Lista de obras - Miquel Duran Portas - Dominio Público Uruguay

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components ⬇️

artículo científico publicado en 2002

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

article

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

article

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

scholarly article by Jordi Mestres et al published October 1993 in Inorganic Chemistry

An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

article

An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes

artículo científico publicado en 2003

Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

artículo científico publicado en 2006

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand

artículo científico publicado en 2006

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

artículo científico publicado en 2004

Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

article

Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

artículo científico publicado en 2005

Comparative electronic analysis between hydrogen transfers in the CH 4 /CH 3 + , CH 4 /CH 3 • , and CH 4 /CH 3 - systems: on the electronic nature of the hydrogen (H - , H • , H + ) being transferred. II. Analysis of electron-pair interactions fr

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

artículo científico publicado en 2005

Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen

artículo científico publicado en 2006

Density functional energy decomposition into one- and two-atom contributions

scientific article published on 01 June 2005

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

article published in 2000

Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).

artículo científico publicado en 2009

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

artículo científico publicado en 2006

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

artículo científico publicado en 2010

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

artículo científico publicado en 2011

Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes

artículo científico publicado en 2007

Electron localization function at the correlated level

artículo científico publicado en 2006

Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

Electron sharing indexes at the correlated level. Application to aromaticity calculations

artículo científico publicado en 2007

Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

scholarly article published in Journal of Chemical Physics

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Excess charge delocalization in organic and biological molecules: some theoretical notions

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

article

Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands

artículo científico publicado en 2005

From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

article

Global Hardness Evaluation Using Simplified Models for the Hardness Kernel

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes

Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases

scientific article published on 01 September 2009

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem

artículo científico publicado en 2008

Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

Introduction

Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

artículo científico publicado en 2017

Is there a hydride transfer between N2OH+ and saturated hydrocarbons?

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

artículo científico publicado en 2018

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

article published in 1995

Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3and R = H, CH3, CHCH2, Ph, C⋮CH)

Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n= 1−9)

scientific article published on 01 April 2006

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry

artículo científico publicado en 2006

Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD

Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)

artículo científico publicado en 2016

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

1994 article from Journal of Computational Chemistry

Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

article

Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives

artículo científico publicado en 2004

Relations among several nuclear and electronic density functional reactivity indexes

Second-order quantum similarity measures from intracule and extracule densities

article published in 1998

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

scientific article published on 01 January 2005

The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons

artículo científico publicado en 2003

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

artículo científico publicado en 2004

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules

article

Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

scientific article published on 01 October 2005

Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70as Compared to C60

Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60

scientific article published in 1996

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups-The Importance of Topology

artículo científico publicado en 2019

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1.

artículo científico publicado en 2018

Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

artículo científico publicado en 1994

Lista de obras de Miquel Duran Portas

A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components ⬇️

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Ab initio theoretical study on geometries, chemical bonding, and infrared and electronic spectra of the M2O72- (M = chromium, molybdenum, tungsten) anions

An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes

Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

Comparative electronic analysis between hydrogen transfers in the CH 4 /CH 3 + , CH 4 /CH 3 • , and CH 4 /CH 3 - systems: on the electronic nature of the hydrogen (H - , H • , H + ) being transferred. II. Analysis of electron-pair interactions fr

Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3•, and CH4/CH3− systems: on the electronic nature of the hydrogen (H−, H•, and H+) being transferred

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen

Density functional energy decomposition into one- and two-atom contributions

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X).

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

Electron density topological properties are useful to assess the difference between hydrogen and dihydrogen complexes

Electron localization function at the correlated level

Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

Electron sharing indexes at the correlated level. Application to aromaticity calculations

Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Excess charge delocalization in organic and biological molecules: some theoretical notions

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands

From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

Global Hardness Evaluation Using Simplified Models for the Hardness Kernel

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures: Two-Electron Systems and Processes

Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases

Intramolecular basis set superposition error effects on the planarity of benzene and other aromatic molecules: a solution to the problem

Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles

Introduction

Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

Is there a hydride transfer between N2OH+ and saturated hydrocarbons?

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3and R = H, CH3, CHCH2, Ph, C⋮CH)

Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n= 1−9)

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry

Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD

Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)

On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

Quantum chemical study of the reactivity of C60HR and C60(CHR) derivatives

Relations among several nuclear and electronic density functional reactivity indexes

Second-order quantum similarity measures from intracule and extracule densities

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules

Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70as Compared to C60

Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups-The Importance of Topology

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1.

Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

Valence-bond calculations on ZNO and HGO using integrals computed through the semiempiricalAM1 method