Lista de obras - Pere Alemany - Dominio Público Uruguay

A Theoretical Study of the Exchange Coupling in Hydroxo- and Alkoxo-Bridged Dinuclear Oxovanadium(IV) Compounds

article published in 2004

A continuous symmetry analysis of chemical bonding

artículo científico publicado en 2011

A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator

artículo científico publicado en 2014

Abinitiostudy of AlN and α-SiC (112¯0) surface relaxation

scientific article published on 01 February 1996

About the calculation of exchange coupling constants in polynuclear transition metal complexes

artículo científico publicado en 2003

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

artículo científico publicado en 2008

Are nucleus-independent (NICS) and 1 H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Asymmetry and Magnetism in Bis(oximato)-Bridged Heterobimetallic Compounds: A Computational Approach

scientific article published on 01 January 2000

Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

Chemical Transport Synthesis, Electrochemical Behavior, and Electronic Structure of Superconducting Zirconium and Hafnium Nitride Halides

artículo científico publicado en 1999

Color and Conductivity in Cu2O and CuAlO2: A Theoretical Analysis of d10···d10Interactions in Solid-State Compounds

article by Antonio Buljan et al published February 2001 in Chemistry of Materials

Concerning the different roles of cations in metallic Zintl phases: Ba7Ga4Sb9 as a test case

artículo científico publicado en 2006

Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries ⬇️

artículo científico publicado el 7 de diciembre de 2010

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

scientific article published on 01 May 2019

Conformational analysis of molecular machines: internal rotation and enantiomerization in triptycyl[3]helicene

scientific article published on 01 June 2008

Continuous chirality measures in transition metal chemistry

artículo científico publicado en 2005

Continuous symmetry measures of irreducible representations: application to molecular orbitals

artículo científico publicado en 2012

Crystallization Induced Enhanced Emission in Two New Zn(II) and Cd(II) Supramolecular Coordination Complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1H-1,2,3-Triazole-4-Carboxylate Ligand

artículo científico publicado en 2020

Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4core

Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core

Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach

artículo científico publicado en 2006

Distortions of π-coordinated arenes with anionic character

artículo científico publicado en 2014

Dual emission and multi-stimuli-response in iridium(iii) complexes with aggregation-induced enhanced emission: applications for quantitative CO2 detection

artículo científico publicado en 2017

Effects of Temperature on the Shape and Symmetry of Molecules and Solids

scientific article published on 12 November 2018

Electronic Structure and Bonding in CaC2

Electronic Structure and Bonding in CuMO2(M = Al, Ga, Y) Delafossite-Type Oxides: An Ab Initio Study

Electronic Structure and Dynamic Properties of Solid Alkali Cyanides

Electronic Structure and Symmetry in Conjugated π-Electron Systems

artículo científico publicado en 2011

Electronic Structure of the A8Tr11(A = K, Rb, Cs; Tr = Ga, In, Tl) Zintl Phases: Possible Chemical Reasons Behind Their Activated versus Non Activated Conductivity

article by Manuel Cobián et al published 19 October 2009 in Inorganic Chemistry

Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents

artículo científico publicado en 2019

Electronic structure and bonding in skutterudite-type phosphides

artículo científico publicado en 1996

Electronic structure and magnetic properties of potassium ozonide KO(3)

artículo científico publicado en 2009

Electronic structure and properties of AlN

artículo científico publicado en 1994

Electronic structure and properties of hexagonal wurtzite-type SiC

Electronic structure and properties ofCu2O

scholarly article in Physical Review B, vol. 56 no. 12, September 1997

Electronic structure and spin exchange interactions in Na(2)V(3)O(7): a vanadium(IV) oxide nanotubular phase

artículo científico publicado en 2009

Electronic structure of Li2Ga and Li9Al4, two solids containing infinite and uniform zigzag chains

artículo científico publicado en 2005

Electronic structure of the K3Bi2 metallic phase

artículo científico publicado en 2005

Electronic structure of the two-leg spin ladder (C5H12N)2CuBr4

artículo científico publicado en 2011

Evaluation of novel platinum(ii) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application.

artículo científico publicado en 2018

Exchange Coupling in Cyano-Bridged Homodinuclear Cu(II) and Ni(II) Complexes: Synthesis, Structure, Magnetism, and Density Functional Theoretical Study

artículo científico publicado en 2001

Exchange Coupling in Halo-Bridged Dinuclear Cu(II) Compounds: A Density Functional Study

scientific article published on 01 July 2002

Exchange coupling in carboxylato-bridged dinuclear copper(II) compounds: a density functional study.

artículo científico publicado en 2001

Exchange coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo dinuclear Cu(ii) compounds: a density functional study

artículo científico publicado en 2005

Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(iii) complex: micellar encapsulated probe in cellular imaging

artículo científico publicado en 2014

Factors affecting the magnetic coupling in Sr2V3O9 type oxides: As for V substitution in the VO4 tetrahedra and nature of the cation

scientific article published on 01 November 2013

Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

article

Host-guest interactions, uniform vs fragmented linear atom chains and likeliness of Peierls distortions in the (Ca7N4)[M(x)] (M = Ag, Ga, In) phases

artículo científico publicado en 2009

Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain: Antiferromagnetism in K-Doped p-Terphenyl

artículo científico publicado en 2020

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

artículo científico publicado en 2005

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

scientific article published on 01 December 2005

Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes: A Density Functional Study

scientific article published in 1998

Magneto-Structural Correlations in Trinuclear Cu(II) Complexes: A Density Functional Study

Mapping the stereochemistry and symmetry of tetracoordinate transition-metal complexes.

artículo científico publicado en 2004

Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes

artículo científico publicado en 2013

Minimal Distortion Pathways in Polyhedral Rearrangements

artículo científico publicado en 2004

Molecules and crystals with both icosahedral and cubic symmetry

artículo científico publicado en 2008

Nature of holes, oxidation states, and hypervalency in covellite (CuS)

artículo científico publicado en 2014

New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions

artículo científico publicado en 2014

On the Existence of a Pyramidality Effect in d(8).d(8) Contacts. Theoretical Study and Structural Correlation

scientific article published on 01 August 1996

Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution

artículo científico publicado en 2014

Origin of the Metal-to-Insulator Transition in H(0.33)MoO(3).

artículo científico publicado en 1997

Polyhedral Interconversion Coupled with Proton Transfer between an Ammonium Cation and the [Co(CO)4]− Ion

artículo científico publicado en 2006

Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes

artículo científico publicado en 2013

Pseudosymmetry analysis of molecular orbitals

artículo científico publicado en 2013

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function ⬇️

artículo científico publicado el 26 de octubre de 2010

Reply to Comment on “Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach”

artículo científico publicado en 2007

Revisiting the foundations of symmetry operation measures for electronic wavefunctions

artículo científico publicado en 2011

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

artículo científico publicado en 2006

Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic

artículo científico publicado en 2008

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

artículo científico publicado en 2002

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

artículo científico publicado en 2003

Stereochemistry of Complexes with Double and Triple Metal–Ligand Bonds: A Continuous Shape Measures Analysis

artículo científico publicado en 2014

Structural Modeling and Magneto−Structural Correlations for Hydroxo-Bridged Copper(II) Binuclear Complexes

scientific article published on 01 August 1997

Structural stability of quaternary ACuFeS2 (A = Li, K) phases: a computational approach

scientific article published on 16 December 2011

Structure of the non-polar (101̄0) surfaces of AlN and α-SiC: a periodic Hartree-Fock study

Symmetry measures of the electron density

artículo científico publicado en 2010

Symmetry operation measures

artículo científico publicado en 2008

Syntheses, crystal structures, transport properties and first-principles electronic structure study of the (tTTF)2X (X=Br, I) low-dimensional antiferromagnets

artículo científico publicado en 2011

The coloring problem in Ba2Cu3VS6 †

The rich stereochemistry of eight-vertex polyhedra: a continuous shape measures study

artículo científico publicado en 2005

Theoretical approach to the magnetostructural correlations in the spin-Peierls compoundCuGeO3

scholarly article in Physical Review B, vol. 61 no. 1, January 2000

Theoretical evidence of persistent chirality in D3 homoleptic hexacoordinate complexes with monodentate ligands

artículo científico publicado en 2003

Theoretical study of the exchange coupling in copper(II) binuclear compounds with oxamidate and related polyatomic bridging ligands †

article published in 1999

Through-ring bonding in edge sharing dimers of octahedral complexes

artículo científico publicado en 2000

Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo- and Alkoxo-Bridged Cu(II) Binuclear Complexes

scientific article published in 1997

Lista de obras de Pere Alemany

A Theoretical Study of the Exchange Coupling in Hydroxo- and Alkoxo-Bridged Dinuclear Oxovanadium(IV) Compounds

A continuous symmetry analysis of chemical bonding

A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator

Abinitiostudy of AlN and α-SiC (112¯0) surface relaxation

About the calculation of exchange coupling constants in polynuclear transition metal complexes

Analytical methods for calculating Continuous Symmetry Measures and the Chirality Measure

Are nucleus-independent (NICS) and 1 H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Asymmetry and Magnetism in Bis(oximato)-Bridged Heterobimetallic Compounds: A Computational Approach

Calculation of exchange coupling constants in solid state transition metal compounds using localized atomic orbital basis sets

Chemical Transport Synthesis, Electrochemical Behavior, and Electronic Structure of Superconducting Zirconium and Hafnium Nitride Halides

Color and Conductivity in Cu2O and CuAlO2: A Theoretical Analysis of d10···d10Interactions in Solid-State Compounds

Concerning the different roles of cations in metallic Zintl phases: Ba7Ga4Sb9 as a test case

Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries ⬇️

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

Conformational analysis of molecular machines: internal rotation and enantiomerization in triptycyl[3]helicene

Continuous chirality measures in transition metal chemistry

Continuous symmetry measures of irreducible representations: application to molecular orbitals

Crystallization Induced Enhanced Emission in Two New Zn(II) and Cd(II) Supramolecular Coordination Complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1H-1,2,3-Triazole-4-Carboxylate Ligand

Density functional study of magnetostructural correlations in cubane complexes containing the Cu4O4core

Density functional study of the exchange coupling in distorted cubane complexes containing the Cu4O4 core

Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach

Distortions of π-coordinated arenes with anionic character

Dual emission and multi-stimuli-response in iridium(iii) complexes with aggregation-induced enhanced emission: applications for quantitative CO2 detection

Effects of Temperature on the Shape and Symmetry of Molecules and Solids

Electronic Structure and Bonding in CaC2

Electronic Structure and Bonding in CuMO2(M = Al, Ga, Y) Delafossite-Type Oxides: An Ab Initio Study

Electronic Structure and Dynamic Properties of Solid Alkali Cyanides

Electronic Structure and Symmetry in Conjugated π-Electron Systems

Electronic Structure of the A8Tr11(A = K, Rb, Cs; Tr = Ga, In, Tl) Zintl Phases: Possible Chemical Reasons Behind Their Activated versus Non Activated Conductivity

Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents

Electronic structure and bonding in skutterudite-type phosphides

Electronic structure and magnetic properties of potassium ozonide KO(3)

Electronic structure and properties of AlN

Electronic structure and properties of hexagonal wurtzite-type SiC

Electronic structure and properties ofCu2O

Electronic structure and spin exchange interactions in Na(2)V(3)O(7): a vanadium(IV) oxide nanotubular phase

Electronic structure of Li2Ga and Li9Al4, two solids containing infinite and uniform zigzag chains

Electronic structure of the K3Bi2 metallic phase

Electronic structure of the two-leg spin ladder (C5H12N)2CuBr4

Evaluation of novel platinum(ii) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application.

Exchange Coupling in Cyano-Bridged Homodinuclear Cu(II) and Ni(II) Complexes: Synthesis, Structure, Magnetism, and Density Functional Theoretical Study

Exchange Coupling in Halo-Bridged Dinuclear Cu(II) Compounds: A Density Functional Study

Exchange coupling in carboxylato-bridged dinuclear copper(II) compounds: a density functional study.

Exchange coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo dinuclear Cu(ii) compounds: a density functional study

Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(iii) complex: micellar encapsulated probe in cellular imaging

Factors affecting the magnetic coupling in Sr2V3O9 type oxides: As for V substitution in the VO4 tetrahedra and nature of the cation

Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes

Host-guest interactions, uniform vs fragmented linear atom chains and likeliness of Peierls distortions in the (Ca7N4)[M(x)] (M = Ag, Ga, In) phases

Intermolecular Resonance Correlates Electron Pairs Down a Supermolecular Chain: Antiferromagnetism in K-Doped p-Terphenyl

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

Magnetic Coupling in End-On Azido-Bridged Transition Metal Complexes: A Density Functional Study

Magneto-Structural Correlations in Trinuclear Cu(II) Complexes: A Density Functional Study

Mapping the stereochemistry and symmetry of tetracoordinate transition-metal complexes.

Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometallated iridium(III) complexes

Minimal Distortion Pathways in Polyhedral Rearrangements

Molecules and crystals with both icosahedral and cubic symmetry

Nature of holes, oxidation states, and hypervalency in covellite (CuS)

New 'aggregation induced emission (AIE)' active cyclometalated iridium(III) based phosphorescent sensors: high sensitivity for mercury(II) ions

On the Existence of a Pyramidality Effect in d(8).d(8) Contacts. Theoretical Study and Structural Correlation

Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution

Origin of the Metal-to-Insulator Transition in H(0.33)MoO(3).

Polyhedral Interconversion Coupled with Proton Transfer between an Ammonium Cation and the [Co(CO)4]− Ion

Pseudo-symmetry Analysis of the d-block Molecular Orbitals in Four-Coordinate Complexes

Pseudosymmetry analysis of molecular orbitals

Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function ⬇️

Reply to Comment on “Distortions in Octahedrally Coordinated d0Transition Metal Oxides: A Continuous Symmetry Measures Approach”

Revisiting the foundations of symmetry operation measures for electronic wavefunctions

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

Shape and Symmetry of Heptacoordinate Transition-Metal Complexes: Structural Trends

Stereochemistry of Complexes with Double and Triple Metal–Ligand Bonds: A Continuous Shape Measures Analysis

Structural Modeling and Magneto−Structural Correlations for Hydroxo-Bridged Copper(II) Binuclear Complexes

Structural stability of quaternary ACuFeS2 (A = Li, K) phases: a computational approach

Structure of the non-polar (101̄0) surfaces of AlN and α-SiC: a periodic Hartree-Fock study

Symmetry measures of the electron density

Symmetry operation measures