Contreras, Renato : rechercher sur Z-Library

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1

A theoretical study on the regioselectivity of 1,3-dipolar cycloadditions using DFT-based reactivity indexes

M.José Aurell, Luis R. Domingo, Patricia Pérez, Renato Contreras

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 277 KB

english, 2004

2

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

Bernales, Varinia S., Marenich, Aleksandr V., Contreras, Renato, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 472 KB

english, 2012

3

The asymptotic Maslov index and its applications

CONTRERAS, GONZALO, GAMBAUDO, JEAN-MARC, ITURRIAGA, RENATO, PATERNAIN, GABRIEL P

Journal:

Ergodic Theory and Dynamical Systems

Année:

2003

Langue:

english

Fichier:

PDF, 480 KB

english, 2003

4

Reactivity of benzohydrazide derivatives towards acetylation reaction. Experimental and theoretical studies

Paola R. Campodónico, Margarita E. Aliaga, José G. Santos, Enrique A. Castro, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 358 KB

english, 2010

5

Sulfamethoxazole abatement by means of ozonation

Renato F. Dantas, Sandra Contreras, Carme Sans, Santiago Esplugas

Journal:

Journal of Hazardous Materials

Année:

2008

Langue:

english

Fichier:

PDF, 306 KB

english, 2008

6

Lagrangian flows: The dynamics of globally minimizing orbits-II

Gonzalo Contreras, Jorge Delgado, Renato Iturriaga

Journal:

Bulletin of the Brazilian Mathematical Society, New Series

Année:

1997

Langue:

english

Fichier:

PDF, 1.43 MB

english, 1997

7

Quantitative characterization of group electrophilicity and nucleophilicity for intramolecular Diels–Alder reactions

Soto-Delgado, Jorge, Domingo, Luis R., Contreras, Renato

Journal:

Organic & Biomolecular Chemistry

Année:

2010

Langue:

english

Fichier:

PDF, 341 KB

english, 2010

8

Homogenization on arbitrary manifolds

Contreras, Gonzalo, Iturriaga, Renato, Siconolfi, Antonio

Journal:

Calculus of Variations and Partial Differential Equations

Année:

2015

Langue:

english

Fichier:

PDF, 499 KB

english, 2015

9

Fibroma osificante gigante de la mandíbula: presentación de un caso con reconstrucción mandibular mediante colgajo microvascularizado de peroné e implantes oseointegrados

Droguett Tidy, Christian, Martínez Rondanelli, Benjamín, Madrid Moyano, Arturo, Canto Contreras, Loreto, Gunckel Muñoz, Renato

Journal:

Revista Española de Cirugía Oral y Maxilofacial

Année:

2012

Fichier:

PDF, 1.75 MB

2012

10

Basicity and solvent effects on hydrogen bonding in NR3···HCOOH (R=H, CH3) model systems

Patricia Pérez, Gerald Zapata-Torres, Julia Parra-Mouchet, Renato Contreras

Journal:

International Journal of Quantum Chemistry

Année:

1999

Langue:

english

Fichier:

PDF, 188 KB

english, 1999

11

Origin of the Synchronicity on the Transition Structures of Polar Diels—Alder Reactions. Are these Reactions [4 + 2] Processes?

Luis R. Domingo, M. Jose Aurell, Patricia Perez, Renato Contreras

Journal:

Année:

2003

Fichier:

PDF, 51 KB

2003

12

π-Strain-Induced Electrophilicity in Small Cycloalkynes: A DFT Analysis of the Polar Cycloaddition of Cyclopentyne towards Enol Ethers

Luis R. Domingo, Patricia Pérez, Renato Contreras

Journal:

European Journal of Organic Chemistry

Année:

2006

Langue:

english

Fichier:

PDF, 161 KB

english, 2006

13

Analysis of gas phase proton transfer using density functional theory. The H2O ⋯ HX (XF, Cl and OH) system

Patricia Pérez, Renato Contreras

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 417 KB

english, 1996

14

Structure–reactivity relationships for electrophilic sugars in interaction with nucleophilic biological targets

Paola R. Campodónico, Renato Contreras

Journal:

Bioorganic & Medicinal Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 280 KB

english, 2008

15

A proposal for a new local hardness as selectivity index

Lorena Meneses, William Tiznado, Renato Contreras, Patricio Fuentealba

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 191 KB

english, 2004

16

Empirical scale of nucleophilicity for substituted pyridines

Paola R. Campodónico, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 370 KB

english, 2006

17

Group electrophilicity as a model of nucleofugality in nucleophilic substitution reactions

Paola R. Campodonico, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 133 KB

english, 2006

18

Nucleofugality index in α-elimination reactions

Paola R. Campodónico, Juan Andrés, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 368 KB

english, 2007

19

Electrofugality index for benzhydryl derivatives

Paola R. Campodónico, Claudio Pérez, Margarita Aliaga, Marcela Gazitúa, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 166 KB

english, 2007

20

Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid

Renato Contreras, Marcelo Galván, Mónica Oliva, Vincent S. Safont, Juan Andrés, Doris Guerra, Arie Aizman

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 400 KB

english, 2008

21

Proton transport catalysis in intramolecular rearrangements: A density functional theory study

Paola R. Campodónico, Juan Andrés, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 234 KB

english, 2008

22

Electrophilicity of quinones and its relationship with hydride affinity

Paola R. Campodónico, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2009

23

A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site

Jans H. Alzate-Morales, Julio Caballero, Fernando D. Gonzalez-Nilo, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 351 KB

english, 2009

24

Permanent group effect on nucleofugality in aryl benzoates

Paola R. Campodónico, Rodrigo Ormazábal-Toledo, Arie Aizman, Renato Contreras

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 484 KB

english, 2010

25

An unusual halogenated meroditerpenoid from Stypopodium flabelliforme: Studies by NMR spectroscopic and computational methods

Carlos Areche, Aurelio San-Martín, Juana Rovirosa, Jorge Soto-Delgado, Renato Contreras

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 402 KB

english, 2009

26

Probing the hydride transfer process in the lumiflavine–1-methylnicotinamide model system using group softness

Pilar Rivas, Gerald Zapata-Torres, Junia Melin, Renato Contreras

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 512 KB

english, 2004

27

Reactivity of the carbon–carbon double bond towards nucleophilic additions. A DFT analysis

Luis R Domingo, Patricia Pérez, Renato Contreras

Journal:

Année:

2004

Langue:

english

Fichier:

PDF, 302 KB

english, 2004

28

Understanding the influence of Lewis acids in the regioselectivity of the Diels–Alder reactions of 2-methoxy-5-methyl-1,4-benzoquinone: A DFT study

Jorge Soto-Delgado, Luis R. Domingo, Renato Contreras

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2009

Langue:

english

Fichier:

PDF, 426 KB

english, 2009

29

Theoretical study of alkoxide ion solvation and its effect on the relative acidity of alcohols in DMSO

Renato Contreras, Arie Aizman, Julia Parra

Journal:

Chemical Physics Letters

Année:

1986

Langue:

english

Fichier:

PDF, 258 KB

english, 1986

30

Relationship between the electronic chemical potential and proton transfer barriers

Patricia Pérez, Renato Contreras, Alberto Vela, Orlando Tapia

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 693 KB

english, 1997

31

A theoretical analysis of the gas-phase protonation of hydroxylamine, methyl-derivatives and aliphatic amino acids

Patricia Pérez, Renato Contreras

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 108 KB

english, 1998

32

A direct evaluation of regional Fukui functions in molecules

Renato R. Contreras, Patricio Fuentealba, Marcelo Galván, Patricia Pérez

Journal:

Chemical Physics Letters

Année:

1999

Langue:

english

Fichier:

PDF, 108 KB

english, 1999

33

Ion solvation from isoelectronic processes at the nucleus

Renato R. Contreras

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 475 KB

english, 1994

34

Quantitative characterization of the global electrophilicity power of common diene/dienophile pairs in Diels–Alder reactions

Luis R Domingo, M.José Aurell, Patricia Pérez, Renato Contreras

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 101 KB

english, 2002

35

Quantitative characterization of the global electrophilicity pattern of some reagents involved in 1,3-dipolar cycloaddition reactions

Patricia Pérez, Luis R. Domingo, M. José Aurell, Renato Contreras

Journal:

Année:

2003

Langue:

english

Fichier:

PDF, 242 KB

english, 2003

36

Understanding the stereo- and regioselectivities of the polar Diels–Alder reactions between 2-acetyl-1,4-benzoquinone and methyl substituted 1,3-butadienes: a DFT study

Jorge Soto-Delgado, Luis R. Domingo, Ramiro Araya-Maturana, Renato Contreras

Journal:

Journal of Physical Organic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 318 KB

english, 2009

37

Relationship between nucleophilicity/electrophilicity indices and reaction mechanisms for the nucleophilic substitution reactions of carbonyl compounds

Paola Campodonico, José G. Santos, Juan Andres, Renato Contreras

Journal:

Journal of Physical Organic Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 170 KB

english, 2004

38

On the SCF theory of continuum solvent effects representation: Introduction of local dielectric effects

Renato Contreras, Arie Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 451 KB

english, 1985

39

Theoretical study of lithium-fluoride and lithium-chloride ion pairs in aqueous solution. An SCF-CNDO/2 approach including continuum solvent effects

J. S. Gómez-jeria, Renato R. Contreras

Journal:

International Journal of Quantum Chemistry

Année:

1986

Langue:

english

Fichier:

PDF, 470 KB

english, 1986

40

On the SCF theory of continuum solvent effects representation II. Quantum chemical calculation of thermodynamic properties of some acid-base equilibria in solution

Renato Contreras, Arie Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1986

Langue:

english

Fichier:

PDF, 580 KB

english, 1986

41

Quantum chemical calculations on ion pairs. II. Structure of haloacetic acids in aqueous solution

Renato R. Contreras, Arie Aizman, Demian Morales, Maria E. Llanos

Journal:

International Journal of Quantum Chemistry

Année:

1987

Langue:

english

Fichier:

PDF, 93 KB

english, 1987

42

Self-consistent reaction field calculations on the proton transfer in ammonia-formic acid systems as a model for hydrogen bonding in amino acids in solution

Julia Parra-Mouchet, Renato R. Contreras, Arie Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1988

Langue:

english

Fichier:

PDF, 561 KB

english, 1988

43

Theory of molecular orbital energy shifting induced by electrostatic external effects

Renato R. Contreras, Arie J. Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1990

Langue:

english

Fichier:

PDF, 442 KB

english, 1990

44

Ion solvation energies from density functional theory

Renato R. Contreras, Arie J. Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1991

Langue:

english

Fichier:

PDF, 440 KB

english, 1991

45

Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity

Fernando Mendizabal, Renato R. Contreras, Arie J. Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1992

Langue:

english

Fichier:

PDF, 450 KB

english, 1992

46

Theoretical study of the C- vs. O-Acylation of metal enolates. Frontier molecular orbital analysis including solvent effects

Victor G. Saragoni, Renato R. Contreras, Arie J. Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 417 KB

english, 1993

47

A model for the charge capacity of 1T–TiS2 intercalated with Li

Fernando Mendizabal, Renato Contreras, Arie Aizman

Journal:

International Journal of Quantum Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 368 KB

english, 1995

48

Some electrical properties of the defectiveγphases of spinel structure during their transformation to the rhombohedral α phases

Raymond Constanciel, Renato Contreras

Journal:

Journal of Materials Science

Année:

1984

Langue:

english

Fichier:

PDF, 557 KB

english, 1984

49

Modeling the interaction of a neutral polymer with small ions in solution. A theoretical study of ion binding to a neutral polymer

Renato R. Contreras, Fernando Mendizabal, Arie Aizman

Journal:

Molecular Engineering

Année:

1992

Langue:

english

Fichier:

PDF, 453 KB

english, 1992

50

Molecular modelling of the photoconduction mechanism by charged solitons intrans-polyacetylene: I

Patricia Pérez, Renato Contreras

Journal:

Molecular Engineering

Année:

1996

Langue:

english

Fichier:

PDF, 517 KB

english, 1996