List of works - Luis Miguel Azofra

A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

scientific article published on 05 March 2020

A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion

scientific article published on 24 June 2016

A Terbium-Organic Framework Material for Highly Sensitive Sensing of Fe3+in Aqueous and Biological Systems: Experimental Studies and Theoretical Analysis

A theoretical investigation of the CO2-philicity of amides and carbamides

A theoretical reappraisal of the cyclol hypothesis

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX3CHO (X = H, F, Cl, Br and I)

A theoretical study of six-membered rings containing the –N=S–S=N– motif

Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions

An exploration of the ozone dimer potential energy surface

scientific article published in June 2014

An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels

scientific article published on 04 February 2016

Carbohydrates in the gas phase: conformational preference ofd-ribose and 2-deoxy-d-ribose

Catalytic Desaturation of Aliphatic Amides and Imides Enabled by Excited-State Base-Metal Catalysis

scientific article published in 2022

Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases

scientific article published on 12 January 2015

Chapter 6. DFT Modelling Tools in CO2 Conversion: Reaction Mechanism Screening and Analysis

Chiral Discrimination in Dimers of Diphosphines PH2PH2and PH2PHF

scientific article published on 18 May 2014

Complexation of n SO2 molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde

scientific article published on 01 January 2014

Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers

scientific article published on 01 March 2014

Conformational preference and chiroptical response of carbohydrates D-ribose and 2-deoxy-D-ribose in aqueous and solid phases.

scientific article

Conformational study of the open-chain and furanose structures of D-erythrose and D-threose

scientific article published on 27 June 2012

Conversion of racemic alcohols to optically pure amine precursors enabled by catalyst dynamic kinetic resolution: experiment and computation

scientific article published on 08 July 2020

Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E)-alkenes

scientific article published on 09 September 2019

Electro-synthesis of ammonia from nitrogen at ambient temperature and pressure in ionic liquids

article by Fengling Zhou et al published 2017 in Energy and Environmental Science

Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions

Experimental and Computational Study of an Unexpected Iron-Catalyzed Carboetherification by Cooperative Metal and Ligand Substrate Interaction and Proton Shuttling.

scientific article published on 26 September 2017

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

scientific article published on 19 May 2017

Front Cover: Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions (ChemSusChem 19/2018)

Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex

Hydrogen bonding effect between active site and protein environment on catalysis performance in H2-producing [NiFe] hydrogenases

scientific article published on 19 February 2018

Hydrogenation of CO2 -Derived Carbonates and Polycarbonates to Methanol and Diols by Metal-Ligand Cooperative Manganese Catalysis

In silico design of novel NRR electrocatalysts: cobalt-molybdenum alloys

scientific article published on 07 October 2020

Ionic liquid electrolytes for reversible magnesium electrochemistry

scientific article published on 01 March 2016

Manganese-Catalyzed Multicomponent Synthesis of Pyrroles through Acceptorless Dehydrogenation Hydrogen Autotransfer Catalysis: Experiment and Computation

scientific article published on 02 January 2019

Manganese-Catalyzed Regioselective Dehydrogenative C- versus N-Alkylation Enabled by a Solvent Switch: Experiment and Computation

scientific article published on 13 May 2020

Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis

scientific article published on 25 July 2012

MoS2 Polymorphic Engineering Enhances Selectivity in the Electrochemical Reduction of Nitrogen to Ammonia

Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol

scientific article published on 16 July 2013

Noncovalent interactions in dimers and trimers of SO3 and CO

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)]

Quantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursors

scientific article published on 01 July 2019

Rational Electrode–Electrolyte Design for Efficient Ammonia Electrosynthesis under Ambient Conditions

Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3

Stabilisation of dianion dimers trapped inside cyanostar macrocycles

scientific article published on 06 May 2020

Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2)

scientific article published on 01 September 2014

Substituent Effects in the Noncovalent Bonding of SO2 to Molecules Containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond

scientific article published on 15 May 2014

Tetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2

scientific article published on 01 January 2015

Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives

Theoretical study of the mutarotation of erythrose and threose: acid catalysis.

scientific article published on 29 January 2013

Understanding the Aldo-Enediolate Tautomerism of Glycolaldehyde in Basic Aqueous Solutions

scientific article published on 5 May 2015

Unraveling the Role of Ligands in the Hydrogen Evolution Mechanism Catalyzed by [NiFe] Hydrogenases

Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT.

scientific article published on 23 May 2016

List of works by Luis Miguel Azofra

A Conceptual DFT Study of Phosphonate Dimers: Dianions Supported by H-Bonds

A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion

A Terbium-Organic Framework Material for Highly Sensitive Sensing of Fe3+in Aqueous and Biological Systems: Experimental Studies and Theoretical Analysis

A theoretical investigation of the CO2-philicity of amides and carbamides

A theoretical reappraisal of the cyclol hypothesis

A theoretical study of hemiacetal formation from the reaction of methanol with derivatives of CX3CHO (X = H, F, Cl, Br and I)

A theoretical study of six-membered rings containing the –N=S–S=N– motif

Ab initio study in the hydration process of metaphosphoric acid: the importance of the pnictogen interactions

An exploration of the ozone dimer potential energy surface

An intensified π-hole in beryllium-doped boron nitride meshes: its determinant role in CO2 conversion into hydrocarbon fuels

Carbohydrates in the gas phase: conformational preference ofd-ribose and 2-deoxy-d-ribose

Catalytic Desaturation of Aliphatic Amides and Imides Enabled by Excited-State Base-Metal Catalysis

Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases

Chapter 6. DFT Modelling Tools in CO2 Conversion: Reaction Mechanism Screening and Analysis

Chiral Discrimination in Dimers of Diphosphines PH2PH2and PH2PHF

Complexation of n SO2 molecules (n = 1, 2, 3) with formaldehyde and thioformaldehyde

Complexes containing CO2 and SO2. Mixed dimers, trimers and tetramers

Conformational preference and chiroptical response of carbohydrates D-ribose and 2-deoxy-D-ribose in aqueous and solid phases.

Conformational study of the open-chain and furanose structures of D-erythrose and D-threose

Conversion of racemic alcohols to optically pure amine precursors enabled by catalyst dynamic kinetic resolution: experiment and computation

Diastereoselective diazenyl formation: the key for manganese-catalysed alcohol conversion into (E)-alkenes

Electro-synthesis of ammonia from nitrogen at ambient temperature and pressure in ionic liquids

Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions

Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions

Experimental and Computational Study of an Unexpected Iron-Catalyzed Carboetherification by Cooperative Metal and Ligand Substrate Interaction and Proton Shuttling.

Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study

Front Cover: Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions (ChemSusChem 19/2018)

Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex

Hydrogen bonding effect between active site and protein environment on catalysis performance in H2-producing [NiFe] hydrogenases

Hydrogenation of CO2 -Derived Carbonates and Polycarbonates to Methanol and Diols by Metal-Ligand Cooperative Manganese Catalysis

In silico design of novel NRR electrocatalysts: cobalt-molybdenum alloys

Ionic liquid electrolytes for reversible magnesium electrochemistry

Manganese-Catalyzed Multicomponent Synthesis of Pyrroles through Acceptorless Dehydrogenation Hydrogen Autotransfer Catalysis: Experiment and Computation

Manganese-Catalyzed Regioselective Dehydrogenative C- versus N-Alkylation Enabled by a Solvent Switch: Experiment and Computation

Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis

MoS2 Polymorphic Engineering Enhances Selectivity in the Electrochemical Reduction of Nitrogen to Ammonia

Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol

Noncovalent interactions in dimers and trimers of SO3 and CO

Promising prospects for 2D d2–d4 M3C2 transition metal carbides (MXenes) in N2 capture and conversion into ammonia

Publisher's Note: “An exploration of the ozone dimer potential energy surface” [J. Chem. Phys. 140, 244311 (2014)]

Quantifying electronic similarities between NHC-gold(i) complexes and their isolobal imidazolium precursors

Rational Electrode–Electrolyte Design for Efficient Ammonia Electrosynthesis under Ambient Conditions

Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2 -into-NH3

Stabilisation of dianion dimers trapped inside cyanostar macrocycles

Strongly bound noncovalent (SO3)n:H2CO complexes (n = 1, 2)

Substituent Effects in the Noncovalent Bonding of SO2 to Molecules Containing a Carbonyl Group. The Dominating Role of the Chalcogen Bond

Tetrel, chalcogen, and CH⋅⋅O hydrogen bonds in complexes pairing carbonyl-containing molecules with 1, 2, and 3 molecules of CO2

Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives

Theoretical study of the mutarotation of erythrose and threose: acid catalysis.

Understanding the Aldo-Enediolate Tautomerism of Glycolaldehyde in Basic Aqueous Solutions

Unraveling the Role of Ligands in the Hydrogen Evolution Mechanism Catalyzed by [NiFe] Hydrogenases

Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT.