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List of works by Jordi Casanovas

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

scientific article

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.

scientific article published in July 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

scientific article published on 01 August 1994

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

scientific article published in May 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

scientific article published on 01 January 2008

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

scientific article published in August 2005

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

scientific article published on June 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

scientific article published on 17 January 2008

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

scientific article

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.

scientific article published in June 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

scientific article

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

scientific article published in February 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.

scientific article published in September 2006

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

scientific article published on October 2009

Conformational preferences of alpha-substituted proline analogues

scientific article published on 20 March 2008

Conformational preferences of beta- and gamma-aminated proline analogues

scientific article

Conformations of proline analogues having double bonds in the ring

scientific article

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.

scientific article

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.

scientific article published in April 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

scientific article published on 4 April 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 Cα-Ethylated α-Amino Acids: Chirality and Side-Chain Size Effects ⬇️

scientific article published on November 5, 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.

scientific article published in March 2010

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

scientific article published on 01 August 1994

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

scientific article published on 25 May 2016

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

scientific article published on 27 September 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

scientific article published on 08 March 2007

Intrinsic conformational characteristics of alpha,alpha-diphenylglycine

scientific article

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

scientific article published on 14 May 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

scientific article published in January 2014

Modeling biominerals formed by apatites and DNA.

scientific article

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.

scientific article published in September 2003

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

scientific article

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

scientific article published in October 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

scientific article published in 1996

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

scientific article published in May 1998

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

scientific article

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

Properties of poly(3-halidethiophene)s

scientific article published on 14 June 2012

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

scientific article published in July 2009

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

scientific article

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

scientific article

Restricted Puckering of Mineralized RNA-Like Riboses

scientific article published on 01 May 2014

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

article

Self-Assembly of Tetraphenylalanine Peptides

scientific article published on 30 September 2015

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

scientific article published on 18 April 2016

Sensing abilities of crown ether functionalized polythiophenes.

scientific article published in January 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

scientific article published on 01 November 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.

scientific article published on 12 December 2014

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

scientific article published in April 2005

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

scientific article

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

scientific article

The energy landscape of a selective tumor-homing pentapeptide

scientific article

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

scientific article published on 01 September 2005

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

scientific article

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

scientific article published in August 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.

scientific article

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