134 - 1136

G. BRIZUELA; S. SIMONETTI; E. PRONSATO; A. JUAN

The adsorption of methylciclopentane on Pt (111)

Surface Science; Año: 2004 vol. 556 p. 11 - 21

S. SIMONETTI; E. PRONSATO; G. BRIZUELA; A. JUAN

The electronic effect of carbon and hydrogen in an ( 111 ) edge dislocation core system in bcc iron

Applied Surface Science; Año: 2003 vol. 217 p. 56 - 67