List of works - Carles Bo

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

scientific article published on 01 April 2002

A DFT study on the mechanism of the cycloaddition reaction of CO2 to epoxides catalyzed by Zn(salphen) complexes

scientific article published on 19 March 2013

A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

scientific article published on 12 August 2015

A combined experimental and theoretical study of the molecular inclusion of organometallic sandwich complexes in a cavitand receptor

scientific article published on 01 January 2008

A journey inside the U28 nanocapsule.

scientific article published on 23 May 2012

A mechanistic rationale for the 9-amino(9-deoxy)epi cinchona alkaloids catalyzed asymmetric reactions via iminium ion activation of enones

scientific article published on 07 June 2013

A new context for palladium mediated B-addition reaction: an open door to consecutive functionalization

scientific article published on 04 May 2010

Ab Initio SCF and CI Investigations on Titanium-Carbon Clusters: Metallocarbohedrenes Ti8C12 and Cfc Crystallites Ti14C13

scientific article published in 1995

Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8)

article by Josep-M. Poblet et al published October 1996 in Chemical Physics Letters

Activation of diboron reagents with Brønsted bases and alcohols: an experimental and theoretical perspective of the organocatalytic boron conjugate addition reaction.

scientific article published on 14 December 2011

Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends

scientific article published on 27 November 2019

Al(III) -catalysed formation of poly(limonene)carbonate: DFT analysis of the origin of stereoregularity

scientific article published on 03 March 2015

Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

scientific article published on 17 July 2018

Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands.

scientific article published on 3 February 2017

Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

Catalysis in a porous molecular capsule: activation by regulated access to sixty metal centers spanning a truncated icosahedron

scientific article published on 30 July 2012

Catalytic hydrogenation of norbornadiene by a rhodium complex in a self-folding cavitand.

scientific article published on October 2010

Chemisorption of aluminium and chlorine on the Si(111) surface. An ab initio study of the nature of the interaction

Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4and Mo3CuS4Core Clusters

scientific article published on 16 February 2007

Computational insight into the reaction intermediates in the glycosylation reaction assisted by donor heteroatoms.

scientific article

Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate

scientific article published in 2024

Current trends in the computational modelling of polyoxometalates

DFT Description of Binary Metal Met-Cars TixZryC12(x+y= 8) and of Some Conformers of the M6C12, M7C12, and M8C13Clusters (M = Ti, Zr)

article by Jordi Muñoz et al published October 1997 in Journal of Physical Chemistry A

DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution

scientific article published in September 2003

Dimension-Controlled Dewetting in Hydrophobic Porous Nanocapsules

scientific article

Diversity in the Electronic Structures of Metallocarbohedrenes: Ab Initio Study of M8C12 (M = Ti, V, Zr, Nb) and Ti4M'4C12 (M' = V, Zr)

article published in 1995

Dynamics of encapsulated water inside Mo132 cavities

scientific article

Electronic Properties and Molecular Simulations of Polyoxometalates

article published in 2011

Electronic Properties of Polyoxometalates: A DFT Study ofα/β-[XM12O40]n-Relative Stability (M = W, Mo and X a Main Group Element)

scientific article published on 01 October 2001

Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members.

scientific article

Electronic Structure of Rh2(μ-CO)(CO)2(H2PCH2PH2)2. An Example of a Non-A-Frame Structure

scientific article published on 01 May 1996

Electronic and magnetic properties of alpha-Keggin anions: A DFT study of [XM12O40](n-), (M = W, Mo; X = Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III)) and [SiM11VO40](m- (M = Mo and W).

scientific article published in April 2001

Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems.

scientific article published on 20 March 2017

Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions

scientific article published in October 2002

Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6

Encapsulated Water Inside Mo132 Capsules: The Role of Long-Range Correlations of about 1 nm

Essential role of phosphines in organocatalytic β-boration reaction

scientific article published on 12 November 2012

Ester versus polyketone formation in the palladium-diphosphine catalyzed carbonylation of ethene

scientific article published on 10 March 2007

Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes

scientific article published in January 2006

Face to face activation of a phenylselenium borane with α,β-unsaturated carbonyl substrates: facile synthesis of C-Se bonds

scientific article published on 01 August 2014

Facile Synthesis of Alkynyl− and Vinylidene−Niobocene Complexes. Unexpected η1-Vinylidene−η2-Alkyne Isomerization

scientific article published in May 2000

Flexible pores of a metal oxide-based capsule permit entry of comparatively larger organic guests

scientific article published in May 2009

Gated and differently functionalized (new) porous capsules direct encapsulates' structures: higher and lower density water

scientific article published in January 2009

General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates

scientific article published on 01 November 2005

HP-NMR Study of the Pd-Catalyzed Methoxycarbonylation of Styrene Using Monodentate and Bidentate Phosphane-Modified Systems

Highly Efficient Chirality Transfer from Diamines Encapsulated within a Self-Assembled Calixarene-Salen Host

scientific article published on 24 March 2015

Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4]5-

scientific article published on 01 September 2005

Highly active aluminium catalysts for the formation of organic carbonates from CO2 and oxiranes.

scientific article published on 20 January 2014

Hydrophobic effect as a driving force for host-guest chemistry of a multi-receptor Keplerate-type capsule

scientific article published on 23 April 2015

In quest of factors that control the enantioselective catalytic Markovnikov hydroboration/oxidation of vinylarenes.

scientific article published in December 2004

Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

Influence of different ligands in homogeneous hydrogenation using iridium complexes with thioether ligands

scholarly article by Jaume Solé et al published August 1990 in Journal of molecular catalysis

Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical Analysis

scientific article published in June 2008

Influence of the solvent and metal center on supramolecular chirality induction with bisporphyrin tweezer receptors. Strong metal modulation of effective molarity values

scientific article published on 28 March 2012

Insights into CO/styrene copolymerization by using Pd(II) catalysts containing modular pyridine-imidazoline ligands

scientific article

Keggin polyoxoanions in aqueous solution: ion pairing and its effect on dynamic properties by molecular dynamics simulations

scientific article published on July 2008

Laplacian of charge density for binuclear complexes: The metal-metal bond in the Rh24+ unit

Laplacian of charge density for binuclear complexes: terminal vs bridging carbonyls

Managing the computational chemistry big data problem: the ioChem-BD platform

scientific article

Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?

scientific article

Metal-free borylative ring-opening of vinyl epoxides and aziridines.

scientific article published in September 2013

Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules.

scientific article

Multiple Metal Additions to C60. An ab Initio Study of [M(PH3)2]nC60 (M = Pt and Pd; n = 1, 2, and 6)

article

New dithiolate-bridged rhodium complexes

New quantum mechanics-based three-dimensional molecular descriptors for use in QSSR approaches: application to asymmetric catalysis

scientific article published on 26 October 2007

On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60.

scientific article published on 20 June 2012

On the importance of electronic and steric effects in the migratory CO insertion step of rhodium–diphosphine catalyzed methanol carbonylation

On the origin of regio- and stereoselectivity in the rhodium-catalyzed vinylarenes hydroboration reaction

scientific article published in April 2004

On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters

scientific article published on 01 December 2010

Organometallic Derivatives of Fullerenes: A DFT Study of (η2-Cx){Pt(PH3)2}n(x= 60, 70, 84;n= 1−6)

scientific article published on 01 October 2004

Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.

scientific article published in February 2006

Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds.

scientific article published on 11 August 2015

Oxygenation by ruthenium monosubstituted polyoxotungstates in aqueous solution: experimental and computational dissection of a Ru(III)-Ru(V) catalytic cycle.

scientific article published on 11 August 2014

Palladium-NHC complexes do catalyse the diboration of alkenes: mechanistic insights

scientific article published on 01 August 2007

Perceptible influence of Pd and Pt heterocyclic carbene-pyridyl complexes in catalytic diboration of cyclic alkenes

scientific article published on 01 February 2010

Performance of group additivity methods for predicting the stability of uranyl complexes

scientific article published on 28 January 2020

Phosphinothiolates as ligands for polyhydrido copper nanoclusters

scientific article published on 05 October 2014

Polynuclear Gold [Au(I) ]4 , [Au(I) ]8 , and Bimetallic [Au(I) 4 Ag(I) ] Complexes: C-H Functionalization of Carbonyl Compounds and Homogeneous Carbonylation of Amines

scientific article (publication date: 20 June 2016)

Polyoxometalates adsorbed on metallic surfaces: immediate reduction of [SiW12O40]4− on Ag(100)

Polyoxometalates in Solution: Molecular Dynamics Simulations on the α-PW12O403-Keggin Anion in Aqueous Media

scientific article published on 01 February 2005

Polyoxometalates with Internal Cavities: Redox Activity, Basicity, and Cation Encapsulation in [Xn+P5W30O110](15-n)-Preyssler Complexes, with X = Na+, Ca2+, Y3+, La3+, Ce3+, and Th4+

scientific article published on 14 September 2007

Predicting the enantioselectivity of the copper-catalysed cyclopropanation of alkenes by using quantitative quadrant-diagram representations of the catalysts

scientific article published on 17 September 2012

Prediction of Heterofullerene Stabilities: A Combined DFT and Chemometric Study of C56Pt2, C57Pt2and C81Pt2

scientific article published on 01 April 2005

QM/MM methods in inorganic chemistry

scientific article published on 14 March 2008

Reactions of alkynes with phosphido niobocenes: a combined experimental and theoretical study.

scientific article published on 11 January 2010

Relative Stability in α- and β-Wells−Dawson Heteropolyanions: A DFT Study of [P2M18O62]n-(M = W and Mo) and [P2W15V3O62]n-

scientific article published on 01 April 2003

Rhodium–NHC complexes mediate diboration versus dehydrogenative borylation of cyclic olefins: a theoretical explanation

scientific article published on 01 January 2013

Ru–Zn Heteropolynuclear Complexes Containing a Dinucleating Bridging Ligand: Synthesis, Structure, and Isomerism

scientific article published on 13 November 2014

SPANphos: trans-spanning diphosphines as cis chelating ligands!

scientific article published on 18 November 2005

Selective binding and easy separation of C70 by nanoscale self-assembled capsules

scientific article published on 01 January 2007

Simulating the Favorable Aggregation of Monolacunary Keggin Anions

scientific article

Stability and structural recovery of the tetramerization domain of p53-R337H mutant induced by a designed templating ligand

scholarly article

Strategic Capture of the {Nb7 } Polyoxometalate

scientific article published on 12 July 2019

Structural Evolution in Polyoxometalates: A DFT Study of Dimerization Processes in Lindqvist and Keggin Cluster Anions

scientific article published on 01 August 2006

Structure, properties and reactivity of polyoxometalates: a theoretical perspective ⬇️

scientific article published on August 10, 2012

Supramolecular Chemistry on a Cluster Surface: Fixation/Complexation of Potassium and Ammonium Ions with Crown-Ether-Like Rings

scientific article published on 01 January 2009

Synthesis of Rh(I) and Ir(I) metal complexes with the first two chiral dithiolate ligands derived from carbohydrates

Synthetic and DFT studies towards a unified approach to phlegmarine alkaloids: aza-Michael intramolecular processes leading to 5-oxodecahydroquinolines

scientific article published on 26 August 2013

The Laplacian of charge density for binuclear complexes. A SCF study of V2(μ-η2S2)2(S2CH)4

The Structure and Growth Mechanism of Small Titanium Carbide Clusters: A Competition between C2and C4Carbon Chains

article

The energy landscape of uranyl-peroxide species

scientific article published on 6 March 2014

The mechanism of CO2 hydration: a porous metal oxide nanocapsule catalyst can mimic the biological carbonic anhydrase role

scientific article published on 01 November 2015

The rate-determining step in the rhodium-xantphos-catalysed hydroformylation of 1-octene.

scientific article published in January 2008

Thioboration of α,β-unsaturated ketones and aldehydes toward the synthesis of β-sulfido carbonyl compounds

scientific article published on 03 February 2015

Ti8C12: a polytopal molecule with 36 Ti–C bonds

Topological analysis of charge density in ionic solids

Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules

Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

scientific article published on 11 July 2011

Transition-metal-free diboration reaction by activation of diboron compounds with simple Lewis bases

scientific article published on 17 June 2011

Tripodal exTTF-CTV Hosts for Fullerenes

scientific article published on 01 April 2010

Understanding Electronic Ligand Perturbation over Successive Metal-Based Redox Potentials in Mononuclear Ruthenium-Aqua Complexes

Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.

scientific article published in August 2001

Unveiling a Photoinduced Hydrogen Evolution Reaction Mechanism via the Concerted Formation of Uranyl Peroxide

scientific article published on 04 June 2020

Uranyl-peroxide nanocapsules: electronic structure and cation complexation in [(UO2)20(μ-O2)30]20-

scientific article published on 08 March 2012

Water Oxidation at a Tetraruthenate Core Stabilized by Polyoxometalate Ligands: Experimental and Computational Evidence To Trace the Competent Intermediates

scientific article published on 01 November 2009

List of works by Carles Bo

A DFT Study of the Electronic Spectrum of theα-Keggin Anion [CoIIW12O40]6-

A DFT study on the mechanism of the cycloaddition reaction of CO2 to epoxides catalyzed by Zn(salphen) complexes

A Metal-Free Synthesis of N-Aryl Carbamates under Ambient Conditions

A combined experimental and theoretical study of the molecular inclusion of organometallic sandwich complexes in a cavitand receptor

A journey inside the U28 nanocapsule.

A mechanistic rationale for the 9-amino(9-deoxy)epi cinchona alkaloids catalyzed asymmetric reactions via iminium ion activation of enones

A new context for palladium mediated B-addition reaction: an open door to consecutive functionalization

Ab Initio SCF and CI Investigations on Titanium-Carbon Clusters: Metallocarbohedrenes Ti8C12 and Cfc Crystallites Ti14C13

Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8)

Activation of diboron reagents with Brønsted bases and alcohols: an experimental and theoretical perspective of the organocatalytic boron conjugate addition reaction.

Aggregation Patterns in Low- and High-Charge Anions Define Opposite Solubility Trends

Al(III) -catalysed formation of poly(limonene)carbonate: DFT analysis of the origin of stereoregularity

Alkali-Driven Disassembly and Reassembly of Molecular Niobium Oxide in Water

Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands.

Bonding within the Endohedral Fullerenes Sc3N@C78and Sc3N@C80as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

Catalysis in a porous molecular capsule: activation by regulated access to sixty metal centers spanning a truncated icosahedron

Catalytic hydrogenation of norbornadiene by a rhodium complex in a self-folding cavitand.

Chemisorption of aluminium and chlorine on the Si(111) surface. An ab initio study of the nature of the interaction

Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4and Mo3CuS4Core Clusters

Computational insight into the reaction intermediates in the glycosylation reaction assisted by donor heteroatoms.

Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate

Current trends in the computational modelling of polyoxometalates

DFT Description of Binary Metal Met-Cars TixZryC12(x+y= 8) and of Some Conformers of the M6C12, M7C12, and M8C13Clusters (M = Ti, Zr)

DFT studies of uranyl acetate, carbonate, and malonate, complexes in solution

Dimension-Controlled Dewetting in Hydrophobic Porous Nanocapsules

Diversity in the Electronic Structures of Metallocarbohedrenes: Ab Initio Study of M8C12 (M = Ti, V, Zr, Nb) and Ti4M'4C12 (M' = V, Zr)

Dynamics of encapsulated water inside Mo132 cavities

Electronic Properties and Molecular Simulations of Polyoxometalates

Electronic Properties of Polyoxometalates: A DFT Study ofα/β-[XM12O40]n-Relative Stability (M = W, Mo and X a Main Group Element)

Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members.

Electronic Structure of Rh2(μ-CO)(CO)2(H2PCH2PH2)2. An Example of a Non-A-Frame Structure

Electronic and magnetic properties of alpha-Keggin anions: A DFT study of [XM12O40](n-), (M = W, Mo; X = Al(III), Si(IV), P(V), Fe(III), Co(II), Co(III)) and [SiM11VO40](m- (M = Mo and W).

Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems.

Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions

Electronic structure and surface properties of the mixed-valence doughnut shaped polyoxomolybdate nanocapsule Mo57V6

Encapsulated Water Inside Mo132 Capsules: The Role of Long-Range Correlations of about 1 nm

Essential role of phosphines in organocatalytic β-boration reaction

Ester versus polyketone formation in the palladium-diphosphine catalyzed carbonylation of ethene

Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes

Face to face activation of a phenylselenium borane with α,β-unsaturated carbonyl substrates: facile synthesis of C-Se bonds

Facile Synthesis of Alkynyl− and Vinylidene−Niobocene Complexes. Unexpected η1-Vinylidene−η2-Alkyne Isomerization

Flexible pores of a metal oxide-based capsule permit entry of comparatively larger organic guests

Gated and differently functionalized (new) porous capsules direct encapsulates' structures: higher and lower density water

General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates

HP-NMR Study of the Pd-Catalyzed Methoxycarbonylation of Styrene Using Monodentate and Bidentate Phosphane-Modified Systems

Highly Efficient Chirality Transfer from Diamines Encapsulated within a Self-Assembled Calixarene-Salen Host

Highly Reduced Polyoxometalates: Ab Initio and DFT Study of [PMo8V4O40(VO)4]5-

Highly active aluminium catalysts for the formation of organic carbonates from CO2 and oxiranes.

Hydrophobic effect as a driving force for host-guest chemistry of a multi-receptor Keplerate-type capsule

In quest of factors that control the enantioselective catalytic Markovnikov hydroboration/oxidation of vinylarenes.

Inductive Effects in Neutral Pentacoordinated Silicon Compounds Containing a Si ← N Dative Bond. A Theoretical Study

Influence of different ligands in homogeneous hydrogenation using iridium complexes with thioether ligands

Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical Analysis

Influence of the solvent and metal center on supramolecular chirality induction with bisporphyrin tweezer receptors. Strong metal modulation of effective molarity values

Insights into CO/styrene copolymerization by using Pd(II) catalysts containing modular pyridine-imidazoline ligands

Keggin polyoxoanions in aqueous solution: ion pairing and its effect on dynamic properties by molecular dynamics simulations

Laplacian of charge density for binuclear complexes: The metal-metal bond in the Rh24+ unit

Laplacian of charge density for binuclear complexes: terminal vs bridging carbonyls

Managing the computational chemistry big data problem: the ioChem-BD platform

Mechanistic Insights into the Carbon Dioxide/Cyclohexene Oxide Copolymerization Reaction: Is One Metal Center Enough?

Metal-free borylative ring-opening of vinyl epoxides and aziridines.

Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules.

Multiple Metal Additions to C60. An ab Initio Study of [M(PH3)2]nC60 (M = Pt and Pd; n = 1, 2, and 6)

New dithiolate-bridged rhodium complexes

New quantum mechanics-based three-dimensional molecular descriptors for use in QSSR approaches: application to asymmetric catalysis

On the electronic structure of giant polyoxometalates: Mo132vs. W72Mo60.

On the importance of electronic and steric effects in the migratory CO insertion step of rhodium–diphosphine catalyzed methanol carbonylation

On the origin of regio- and stereoselectivity in the rhodium-catalyzed vinylarenes hydroboration reaction

On the origin of the cation templated self-assembly of uranyl-peroxide nanoclusters

Organometallic Derivatives of Fullerenes: A DFT Study of (η2-Cx){Pt(PH3)2}n(x= 60, 70, 84;n= 1−6)

Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.

Origins of observed reactivity and specificity in the addition of B2Cl4 and analogues to unsaturated compounds.

Oxygenation by ruthenium monosubstituted polyoxotungstates in aqueous solution: experimental and computational dissection of a Ru(III)-Ru(V) catalytic cycle.

Palladium-NHC complexes do catalyse the diboration of alkenes: mechanistic insights

Perceptible influence of Pd and Pt heterocyclic carbene-pyridyl complexes in catalytic diboration of cyclic alkenes

Performance of group additivity methods for predicting the stability of uranyl complexes

Phosphinothiolates as ligands for polyhydrido copper nanoclusters

Polynuclear Gold [Au(I) ]4 , [Au(I) ]8 , and Bimetallic [Au(I) 4 Ag(I) ] Complexes: C-H Functionalization of Carbonyl Compounds and Homogeneous Carbonylation of Amines