Lista de obras - Jordi Casanovas - Dominio Público Uruguay

1-amino-2-phenylcyclopentane-1-carboxylic acid: a conformationally restricted phenylalanine analogue

artículo científico publicado en 2007

A Quantum Mechanical Study on the Electrostratic Interactions of Poly(l-lysine)·Alkyl Sulfate Complexes

A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of α-tetrathiophene

A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of α-tetrathiophene

A density functional theory study of n-doped 3,4-ethylenedioxythiophene oligomers

article published in 2004

A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids.

artículo científico publicado en 2009

A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima

A quantum-mechanical study of the chain-length dependent stability of the extended and 310-helix conformations in dehydroalanine oligopeptides

artículo científico publicado en 1994

A rational design for the selective detection of dopamine using conducting polymers

artículo científico publicado en 2014

A theoretical study of the effects produced by N-hydroxyalkyl substitution in pyrrole oligomers

A theoretical study on the interaction between N-methylpyrrole and 3,4-ethylenedioxythiophene units in copolymer molecules

Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters

artículo científico publicado en 2008

Acid-base and electronic structure-dependent properties of Hoechst 33342.

artículo científico publicado en 2005

An experimental-computer modeling study of inorganic phosphates surface adsorption on hydroxyapatite particles.

artículo científico publicado en 2015

Analysis of the oxalamide functionality as hydrogen bonding former: geometry, energetics, cooperative effects, NMR chemical characterization and implications in molecular engineering

Application of 1-aminocyclohexane carboxylic acid to protein nanostructure computer design

artículo científico publicado en 2008

Backbone conformational preferences and pseudorotational ring puckering of 1-aminocyclopentane-1-carboxylic acid

artículo científico publicado en 2006

Calculated and experimental NMR chemical shifts of p-menthane-3,9-diols. A combination of molecular dynamics and quantum mechanics to determine the structure and the solvent effects.

artículo científico publicado en 2001

Comparative Theoretical Study of Heterocyclic Conducting Oligomers: Neutral and Oxidized Forms

Computer experiments on crystalline nylons: structural analysis of nylons with large aliphatic segments

Concepts and schemes for the re-engineering of physical protein modules: generating nanodevices via targeted replacements with constrained amino acids

artículo científico publicado en 2006

Conducting polymer actuator mechanism based on the conformational flexibility of calix[4]arene

artículo científico publicado en 2006

Conformational Analysis of a Cyclopropane Analogue of Phenylalanine with Two Geminal Phenyl Substituents

article

Conformational Features of an Actuator Containing Calix[4]arene and Thiophene: A Molecular Dynamics Study

article

Conformational isomerism of electroactive calix[4]arenes: influence of the electronic state in the flexibility of thiophene-containing calix[4]arene.

artículo científico publicado en 2006

Conformational preferences of 1-amino-2-phenylcyclohexanecarboxylic acid, a phenylalanine cyclohexane analogue

artículo científico publicado en 2009

Conformational preferences of alpha-substituted proline analogues

artículo científico publicado en 2008

Conformational preferences of beta- and gamma-aminated proline analogues

artículo científico publicado en 2008

Conformations of proline analogues having double bonds in the ring

artículo científico publicado en 2007

Cross-linking in polypyrrole and poly(N-methylpyrrole): Comparative experimental and theoretical studies

DFT-GIAO study of aryltetralin lignan lactones: conformational analyses and chemical shifts calculations.

artículo científico publicado en 2005

Design of hybrid conjugates based on chemical similarity

scholarly article in RSC Advances, vol. 3 no. 43, 2013

Dinaphtho[2′,3′:5,6][1,4]dithiino[2,3-b:2,3-e]pyridine, its 16-butyl derivative and dinaphtho[2′,3′:5,6][1,4]dioxo[2,3-b:2,3-e]pyridine: novel heterocycles as electron donor compounds

Dissolving Hydroxyolite: A DNA Molecule into Its Hydroxyapatite Mold.

artículo científico publicado en 2016

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

scientific article published on 01 April 2017

Diversity and Hierarchy in Supramolecular Assemblies of Triphenylalanine: From Laminated Helical Ribbons to Toroids

artículo científico publicado en 2017

Electronic properties of poly(thiophene-3-methyl acetate)

Ester substitution in 2,2′-bithiophene: Analyses of the changes induced in the structural and electronic properties

Evidence for two different bonding mechanisms of Al on Si(111)

article

Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

scientific article published on 01 January 2010

Factors governing the conformational tendencies of C(α)-ethylated α-amino acids: chirality and side-chain size effects

artículo científico publicado en 2012

Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene): impact of the substitution of the ethylene bridge by the phenyl ring on the molecular properties.

artículo científico publicado en 2010

Ground and excited states of KNiF3: An ab initio cluster-model approach

artículo científico publicado en 1994

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

artículo científico publicado en 2016

Hydrogen-bonding interactions in 2-thiophen-3-ylmalonic acid.

artículo científico publicado en 2008

Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

Influence of polarity of the medium in the saturation of the electronic properties for π-conjugated oligothiophenes

Influence of the Phenyl Side Chain on the Conformation of Cyclopropane Analogues of Phenylalanine

Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane

article

Intrinsic Flexing Abilities of Molecular Muscles Based on Tetrakis(2,3-thienylene): A Quantum Mechanical Study

artículo científico publicado en 2007

Intrinsic conformational characteristics of alpha,alpha-diphenylglycine

artículo científico publicado en 2007

Intrinsic conformational preferences of C(alpha,alpha)-dibenzylglycine

scientific article published on 09 May 2008

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

article

Measurement of Vibrations in Two Tower-Typed Assistant Personal Robot Implementations with and without a Passive Suspension System

artículo científico publicado en 2017

Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

article published in 2010

Mineralization of DNA into nanoparticles of hydroxyapatite

artículo científico publicado en 2014

Modeling biominerals formed by apatites and DNA.

artículo científico publicado en 2013

Molecular conformational analyses of dehydroalanine analogues

scientific article published in 1995

N-acetyl-N'-methylamide derivative of (2S,3S)-1-amino-2,3-diphenylcyclopropanecarboxylic acid: theoretical analysis of the conformational impact produced by the incorporation of the second phenyl group to the cyclopropane analogue of phenylalanine.

artículo científico publicado en 2003

NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids

artículo científico publicado en 2010

New insights into the characterization of poly(3-chlorothiophene) for electrochromic devices

article published in 2012

On the molecular properties of polyaniline: A comprehensive theoretical study

On the protonation equilibrium for the benzimidazole derivative Hoechst 33258: an electronic molecular orbital study

artículo científico publicado en 2002

On the use of conducting polymers to improve the resistance against corrosion of paints based on polyurethane resins

On the π-stacking of oxidized thiophene oligomers

Origin of magnetic coupling inLa2CuO4

scientific article published on 01 January 1996

Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

artículo científico publicado en 1996

PAPQMD parametrization of molecular systems with cyclopropyl rings: conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acid

artículo científico publicado en 1998

Paradigm Shift for Preparing Versatile M2+-Free Gels from Unmodified Sodium Alginate.

artículo científico publicado en 2017

Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: A theoretical analysis of the structural and electronic properties

Properties of poly(3-halidethiophene)s

artículo científico publicado en 2012

Protein segments with conformationally restricted amino acids can control supramolecular organization at the nanoscale

artículo científico publicado en 2009

Protonation of the side group in beta- and gamma-aminated proline analogues: effects on the conformational preferences

artículo científico publicado en 2009

Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers.

artículo científico publicado en 2005

Restricted Puckering of Mineralized RNA-Like Riboses

artículo científico publicado en 2014

Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit

article

Self-Assembly of Tetraphenylalanine Peptides

artículo científico publicado en 2015

Self-assembled fibrillar networks of a multifaceted chiral squaramide: supramolecular multistimuli-responsive alcogels.

artículo científico publicado en 2016

Sensing abilities of crown ether functionalized polythiophenes.

artículo científico publicado en 2009

Solvation of 2,2′-bithiophene: Influence of the first solvation shell in the properties of π-conjugated systems

Strain Effects in Protonated Carbonyl Compounds. An Experimental and ab Initio Treatment of Acyclic Carboxamides and Ketones

artículo científico publicado en 1997

Structural and Electronic Properties of Crown Ether Functionalized Oligothiophenes

Structural and electronic effects induced by carboxylic acid substitution in isomeric 2,2′-bithiophenes and oligothiophenes: A computational study

Structural and electronic properties of 3,4-ethylenedioxythiophene, 3,4-ethylenedisulfanylfurane and thiophene oligomers: A theoretical investigation

Structure and dynamics of the surfactant molecules in dodecyltrimethylammonium·poly(α,l-glutamate) self-assembled complexes

Synergistic approach to elucidate the incorporation of magnesium ions into hydroxyapatite.

artículo científico publicado en 2014

Systematic evaluation of the conformational properties of aliphatic omega-hydroxy acids.

artículo científico publicado en 2005

Systematic evaluation of the conformational properties of aliphatic omega-methoxy methyl esters.

artículo científico publicado en 2005

The conformation of dehydroalanine in short homopeptides: molecular dynamics simulations of a 6-residue chain.

artículo científico publicado en 2002

The energy landscape of a selective tumor-homing pentapeptide

artículo científico publicado en 2008

Theoretical Investigation of the 3,4-Ethylenedioxythiophene Dimer and Unsubstituted Heterocyclic Derivatives

Theoretical Investigation on the Rotational Isomerism of Calix[4]arenes: Influence of the Hydroxyl → Methoxy Replacement

artículo científico publicado en 2005

Thermal stability of the secondary structure of poly(alpha,L-glutamate) in self-assembled complexes as studied by molecular dynamics in chloroform solution.

artículo científico publicado en 2004

Thermodynamic control of the polymerizability of five-, six-, and seven-membered lactones.

artículo científico publicado en 2009

Transport of Metallic Ions through Polyaniline-Containing Composite Membranes

article published in 2010

Unusually High Pyramidal Geometry of the Bicyclic Amide Nitrogen in a Complex 7-Azabicyclo[2.2.1]heptane Derivative: Theoretical Analysis Using a Bottom-up Strategy

article

Water absorbed by polyaniline emeraldine tends to organize, forming nanodrops.

artículo científico publicado en 2012

Lista de obras de Jordi Casanovas

1-amino-2-phenylcyclopentane-1-carboxylic acid: a conformationally restricted phenylalanine analogue

A Quantum Mechanical Study on the Electrostratic Interactions of Poly(l-lysine)·Alkyl Sulfate Complexes

A combined theoretical and experimental investigation about the influence of the dopant in the anionic electropolymerization of α-tetrathiophene

A combined theoretical and experimental investigation about the influence of the dopant in the anodic electropolymerization of α-tetrathiophene

A density functional theory study of n-doped 3,4-ethylenedioxythiophene oligomers

A first principle analysis of the structure of oligoanilines doped with alkylsulfonic acids.

A method for generating reliable atomistic models of amorphous polymers based on a random search of energy minima

A quantum-mechanical study of the chain-length dependent stability of the extended and 310-helix conformations in dehydroalanine oligopeptides

A rational design for the selective detection of dopamine using conducting polymers

A theoretical study of the effects produced by N-hydroxyalkyl substitution in pyrrole oligomers

A theoretical study on the interaction between N-methylpyrrole and 3,4-ethylenedioxythiophene units in copolymer molecules

Ab initio calculations on π-stacked thiophene dimer, trimer, and tetramer: Structure, interaction energy, cooperative effects, and intermolecular electronic parameters

Acid-base and electronic structure-dependent properties of Hoechst 33342.

An experimental-computer modeling study of inorganic phosphates surface adsorption on hydroxyapatite particles.

Analysis of the oxalamide functionality as hydrogen bonding former: geometry, energetics, cooperative effects, NMR chemical characterization and implications in molecular engineering

Application of 1-aminocyclohexane carboxylic acid to protein nanostructure computer design

Backbone conformational preferences and pseudorotational ring puckering of 1-aminocyclopentane-1-carboxylic acid

Calculated and experimental NMR chemical shifts of p-menthane-3,9-diols. A combination of molecular dynamics and quantum mechanics to determine the structure and the solvent effects.

Comparative Theoretical Study of Heterocyclic Conducting Oligomers: Neutral and Oxidized Forms

Computer experiments on crystalline nylons: structural analysis of nylons with large aliphatic segments

Concepts and schemes for the re-engineering of physical protein modules: generating nanodevices via targeted replacements with constrained amino acids

Conducting polymer actuator mechanism based on the conformational flexibility of calix[4]arene

Conformational Analysis of a Cyclopropane Analogue of Phenylalanine with Two Geminal Phenyl Substituents

Conformational Features of an Actuator Containing Calix[4]arene and Thiophene: A Molecular Dynamics Study

Conformational isomerism of electroactive calix[4]arenes: influence of the electronic state in the flexibility of thiophene-containing calix[4]arene.

Conformational preferences of 1-amino-2-phenylcyclohexanecarboxylic acid, a phenylalanine cyclohexane analogue

Conformational preferences of alpha-substituted proline analogues

Conformational preferences of beta- and gamma-aminated proline analogues

Conformations of proline analogues having double bonds in the ring

Cross-linking in polypyrrole and poly(N-methylpyrrole): Comparative experimental and theoretical studies

DFT-GIAO study of aryltetralin lignan lactones: conformational analyses and chemical shifts calculations.

Design of hybrid conjugates based on chemical similarity

Dinaphtho[2′,3′:5,6][1,4]dithiino[2,3-b:2,3-e]pyridine, its 16-butyl derivative and dinaphtho[2′,3′:5,6][1,4]dioxo[2,3-b:2,3-e]pyridine: novel heterocycles as electron donor compounds

Dissolving Hydroxyolite: A DNA Molecule into Its Hydroxyapatite Mold.

Distribution of dopant ions around poly(3,4-ethylenedioxythiophene) chains: a theoretical study

Diversity and Hierarchy in Supramolecular Assemblies of Triphenylalanine: From Laminated Helical Ribbons to Toroids

Electronic properties of poly(thiophene-3-methyl acetate)

Ester substitution in 2,2′-bithiophene: Analyses of the changes induced in the structural and electronic properties

Evidence for two different bonding mechanisms of Al on Si(111)

Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

Factors governing the conformational tendencies of C(α)-ethylated α-amino acids: chirality and side-chain size effects

Fluorescein isothiocyanate: Molecular characterization by theoretical calculations

From poly(3,4-ethylenedioxythiophene) to poly(3,4-phenylenedioxythiophene): impact of the substitution of the ethylene bridge by the phenyl ring on the molecular properties.

Ground and excited states of KNiF3: An ab initio cluster-model approach

Hierarchical self-assembly of di-, tri- and tetraphenylalanine peptides capped with two fluorenyl functionalities: from polymorphs to dendrites

Hydrogen-bonding interactions in 2-thiophen-3-ylmalonic acid.

Identification of the intrinsic conformational properties of 1-aminocyclobutane-1-carboxylic acid

Influence of polarity of the medium in the saturation of the electronic properties for π-conjugated oligothiophenes

Influence of the Phenyl Side Chain on the Conformation of Cyclopropane Analogues of Phenylalanine

Influence of the solvation model and the solvent on the gauche-trans equilibrium of 1,1,2-trichloroethane

Intrinsic Flexing Abilities of Molecular Muscles Based on Tetrakis(2,3-thienylene): A Quantum Mechanical Study

Intrinsic conformational characteristics of alpha,alpha-diphenylglycine

Intrinsic conformational preferences of C(alpha,alpha)-dibenzylglycine

Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems

Measurement of Vibrations in Two Tower-Typed Assistant Personal Robot Implementations with and without a Passive Suspension System

Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

Mineralization of DNA into nanoparticles of hydroxyapatite

Modeling biominerals formed by apatites and DNA.

Molecular conformational analyses of dehydroalanine analogues

N-acetyl-N'-methylamide derivative of (2S,3S)-1-amino-2,3-diphenylcyclopropanecarboxylic acid: theoretical analysis of the conformational impact produced by the incorporation of the second phenyl group to the cyclopropane analogue of phenylalanine.

NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids

New insights into the characterization of poly(3-chlorothiophene) for electrochromic devices

On the molecular properties of polyaniline: A comprehensive theoretical study

On the protonation equilibrium for the benzimidazole derivative Hoechst 33258: an electronic molecular orbital study

On the use of conducting polymers to improve the resistance against corrosion of paints based on polyurethane resins

On the π-stacking of oxidized thiophene oligomers

Origin of magnetic coupling inLa2CuO4

Origin of the Large N 1s Binding Energy in X-ray Photoelectron Spectra of Calcined Carbonaceous Materials

PAPQMD parametrization of molecular systems with cyclopropyl rings: conformational study of homopeptides constituted by 1-aminocyclopropane-1-carboxylic acid

Paradigm Shift for Preparing Versatile M2+-Free Gels from Unmodified Sodium Alginate.

Polymers and oligomers derived from pyrrole and N-hydroxymethylpyrrole: A theoretical analysis of the structural and electronic properties

Properties of poly(3-halidethiophene)s

Protein segments with conformationally restricted amino acids can control supramolecular organization at the nanoscale

Protonation of the side group in beta- and gamma-aminated proline analogues: effects on the conformational preferences

Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers.

Restricted Puckering of Mineralized RNA-Like Riboses

Reviewing Extrapolation Procedures of the Electronic Properties on the π-Conjugated Polymer Limit

Self-Assembly of Tetraphenylalanine Peptides

Self-assembled fibrillar networks of a multifaceted chiral squaramide: supramolecular multistimuli-responsive alcogels.