Lista de obras -

"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N-Alkyl-Substituted CAAC

artículo científico publicado en 2018

A Chiral Bipyrimidine-Bridged Dy SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier

artículo científico publicado en 2018

A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

A Design Criteria to Achieve Giant Ising-Type Anisotropy in CoII -Encapsulated Metallofullerenes

scientific article published on 12 December 2019

A cationic aluminium complex: an efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds.

artículo científico publicado en 2017

A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii)

scientific article published on 20 May 2020

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

artículo científico publicado en 2011

A single-ion single-electron cerrous magnet

artículo científico publicado en 2019

An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature

artículo científico publicado en 2016

An approach to estimate the barrier height for magnetisation reversal in {Dy2} SMMs using ab initio calculations

artículo científico publicado en 2020

Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies

artículo científico publicado en 2021

Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity

artículo científico publicado en 2018

Computational Insight Into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex.

artículo científico publicado en 2017

Computational Insight into a Gold(I) N-Heterocyclic Carbene Mediated Alkyne Hydroamination Reaction ⬇️

artículo científico publicado el 7 de mayo de 2012

Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(ii) derivatives: magnetism, photomagnetism and cooperativity

scientific article published on 01 December 2013

Deciphering the mechanism of oxygen atom transfer by non-heme MnIV-oxo species: an ab initio and DFT exploration

artículo científico publicado en 2020

Deciphering the origin of million-fold reactivity observed for the open core diiron [HO-FeIII-O-FeIV[double bond, length as m-dash]O]2+ species towards C-H bond activation: role of spin-states, spin-coupling, and spin-cooperation

scientific article published on 18 June 2020

Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?

scientific article published on 01 July 2019

Decisive interactions that determine ferro/antiferromagnetic coupling in {3d–4f} pairs: a case study on dinuclear {V(iv)–Gd(iii)} complexes ⬇️

artículo científico publicado el 4 de enero de 2013

Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps ⬇️

artículo científico publicado el 15 de agosto de 2011

Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

artículo científico publicado en 2009

Design of a Family of Ln3 Triangles with the HAT Ligand (1,4,5,8,9,12-Hexaazatriphenylene): Single-Molecule Magnetism

artículo científico publicado en 2017

Designing a Dy2 Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts

artículo científico publicado en 2018

Donor-acceptor-stabilised germanium analogues of acid chloride, ester, and acyl pyrrole compounds: synthesis and reactivity

scientific article published on 18 February 2019

Engineering macrocyclic high performance pentagonal bipyramidal Dy(III) single-ion magnets

artículo científico publicado en 2020

Enhancing the barrier height for Yb(III) single-ion magnets by modulating axial ligand fields

artículo científico publicado en 2020

Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII2LnIII2} (Ln = Dy, Tb, Ho) "Butterfly" Complexes.

artículo científico publicado en 2017

Halogen Substitution Effects on N2 O Schiff Base Ligands in Unprecedented Abrupt FeII Spin Crossover Complexes.

artículo científico publicado en 2017

High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnets

scientific article published on 12 December 2019

How important is the coordinating atom in controlling magnetic anisotropy in uranium(iii) single-ion magnets? A theoretical perspective

scientific article published on 30 May 2019

In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(ii)

artículo científico publicado en 2019

Influence of N-Substitution on the Formation and Oxidation of NHC-CAAC-Derived Triazaalkenes

artículo científico publicado en 2019

Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes

scientific article published on 27 June 2019

Influence of ligand field on magnetic anisotropy in a family of pentacoordinate CoII complexes

scientific article published on 25 March 2020

Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies.

artículo científico publicado en 2017

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets

scientific article published on 22 August 2019

Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation.

artículo científico publicado en 2017

Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(ii) complexes

scientific article published on 08 July 2019

Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination ⬇️

artículo científico publicado el 29 de junio de 2012

Is a strong axial crystal-field the only essential condition for a large magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus Tb(iii ).

artículo científico publicado en 2017

Lanthanoid pyridyl-β-diketonate 'triangles'. New examples of single molecule toroics

scientific article published on 21 November 2020

Magnetic Anisotropy in CoII X4 (X=O, S, Se) Single-Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect

scientific article published on 20 September 2019

Magnetic Properties of a Family of [MnIII4LnIII4] Wheel Complexes: An Experimental and Theoretical Study

artículo científico publicado en 2019

Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) "Butterfly" complexes: how important are the transition metal ions here?

scientific article published on 16 April 2019

Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV[double bond, length as m-dash]NTs/FeIV[double bond, length as m-dash]O species: the σ vs. the π channels

artículo científico publicado en 2017

Microwave assisted synthesis of heterometallic 3d-4f M4Ln complexes

scientific article published on 26 July 2019

New examples of triangular terbium(iii) and holmium(iii) and hexagonal dysprosium(iii) single molecule toroics

scientific article published on 04 September 2019

Oblate versus Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {LnIII 6 } (Ln=Tb, Dy, Ho and Er) Wheels

artículo científico publicado en 2019

Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides

artículo científico publicado en 2013

On the controversy of metal ion composition on amine oxygenase (AurF): a computational investigation ⬇️

artículo científico publicado el 29 de mayo de 2012

Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues

scientific article published on 20 April 2020

Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure

artículo científico publicado en 2017

Pseudohalogenogermylenes versus Halogenogermylenes: Difference in their Complexation Behavior towards Group 6 Metal Carbonyls.

artículo científico publicado en 2018

Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies.

artículo científico publicado en 2018

Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide-Based Single-Molecule Magnets

scientific article published on 24 October 2019

Role of the Diamagnetic Zinc(II) Ion in Determining the Electronic Structure of Lanthanide Single-Ion Magnets.

artículo científico publicado en 2017

Selective C-H halogenation over hydroxylation by non-heme iron(iv)-oxo

scientific article published on 15 August 2018

Slow Magnetic Relaxation in Dinuclear CoIIYIII Complexes

artículo científico publicado en 2019

Solvate-dependent spin crossover and exchange in cobalt(II) oxazolidine nitroxide chelates

artículo científico publicado en 2014

Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration ⬇️

artículo científico publicado el 19 de septiembre de 2011

Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands

scientific article published on 01 March 2020

Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications

artículo científico publicado en 2017

Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(II) Complexes: A Comparative Study on Its Magnetization Relaxation Dynamics Phenomenon

artículo científico publicado en 2018

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

artículo científico publicado en 2020

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

artículo científico publicado en 2020

Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations

artículo científico publicado en 2019

Theoretical Studies on Trinuclear {MnIII2GdIII} and Tetranuclear {MnIII2GdIII2} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto-Structural Correlations

scientific article published on 15 August 2019

Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step? ⬇️

artículo científico publicado el 21 de diciembre de 2013

Trapping of a Pseudotetrahedral CoO Core in Mixed-Valence Mixed-Geometry [Co] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism

artículo científico publicado en 2018

Lista de obras de

"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N-Alkyl-Substituted CAAC

A Chiral Bipyrimidine-Bridged Dy SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier

A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

A Design Criteria to Achieve Giant Ising-Type Anisotropy in CoII -Encapsulated Metallofullerenes

A cationic aluminium complex: an efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds.

A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii)

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization

A single-ion single-electron cerrous magnet

An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature

An approach to estimate the barrier height for magnetisation reversal in {Dy2} SMMs using ab initio calculations

Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies

Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity

Computational Insight Into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex.

Computational Insight into a Gold(I) N-Heterocyclic Carbene Mediated Alkyne Hydroamination Reaction ⬇️

Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(ii) derivatives: magnetism, photomagnetism and cooperativity

Deciphering the mechanism of oxygen atom transfer by non-heme MnIV-oxo species: an ab initio and DFT exploration

Deciphering the origin of million-fold reactivity observed for the open core diiron [HO-FeIII-O-FeIV[double bond, length as m-dash]O]2+ species towards C-H bond activation: role of spin-states, spin-coupling, and spin-cooperation

Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?

Decisive interactions that determine ferro/antiferromagnetic coupling in {3d–4f} pairs: a case study on dinuclear {V(iv)–Gd(iii)} complexes ⬇️

Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps ⬇️

Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

Design of a Family of Ln3 Triangles with the HAT Ligand (1,4,5,8,9,12-Hexaazatriphenylene): Single-Molecule Magnetism

Designing a Dy2 Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts

Donor-acceptor-stabilised germanium analogues of acid chloride, ester, and acyl pyrrole compounds: synthesis and reactivity

Engineering macrocyclic high performance pentagonal bipyramidal Dy(III) single-ion magnets

Enhancing the barrier height for Yb(III) single-ion magnets by modulating axial ligand fields

Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII2LnIII2} (Ln = Dy, Tb, Ho) "Butterfly" Complexes.

Halogen Substitution Effects on N2 O Schiff Base Ligands in Unprecedented Abrupt FeII Spin Crossover Complexes.

High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnets

How important is the coordinating atom in controlling magnetic anisotropy in uranium(iii) single-ion magnets? A theoretical perspective

In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(ii)

Influence of N-Substitution on the Formation and Oxidation of NHC-CAAC-Derived Triazaalkenes

Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes

Influence of ligand field on magnetic anisotropy in a family of pentacoordinate CoII complexes

Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies.

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets

Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation.

Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(ii) complexes

Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination ⬇️

Is a strong axial crystal-field the only essential condition for a large magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus Tb(iii ).

Lanthanoid pyridyl-β-diketonate 'triangles'. New examples of single molecule toroics

Magnetic Anisotropy in CoII X4 (X=O, S, Se) Single-Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect

Magnetic Properties of a Family of [MnIII4LnIII4] Wheel Complexes: An Experimental and Theoretical Study

Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) "Butterfly" complexes: how important are the transition metal ions here?

Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV[double bond, length as m-dash]NTs/FeIV[double bond, length as m-dash]O species: the σ vs. the π channels

Microwave assisted synthesis of heterometallic 3d-4f M4Ln complexes

New examples of triangular terbium(iii) and holmium(iii) and hexagonal dysprosium(iii) single molecule toroics

Oblate versus Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {LnIII 6 } (Ln=Tb, Dy, Ho and Er) Wheels

Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides

On the controversy of metal ion composition on amine oxygenase (AurF): a computational investigation ⬇️

Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues

Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure

Pseudohalogenogermylenes versus Halogenogermylenes: Difference in their Complexation Behavior towards Group 6 Metal Carbonyls.

Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies.

Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide-Based Single-Molecule Magnets

Role of the Diamagnetic Zinc(II) Ion in Determining the Electronic Structure of Lanthanide Single-Ion Magnets.

Selective C-H halogenation over hydroxylation by non-heme iron(iv)-oxo

Slow Magnetic Relaxation in Dinuclear CoIIYIII Complexes

Solvate-dependent spin crossover and exchange in cobalt(II) oxazolidine nitroxide chelates

Speciation of uranyl ions in fulvic acid and humic acid: a DFT exploration ⬇️

Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands

Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications

Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(II) Complexes: A Comparative Study on Its Magnetization Relaxation Dynamics Phenomenon

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations

Theoretical Studies on Trinuclear {MnIII2GdIII} and Tetranuclear {MnIII2GdIII2} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto-Structural Correlations

Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step? ⬇️

Trapping of a Pseudotetrahedral CoO Core in Mixed-Valence Mixed-Geometry [Co] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism