C. Bo

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Nucleation mechanisms and speciation of metal oxide clusters†

E. Petrus, Mireia Segado, C. Bo, 2020, Chemical science.

Electronic Effect on Rhodium Diphosphine Catalyzed Hydroformylation: The Bite Angle Effect Reconsidered

K. Goubitz, C. Bo, P. V. Leeuwen, 1998 .

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

P. Molina, Stefano Artin Serapian, C. Bo, 2017, Physical chemistry chemical physics : PCCP.

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

C. Bo, C. Pubill-Ulldemolins, Amadeu Bonet, 2010, Organic & biomolecular chemistry.

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

C. Bo, Elena Mas-Marzá, E. Peris, 2007, Chemical communications.

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

Alex Hamilton, C. Bo, P. Melchiorre, 2013, Journal of the American Chemical Society.

Electronic Ligand Effects on the Regioselectivity of the Rhodium−Diphosphine-Catalyzed Hydroformylation of Propene

C. Bo, P. V. Leeuwen, J. J. Carbó, 2007 .

QM/MM methods in inorganic chemistry.

F. Maseras, C. Bo, 2008, Dalton transactions.

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

J. Poblet, C. Bo, J. J. Carbó, 2012, Chemical Society reviews.

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

J. Maestre, J. Ricart, J. Poblet, 1994 .

Topological analysis of charge density in ionic solids

F. Illas, J. Poblet, C. Bo, 1993 .

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

Arjan W. Kleij, A. Kleij, C. Bo, 2013, Chemistry.

Structural studies of metal ligand complexes by ion mobility-mass spectrometry

C. Creaser, Ewa Jurneczko, P. Barran, 2013, International Journal for Ion Mobility Spectrometry.

Structure and Reactivity of Polyoxometalates

J. Poblet, C. Bo, J. J. Carbó, 2013 .

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

J. Poblet, C. Bo, J. Sarasa, 1993 .

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

A. Kleij, C. Whiteoak, C. Bo, 2014, Chemistry.

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

A. Kleij, N. Bandeira, C. Bo, 2015, Angewandte Chemie.

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

E. Zangrando, C. Claver, C. Bo, 2008 .

Molecular Motion and Conformational Interconversion of Ir(I)·COD Included in Rebek's Self-Folding Octaamide Cavitand.

P. Ballester, Stefano Artin Serapian, C. Bo, 2016, Journal of the American Chemical Society.

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

P. Ballester, C. Bo, E. Zuidema, 2008, Chemistry.

Crystallizing Elusive Chromium Polycations

Wei Wang, L. Zakharov, D. Keszler, 2016 .

Regioselective Catalysis by the {Mo132 } Nanocapsule: A Computational Inspection

N. Bandeira, C. Bo, 2018, European Journal of Inorganic Chemistry.

Dynamics of encapsulated water inside Mo132 cavities.

J. Ávalos, P. Miró, J. Poblet, 2011, The journal of physical chemistry. B.

Dimension-Controlled Dewetting in Hydrophobic Porous Nanocapsules

J. Ávalos, I. Weinstock, Qianjie Zhou, 2020 .

Organocatalytic Trapping of Elusive Carbon Dioxide Based Heterocycles by a Kinetically Controlled Cascade Process.

A. Kleij, B. Limburg, C. Bo, 2020, Angewandte Chemie.

Entropic corrections for the evaluation of the catalytic activity in the Al(iii) catalysed formation of cyclic carbonates from CO2 and epoxides

Arjan W. Kleij, G. Nyman, A. Kleij, 2019, Catalysis Science & Technology.

Deciphering key intermediates in the transformation of carbon dioxide into heterocyclic products

A. Urakawa, A. Kleij, C. Bo, 2018, Nature Catalysis.

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

Arjan W. Kleij, A. Kleij, C. Bo, 2015, Chemistry.

Carbon dioxide interaction with pentacarbonylhydridochromate(1-): theoretical study of the thermodynamic aspects

C. Bo, A. Dedieu, 1989 .

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

P. Ballester, Alex Hamilton, I. Pintre, 2012, Inorganic chemistry.

Electronic Properties and Molecular Simulations of Polyoxometalates

J. Poblet, C. Bo, 2011 .

Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones.

A. Kleij, N. Bandeira, C. Bo, 2017, ChemSusChem.

Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst

A. Kleij, C. Bo, D. Garay-Ruiz, 2022, ACS Catalysis.

Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates

A. Kleij, B. Limburg, C. Bo, 2020, Organometallics.

Nucleation mechanisms and speciation of metal oxide clusters†

E. Petrus, Mireia Segado, C. Bo, 2020, Chemical science.

New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited

M. Álvarez-Moreno, C. Bo, E. Martínez-Núñez, 2022, ACS physical chemistry Au.

Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates

F. Tuna, C. Bo, O. Roubeau, 2022, Chemical science.

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

J. Poblet, C. Bo, X. López, 2001 .

Rhodium Diphosphine Hydroformylation

F. Maseras, C. Bo, J. J. Carbó, 2002 .

Ru-Zn heteropolynuclear complexes containing a dinucleating bridging ligand: synthesis, structure, and isomerism.

A. Llobet, C. Bo, S. Rahaman, 2014, Inorganic chemistry.

Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates.

J. Poblet, C. Bo, X. López, 2003, Chemical Society reviews.

Electronic and Magnetic Properties of α-Keggin Anions: A DFT Study of [XM12O40]n-, (M = W, Mo; X = AlIII, SiIV, PV, FeIII, CoII, CoIII ) and [SiM11VO40]m- (M = Mo and W)

J. Poblet, C. Bo, N. Casañ-Pastor, 2001 .

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

S. García-Yuste, A. Otero, J. Pérez-Flores, 2010, Dalton transactions.

Hybrid scorpionate/cyclopentadienyl titanium and zirconium complexes with alkoxide and imido ligands

Manuel Urbano-Cuadrado, J. Fernández-Baeza, L. Sánchez-Barba, 2009 .

SPANphos: trans-spanning diphosphines as cis chelating ligands!

C. Bo, P. V. van Leeuwen, J. Benet‐Buchholz, 2006, Dalton transactions.

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

A. Fragoso, C. Bo, J. de Mendoza, 2007, Angewandte Chemie.

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

P. Ballester, C. Bo, A. Vidal‐Ferran, 2010, Angewandte Chemie.

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

Arjan W. Kleij, A. Kleij, C. Bo, 2017, ChemSusChem.

Reductive Elimination of Organic Molecules from Palladium−Diphosphine Complexes

C. Bo, P. V. Leeuwen, E. Zuidema, 2005 .

Polynuclear Gold [AuI]4, [AuI]8, and Bimetallic [AuI 4AgI] Complexes: C−H Functionalization of Carbonyl Compounds and Homogeneous Carbonylation of Amines

N. Bandeira, C. Bo, A. Echavarren, 2016, Angewandte Chemie.

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

C. Bo, H. Yorimitsu, Hayate Saito, 2019 .

Supramolecular chemistry on a cluster surface: fixation/complexation of potassium and ammonium ions with crown-ether-like rings.

Jorge A. Fernández, P. Miró, A. Müller, 2009, Angewandte Chemie.

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

I. Weinstock, P. Miró, L. Zeiri, 2009, Journal of the American Chemical Society.

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+.

Jorge A. Fernández, E. Baerends, C. de Graaf, 2007, Journal of the American Chemical Society.

Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity

C. Bo, G. Licini, Cristiano Zonta, 2022, Inorganic chemistry.

Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates.

N. Bandeira, C. Bo, O. Sadeghi, 2017, The journal of physical chemistry. A.

New dithiolate-bridged rhodium complexes

P. Hitchcock, C. Claver, J. Poblet, 1993 .

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

J. Poblet, C. Bo, M. Bénard, 1990 .

Hydrogen Generation via Activation of X‐H Bonds in Ammonia and Water by an MoI Complex

N. Bandeira, C. Bo, L. Veiros, 2017 .

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

P. Miró, I. Romero, Montserrat Rodríguez, 2013 .

Strategic capture of the {Nb7} polyoxometalate.

L. Zakharov, E. Petrus, Mireia Segado, 2019, Chemistry.

Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments.

P. Miró, Bess Vlaisavljevich, P. Burns, 2016, Chemistry.

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

C. Bo, M. Poyatos, C. Pubill-Ulldemolins, 2013, Dalton transactions.

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

C. Claver, C. Bo, A. Ruiz, 1990 .

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

E. Zangrando, C. Claver, C. Bo, 2004, Chemistry.

Phosphinothiolates as ligands for polyhydrido copper nanoclusters.

N. Bandeira, C. Bo, P. V. van Leeuwen, 2014, Chemistry.

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

N. Bandeira, E. Petrus, Mireia Segado, 2020, Inorganic chemistry.

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

C. Bo, S. Castillón, Eva Alcázar, 2003, The Journal of organic chemistry.

SPOs as new ligands in Rh(III) catalyzed enantioselective transfer hydrogenation

C. Bo, J. Benet‐Buchholz, P. V. Leeuwen, 2011 .

A high performance grid-based algorithm for computing QTAIM properties

Paul W. Ayers, Carles Bo, Andreas W. Götz, 2009 .

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

C. Bo, S. Westcott, A. Decken, 2014, Chemical communications.

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

Manuel Urbano-Cuadrado, Carles Bo, Manuel Urbano-Cuadrado, 2012, Chemistry.

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

C. Bo, J. Mata, C. Pubill-Ulldemolins, 2010, Chemistry, an Asian journal.

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

F. Maseras, C. Bo, P. V. van Leeuwen, 2001, Journal of the American Chemical Society.

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

S. Geier, C. Bo, S. Westcott, 2015, The Journal of organic chemistry.

New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis

Manuel Urbano-Cuadrado, Carles Bo, Ana G. Maldonado, 2007, J. Chem. Inf. Model..

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

N. Bandeira, C. Bo, D. Melgar, 2017, Chemistry.

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

N. Bandeira, C. Bo, J. Bonet Avalos, 2017, Physical chemistry chemical physics : PCCP.

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

C. Claver, J. Poblet, C. Bo, 2004, Chemistry.

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

A. Lledós, C. Bo, D. Vogt, 2006, Chemistry.

Theoretical Studies of Carbon Dioxide Organometallic Reactivity

C. Bo, A. Dedieu, F. Ingold, 1990 .

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

C. Bo, C. Pubill-Ulldemolins, Amadeu Bonet, 2011, Angewandte Chemie.

3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

Manuel Urbano-Cuadrado, L. Guasch, C. Bo, 2012 .

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

C. Bo, P. V. van Leeuwen, P. Kamer, 2008, Chemistry.

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

C. Bo, P. V. van Leeuwen, E. Zuidema, 2007, Journal of the American Chemical Society.

Efficient Vanadium-Catalyzed Aerobic C−C Bond Oxidative Cleavage of Vicinal Diols

F. Cavani, K. Bartik, C. Bo, 2018 .

Essential role of phosphines in organocatalytic β-boration reaction.

C. Bo, C. Pubill-Ulldemolins, Amadeu Bonet, 2012, Organic & biomolecular chemistry.

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

C. Bo, C. Pubill-Ulldemolins, Amadeu Bonet, 2012, Chemistry.

Revisiting the Methyl Iodide Oxidative Addition to Rhodium Complexes: A DFT Study of the Activation Parameters

C. Bo, P. V. Leeuwen, M. Feliz, 2005 .

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

C. Bo, John M. Brown, C. Pubill-Ulldemolins, 2015, Organic & biomolecular chemistry.

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

C. Claver, J. Poblet, C. Bo, 2004, The Journal of organic chemistry.

Asymmetric metal free β-boration of α,β-unsaturated imines assisted by (S)-MeBoPhoz.

A. Whiting, C. Bo, E. Fernández, 2015, Organic & biomolecular chemistry.

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

P. Miró, Serena Berardi, A. Bagno, 2014, Chemistry.

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

A. Lledós, C. Bo, J. Pérez‐Prieto, 2008 .

Grafting of Anionic Decahydro-Closo-Decaborate Clusters on Keggin and Dawson-Type Polyoxometalates: Syntheses, Studies in Solution, DFT Calculations and Electrochemical Properties

V. Guérineau, A. Ranjbari, D. Touboul, 2022, Molecules.

Water oxidation at a tetraruthenate core stabilized by polyoxometalate ligands: experimental and computational evidence to trace the competent intermediates.

Carles Bo, Gianfranco Scorrano, Antoni Llobet, 2009, Journal of the American Chemical Society.

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

C. Bo, S. Westcott, C. Pubill-Ulldemolins, 2013, Organic & biomolecular chemistry.

Tripodal exTTF-CTV hosts for fullerenes.

N. Martín, C. Bo, E. Pérez, 2010, Journal of the American Chemical Society.

Relative basicities of the oxygen sites in [V10O28]6-. An analysis of the ab initio determined distributions of the electrostatic potential and of the Laplacian of charge density

J. Poblet, C. Bo, M. Bénard, 1992 .

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

A. Müller, N. Bandeira, C. Bo, 2015, Chemical communications.

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

J. Ávalos, F. Taulelle, S. Floquet, 2015, Journal of the American Chemical Society.

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

E. Giralt, Susana Gordo, M. Menéndez, 2008, Proceedings of the National Academy of Sciences.

Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles.

Stefano Artin Serapian, B. Matt, C. Bo, 2016, Journal of the American Chemical Society.

Prediction of heterofullerene stabilities: a combined DFT and chemometric study of C56Pt2, C57Pt2 and C81Pt2.

J. Ferré, J. Campanera, J. Poblet, 2005, Chemistry.

Protonation of the Co?Rh bond in CoRh( - CO)( CO) 2( - dppm) 2

J. Poblet, M. Costas, C. Bo, 1996 .

How the electronic and steric properties of the ligand can determine the stability of the asymmetric dinuclear carbonyl-phosphite Rh(0) complex (CO)2(P(O-o-tBuPh)3)Rh-Rh(P(O-o-tBuPh)3)(CO)3

J. Poblet, C. Bo, E. Fernández, 2000 .

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

I. Weinstock, A. Müller, C. Bo, 2012, Journal of the American Chemical Society.

Carbon Dioxide Organometallic Chemistry: Theoretical Developments

C. Bo, A. Dedieu, F. Ingold, 1992 .

Simulating the Favorable Aggregation of Monolacunary Keggin Anions.

Stefano Artin Serapian, C. Bo, 2016, The journal of physical chemistry. B.

Current trends in the computational modelling of polyoxometalates

P. Miró, A. Rodríguez‐Fortea, J. Poblet, 2011 .

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

Jorge A. Fernández, P. Miró, J. Poblet, 2010 .

Computational Prediction of Speciation Diagrams and Nucleation Mechanisms: Molecular Vanadium, Niobium, and Tantalum Oxide Nanoclusters in Solution.

E. Petrus, C. Bo, Mireia Segado-Centellas, 2022, Inorganic chemistry.

Structural evolution in polyoxometalates: a DFT study of dimerization processes in Lindqvist and Keggin cluster anions.

I. Weinstock, J. Poblet, C. Bo, 2006, Inorganic chemistry.

The energy landscape of uranyl-peroxide species.

E. Tiferet, A. Navrotsky, C. Bo, 2014, Chemistry.

Photochromism and Dual-Color Fluorescence in a Polyoxometalate-Benzospiropyran Molecular Switch.

Stefano Artin Serapian, A. Dolbecq, P. Mialane, 2017, Angewandte Chemie.

Exploring the self-assembly of dumbbell-shaped polyoxometalate hybrids, from molecular building units to nanostructured soft materials†

C. Bo, D. Landy, D. Brouri, 2020, Chemical science.

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

Mireia Segado, C. Bo, M. Nyman, 2018, Journal of the American Chemical Society.

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

Stefano Artin Serapian, E. Cequier, C. Bo, 2016, Chemistry.

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

Carles Bo, J. Poblet, C. Bo, 2002, Journal of the American Chemical Society.

Electronic Structure of the Highly Reduced Polyoxoanion [PMo12O40(VO)2]5-: A DFT Study

P. Gómez‐Romero, J. Poblet, C. Bo, 1998 .

AB INITIO STUDY OF THE RELATIVE BASICITY OF THE EXTERNAL OXYGEN SITES IN M2W4O194- (M = NB AND V)

J. Maestre, J. Poblet, C. Bo, 1998 .

Encapsulated Water Molecules in Polyoxometalates: Insights from Molecular Dynamics

P. Miró, C. Bo, 2012 .

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

Carles Bo, Tamoghna Mitra, Achim Müller, 2009, Chemistry.

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

C. Claver, J. Poblet, C. Bo, 1999 .

Ni-Catalyzed Decarboxylative Silylation of Alkynyl Carbonates: Access to Chiral Allenes via Enantiospecific Conversions.

A. Kleij, C. Bo, Alba Villar-Yanez, 2022, Organic letters.

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

J. Poblet, C. Bo, E. Daura-Oller, 2003 .

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

P. Miró, C. Bo, 2012, Inorganic chemistry.

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

P. Miró, C. Bo, A. Gil, 2010, Journal of the American Chemical Society.

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

A. Clotet, J. Poblet, C. Bo, 2011, Physical chemistry chemical physics : PCCP.

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

P. Miró, A. Clotet, J. Poblet, 2012 .

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

J. Poblet, C. Bo, J. Sarasa, 2003 .

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

Mireia Segado, C. Bo, M. Nyman, 2019, The journal of physical chemistry. B.

Unprecedented coupling reaction between two anionic species of a closo-decahydrodecaborate cluster and an Anderson-type polyoxometalate.

F. Bourdreux, A. Ranjbari, S. Floquet, 2020, Dalton transactions.

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

Carles Bo, Josep M. Poblet, Josep Bonet Avalos, 2005 .

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

Carles Bo, F. Leroy, P. Miró, 2008, The journal of physical chemistry. B.

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

C. Cativiela, C. Bo, J. Bonjoch, 2013, Chemistry.

Folded 2,5-diazapent-3-ene metallacycle in ene-diamido group 4 metal compounds: DFT and AIM analyses

Agustín Galindo, C. Mealli, A. Ienco, 2004 .

General rule for the stabilization of fullerene cages encapsulating trimetallic nitride templates.

J. Campanera, J. Poblet, C. Bo, 2005, Angewandte Chemie.

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

J. de Pablo, J. Poblet, C. Bo, 2003, Inorganic chemistry.

Bonding within the Endohedral Fullerenes Sc3N@C78 and Sc3N@C80 as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3)

J. Campanera, J. Poblet, C. Bo, 2002 .

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

Enric Petrus, Carles Bo, E. Petrus, 2020, J. Comput. Chem..

Electronic and Magnetic Properties of R-Keggin Anions : A DFT Study of

J. Poblet, C. Bo, N. Casañ-Pastor, 2022 .

Electronic and Magnetic Properties of α-Keggin Anions: A DFT Study of [XM12O40]n-, (M: W, Mo; X: AlIII, SiIV, PV, FeIII, CoII, CoIII) and [SiM11VO40]m- (M: Mo and W).

J. Poblet, C. Bo, N. Casañ-Pastor, 2001 .

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

J. M. Bofill, J. Poblet, C. Bo, 1999 .

Exohedral reactivity of trimetallic nitride template (TNT) endohedral metallofullerenes.

J. Campanera, J. Poblet, C. Bo, 2006, The Journal of organic chemistry.

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

J. Poblet, C. Bo, M. Bénard, 1995 .

Ti8C12: a polytopal molecule with 36 Ti–C bonds

M. Rohmer, J. Poblet, C. Bo, 1993 .

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

J. Poblet, C. Bo, M. Bénard, 1995 .

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

J. Poblet, C. Bo, M. Bénard, 1996 .

The Structure and Growth Mechanism of Small Titanium Carbide Clusters: A Competition between C2 and C4 Carbon Chains

J. Poblet, C. Bo, M. Bénard, 1999 .

DFT Description of Binary Metal Met-Cars TixZryC12 (x + y = 8) and of Some Conformers of the M6C12, M7C12, and M8C13 Clusters (M = Ti, Zr)

J. Poblet, C. Bo, M. Bénard, 1997 .

A journey inside the U28 nanocapsule.

P. Miró, C. Bo, M. Nyman, 2012, Chemistry.

Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates

A. Kleij, C. Detrembleur, C. Bo, 2022, ACS Catalysis.

Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

Yu‐Fei Song, H. Miras, Jessica C. McGlynn, 2018, Nature Communications.

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

J. Ávalos, P. Miró, A. Müller, 2014 .

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

Arjan W. Kleij, A. Kleij, N. Bandeira, 2015, Chemistry.

A new series of bioactive Mo(V)2O2S2-based thiosemicarbazone complexes: Solution and DFT studies, and antifungal and antioxidant activities.

J. Marrot, V. Guérineau, D. Touboul, 2023, Journal of inorganic biochemistry.

Multiple metal additions to C{sub 60}. An ab initio study of [M(PH{sub 3}){sub 2}]{sub n}C{sub 60} (M = Pt and Pd; n = 1, 2, and 6)

J. Poblet, M. Costas, C. Bo, 1995 .

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

C. de Graaf, J. Poblet, C. Bo, 2005, Journal of Chemical Theory and Computation.

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

Carles Bo, Josep M. Poblet, J. Ávalos, 2009 .

Electronic properties of polyoxometalates: a DFT study of alpha/beta-[XM(12)O(40)](n-) relative stability (M=W, Mo and X a main group element).

J. Poblet, C. Bo, X. López, 2001, Journal of the American Chemical Society.

Unlocking Phase Diagrams for Molybdenum and Tungsten Nanoclusters and Prediction of their Formation Constants.

E. Petrus, C. Bo, 2021, The journal of physical chemistry. A.

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

J. Poblet, M. Costas, C. Bo, 1992 .

Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form?

M. Reiher, E. Petrus, C. Bo, 2023, Journal of the American Chemical Society.

Direct Observation of the Formation Pathway of [Mo132] Keplerates.

Amitava Srimany, T. Pradeep, Soumyajit Roy, 2016, Inorganic chemistry.

Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

Yu‐Fei Song, H. Miras, Jessica C. McGlynn, 2018, Nature Communications.

Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles.

Stefano Artin Serapian, B. Matt, C. Bo, 2016, Journal of the American Chemical Society.

Selective Lanthanide Distribution within a Comprehensive Series of Heterometallic [LnPr] Complexes.

S. Teat, C. Bo, O. Roubeau, 2018, Inorganic chemistry.

Metal-Free Synthesis of N-Aryl Amides using Organocatalytic Ring-Opening Aminolysis of Lactones.

Arjan W. Kleij, N. Bandeira, C. Bo, 2017, ChemSusChem.

Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge

X. Barril, C. Bo, Dylan Serillon, 2021, Journal of Computer-Aided Molecular Design.

Phosphinothiolates as ligands for polyhydrido copper nanoclusters.

N. Bandeira, C. Bo, P. V. van Leeuwen, 2014, Chemistry.

Dynamics of encapsulated water inside Mo132 cavities.

J. Ávalos, P. Miró, J. Poblet, 2011, The journal of physical chemistry. B.