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1

A quantum-chemistry approach to the electro-oxidation mechanism of adsorbed carbon monoxide on platinum single-crystal clusters

G. Estiú, S. Maluendes, E.A. Castro, A.J. Arvia

Journal:

Journal of Electroanalytical Chemistry and Interfacial Electrochemistry

Année:

1990

Langue:

english

Fichier:

PDF, 966 KB

english, 1990

2

A quantum chemistry description of carbon monoxide and water adsorbates on single-crystal rhodium and platinum clusters

P.Paredes Olivera, G. Estiu, E.A. Castro, A.J. Arvia

Journal:

Journal of Electroanalytical Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 1.25 MB

english, 1994

3

Annealing behaviour of clean and oxygen covered polycrystalline palladium films: A work function and electrical resistance study

J.M Heras, G Estiú, L Viscido

Journal:

Thin Solid Films

Année:

1990

Langue:

english

Fichier:

PDF, 541 KB

english, 1990

4

The Hydrolysis of Urea and the Proficiency of Urease

Estiu, Guillermina, Merz, Kenneth M.

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 630 KB

english, 2004

5

Association of adverse perinatal outcomes of intrahepatic cholestasis of pregnancy with biochemical markers: results of aggregate and individual patient data meta-analyses

Ovadia, Caroline, Seed, Paul T, Sklavounos, Alexandros, Geenes, Victoria, Di Illio, Chiara, Chambers, Jenny, Kohari, Katherine, Bacq, Yannick, Bozkurt, Nuray, Brun-Furrer, Romana, Bull, Laura, Estiú,

Journal:

Lancet (London, England)

Année:

2019

Langue:

english

Fichier:

PDF, 754 KB

english, 2019

6

Pharmacophoric pattern in valpromide derivatives

Silvina Tasso, Luis Bruno-Blanch, Guillermina L. Estiú

Journal:

International Journal of Quantum Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 170 KB

english, 1997

7

Theoretical approach to the pharmacophoric pattern of GABAB analogs

M. L. Lorenzini, L. Bruno-Blanch, G. L. Estiú

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 766 KB

english, 1998

8

On the origin of the lack of anticonvulsant activity of some valpromide derivatives

S. M. Tasso, L. Bruno-Blanch, G. L. Estiú

Journal:

International Journal of Quantum Chemistry

Année:

1998

Langue:

english

Fichier:

PDF, 359 KB

english, 1998

9

The (Tetraazaannulene)copper-Catalyzed Reduction of Sulfur(IV) Species. A Pulse-Radiolysis and Theoretical Study of the Associated Reaction Mechanism

Guillermo Ferraudi, Guillermina Estiu, A. Graham Lappin, Manuel Villagran, Juan P. Muena, Juan Costamagna, Jose Zagal

Journal:

Helvetica Chimica Acta

Année:

2009

Langue:

english

Fichier:

PDF, 426 KB

english, 2009

10

Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases

Guillermina Estiu, Dimas Suárez, Kenneth M. Merz

Journal:

Journal of Computational Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 1.17 MB

english, 2006

11

Theoretical calculations related to cooperative interaction effects: The H atom-H2O molecule-surface site ensemble at Pt (111) and Pt (100) clusters

G.L. Estiú, S.A. Maluendes, E.A. Castro, A.J. Arvia

Journal:

Journal of Electroanalytical Chemistry and Interfacial Electrochemistry

Année:

1990

Langue:

english

Fichier:

PDF, 997 KB

english, 1990

12

A semiempirical quantum approach to possible structures of copper electrodeposits at submonolayer and monolayer levels on Pt(100) and Pt(111) clusters

M.B. López, G.L. Estiú, E.A. Castro, A.J. Arvia

Journal:

Surface Science Letters

Année:

1992

Langue:

english

Fichier:

PDF, 72 KB

english, 1992

13

Characterization of the anticonvulsant profile of valpromide derivatives

Silvina M Tasso, Sung Ch Moon, Luis E Bruno-Blanch, Guillermina L Estiú

Journal:

Bioorganic & Medicinal Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 508 KB

english, 2004

14

Synthesis, thermogravimetric, spectroscopic and theoretical characterization of copper(II) complex with 4-chloro-2-nitrobenzenosulfonamide

G. Camí, E. Chacón Villalba, Y. Di Santi, P. Colinas, G. Estiu, D.B. Soria

Journal:

Journal of Molecular Structure

Année:

2011

Langue:

english

Fichier:

PDF, 570 KB

english, 2011

15

3D-QSAR design of novel antiepileptic sulfamides

Luciana Gavernet, M. Josefina Dominguez Cabrera, Luis E. Bruno-Blanch, Guillermina L. Estiú

Journal:

Bioorganic & Medicinal Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 990 KB

english, 2007

16

On the inhibition of histone deacetylase 8

Guillermina Estiu, Nathan West, Ralph Mazitschek, Edward Greenberg, James E. Bradner, Olaf Wiest

Journal:

Bioorganic & Medicinal Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2010

17

Identification of novel bacterial histidine biosynthesis inhibitors using docking, ensemble rescoring, and whole-cell assays

S.T. Henriksen, J. Liu, G. Estiu, Z.N. Oltvai, O. Wiest

Journal:

Bioorganic & Medicinal Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 1.71 MB

english, 2010

18

Thermal behavior, powder X-ray diffraction, DFT calculations and vibrational spectra of barium bis(pentacyanonitrosylchromate) octahydrate, Ba3[Cr(CN)5NO]2·8H2O(D2O)

D.B. Soria, G.L. Estiu, R.E. Carbonio, P.J. Aymonino

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2010

Langue:

english

Fichier:

PDF, 486 KB

english, 2010

19

Electrocatalytic reduction of CO2 by aza-macrocyclic complexes of Ni(II), Co(II), and Cu(II). Theoretical contribution to probable mechanisms

M. Isaacs, J.C. Canales, M.J. Aguirre, G. Estiú, F. Caruso, G. Ferraudi, J. Costamagna

Journal:

Inorganica Chimica Acta

Année:

2002

Langue:

english

Fichier:

PDF, 280 KB

english, 2002

20

Decomposition mechanism of Birch alkylation products of α-tetralones

Guillermo R. Labadie, Guillermina L. Estiú, Raquel M. Cravero, Manuel Gonzalez Sierra

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2003

Langue:

english

Fichier:

PDF, 263 KB

english, 2003

21

Bis-bipyridine hexa-aza-macrocycle complexes of zinc(II) and nickel(II) and the catalytic reduction of carbon dioxide

J Canales, J Ramirez, G Estiu, J Costamagna

Journal:

Année:

2000

Langue:

english

Fichier:

PDF, 243 KB

english, 2000

22

Molecular modeling and QSAR analysis of the interaction of flavone derivatives with the benzodiazepine binding site of the GABAA receptor complex

Mariel Marder, Guillermina Estiú, Luis Bruno Blanch, Haydee Viola, Cristina Wasowski, Jorge H. Medina, Alejandro C. Paladini

Journal:

Bioorganic & Medicinal Chemistry

Année:

2001

Langue:

english

Fichier:

PDF, 549 KB

english, 2001

23

Is there a bridging ligand in metal-substituted zinc β-lactamases? A spectroscopic and theoretical answer

Guillermina L. Estiú, Rodolfo M. Rasia, Julia A. Cricco, Alejandro J. Vila, Michael C. Zerner

Journal:

International Journal of Quantum Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 232 KB

english, 2002

24

Studies on CO bonding to Rh clusters using an intermediate neglect of differential overlap theory to model heterogeneous catalytic reactions

Guillermina L. Estiu, Michael C. Zerner

Journal:

International Journal of Quantum Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 909 KB

english, 1992

25

Electronic and geometric characteristics of precrystalline structures in highly dispersed Rh catalysts

Guillermina Lucia Estiu, Michael C. Zerner

Journal:

International Journal of Quantum Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 962 KB

english, 1993

26

Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism

Luciana Gavernet, Hebe Saraví Saraví Cisneros, Luis E. Bruno-Blanch, Gguillerminal L. Estiú

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2003

Langue:

english

Fichier:

PDF, 428 KB

english, 2003

27

Pharmacophore model for antiepileptic drugs acting on sodium channels

Silvina M. Tasso, Luis E. Bruno-Blanch, Guillermina L. Estiú

Journal:

Journal of Molecular Modeling

Année:

2001

Langue:

english

Fichier:

PDF, 111 KB

english, 2001

28

The interaction of water with clean palladium films: A thermal desorption and work function study

J.M Heras, G Estiú, L Viscido

Journal:

Applied Surface Science

Année:

1997

Langue:

english

Fichier:

PDF, 237 KB

english, 1997

29

A first step to the rational design of an organometallic catalyst: RhxHySnz(CH3)n

A.H. Jubert, M.C. Michelini, G.L. Estiú, O.A. Ferretti

Journal:

Catalysis Letters

Année:

1997

Langue:

english

Fichier:

PDF, 372 KB

english, 1997

30

Theoretical study of the influence of the applied electric potential and the co-adsorption of water on the vibrational properties of carbon monoxide adsorbed on Rh(111)

P.Paredes Olivera, G.L. Estiu, E.A. Castro, A.J. Arvia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 712 KB

english, 1990

31

Theoretical study of underpotential deposition of foreign metal atoms on Pt(111) single-crystal cluster surfaces: Part 2. The influence of metal underpotential deposition layer structures on the decomposition of co-adsorbed water

M.B. López, G.L. Estiú, E.A. Castro, A.J. Arvia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 895 KB

english, 1990

32

Theoretical study of underpotential deposition of foreign metal atoms on Pt(111) single-crystal cluster surfaces: Part I. The stability of the different metal underpotential-deposition layer structures as a function of surface coverage and applied electric potential

M.B. López, G.L. Estiú, E.A. Castro, A.J. Arvia

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 712 KB

english, 1990

33

A quantum chemistry approach to the electrooxidation of Co adsorbed on Rh(111) cluster surfaces

P.Paredes Olivera, G.L. Estiú, E.A. Castro, A.J. Arvía

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1990

Langue:

english

Fichier:

PDF, 867 KB

english, 1990

34

Semiempirical SCF/CI interpretation of the origin of the catalytic activity of transition metal-macrocycle complexes

Guillermina L. Estiú, Alicia H. Jubert, José Molina, Juan Costamagna, Juan Canales, Juan Vargas

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1995

Langue:

english

Fichier:

PDF, 686 KB

english, 1995

35

Theoretical study of the effect of hydrogen adsorption on the activation of supported rhodium catalysts

M.C. Michelini, A.H. Jubert, G.L. Estiu

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1995

Langue:

english

Fichier:

PDF, 578 KB

english, 1995

36

Pharmacophore searching and QSAR analysis in the design of anticonvulsant drugs

S.M. Tasso, L.E. Bruno-Blanch, S.C. Moon, G.L. Estiú

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2000

Langue:

english

Fichier:

PDF, 383 KB

english, 2000

37

Pharmacophoric pattern of anti-epileptic sulfonamides and sulfamates. Theoretical study of the associated requirements

I.A Barrios, L.E Bruno-Blanch, G.L Estiú

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2002

Langue:

english

Fichier:

PDF, 206 KB

english, 2002

38

UV-visible spectroscopy in the interpretation of the tautomeric equilibrium of N,N′(bis-3,5-di-bromo-salicyliden)-1,2-diaminobenzene and the redox activity of its Co(II) complex. A quantum chemical approach.

G.L. Estiú, A.H. Jubert, J. Costamagna, J. Vargas

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1996

Langue:

english

Fichier:

PDF, 1.19 MB

english, 1996

39

Resonance in amides. Comparison of ab initio and semiempirical methodologies in the description of acetamide

Guillermina L. Estiú

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1997

Langue:

english

Fichier:

PDF, 663 KB

english, 1997

40

Structural and electronic factors associated with the activity in the GABA-A system

M.L Lorenzini, L Bruno-Blanch, G.L Estiú

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1998

Langue:

english

Fichier:

PDF, 1.50 MB

english, 1998

41

The adsorption of thiophene on a partially hydrogenated MoS2 cluster. A ZINDO-MRCI study

A.H Jubert, R Pis-Diez, Guillermina L Estiú, F Ruette

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1999

Langue:

english

Fichier:

PDF, 131 KB

english, 1999

42

A theoretical study of excited state proton transfer in 3-hydroxychromone and related molecules

Guillermina Estiú, José Rama, Alberto Pereira, Raúl E Cachau, Oscar N Ventura

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

1999

Langue:

english

Fichier:

PDF, 232 KB

english, 1999

43

Crystal structure, spectroscopy and theoretical studies of p-cyanobenzenosulfonamide and a Cu(II) complex

G.E. Camí, M.E. Chacón Villalba, P. Colinas, G.A. Echeverría, G. Estiu, D.B. Soria

Journal:

Journal of Molecular Structure

Année:

2012

Langue:

english

Fichier:

PDF, 481 KB

english, 2012

44

Catalyzed Decomposition of Urea. Molecular Dynamics Simulations of the Binding of Urea to Urease †

Estiu, Guillermina, Merz, Kenneth M.

Journal:

Année:

2006

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2006

45

A semiempirical quantum approach to possible structures of copper electrodeposits at submonolayer and monolayer levels on Pt(100) and Pt(111) clusters

M.B. López, G.L. Estiú, E.A. Castro, A.J. Arvia

Journal:

Surface Science

Année:

1992

Langue:

english

Fichier:

PDF, 811 KB

english, 1992

46

Nucleophilic activity of a linked bis{guanidine} leading to formation of a dicationic C4N4-heterocycle

Coles, Martyn P., Lee, Steven F., Oakley, Sarah H., Estiu, Guillermina, Hitchcock, Peter B.

Journal:

Organic & Biomolecular Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 161 KB

english, 2007

47

Synthesis and Anticonvulsant Activity of Amino Acid-Derived Sulfamides

Gavernet, Luciana, Elvira, Juan E., Samaja, Gisela A., Pastore, Valentina, Sella Cravero, Mariana, Enrique, Andrea, Estiu, Guillermina, Bruno-Blanch, Luis E.

Journal:

Journal of Medicinal Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 258 KB

english, 2009

48

Icosahedral Symmetry and Magnetic Properties of Small Nickel Metal Clusters

Estiu, Guillermina Lucia, Zerner, Michael C.

Journal:

Journal of Physical Chemistry

Année:

1994

Langue:

english

Fichier:

PDF, 890 KB

english, 1994

49

Kinetic, Mechanistic, and DFT Study of the Electrophilic Reactions of Nitrosyl Complexes with Hydroxide

Roncaroli, Federico, Ruggiero, Mara E., Franco, Douglas W., Estiú, Guillermina L., Olabe, José A.

Journal:

Inorganic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 178 KB

english, 2002

50

Computational Studies of the Cholesterol Transport between NPC2 and the N-Terminal Domain of NPC1 (NPC1(NTD))

Estiu, Guillermina, Khatri, Nazir, Wiest, Olaf

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 2.66 MB

english, 2013