List of works - Jesus M Ugalde

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

scientific article published on 02 August 2011

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

scientific article published on 03 February 2012

A joint experimental and theoretical study of cation-pi interactions: multiple-decker sandwich complexes of ferrocene with alkali metal ions (Li+, Na+, K+, Rb+, Cs+).

scientific article published in August 2005

A natural orbital functional for multiconfigurational states.

scientific article published in April 2011

A reinterpretation of the nature of the Fermi hole

scientific article published on 01 January 2004

A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

scientific article published on 12 June 2007

Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes

scientific article published on 15 July 2010

Aluminium in biological environments: a computational approach.

scientific article published on 28 March 2014

Aluminum interaction with glutamate and α-ketoglutarate: a computational study

scientific article published on 10 June 2014

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

scientific article published on 9 May 2012

An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks

scientific article published on 10 November 2020

An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

scientific article

Antiphospholipid antibodies predict early damage in patients with systemic lupus erythematosus.

scientific article published in January 2004

Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids

scientific article published on 3 July 2007

Atomic charge states in a weakly coupled plasma environment.

scientific article

Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

scientific article published on 3 January 2014

Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

scientific article published on 01 July 2010

CBe5E− (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

scientific article published on 25 April 2012

Can correlation bring electrons closer together?

article published in 2009

Carbo-cages: a computational study.

scientific article published on 4 June 2014

CdS nanoclusters doped with divalent atoms

scientific article published on 08 June 2014

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

scientific article published in September 2010

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

scientific article published in April 2013

Communications: Accurate description of atoms and molecules by natural orbital functional theory

scientific article published on 01 January 2010

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface.

scientific article published on 29 April 2011

Complexation of AlIIIby Aromatic Amino Acids in the Gas Phase

scientific article published in August 2007

Correlation holes for the helium dimer

scientific article published on 01 April 2008

Designing 3-D Molecular Stars

scientific article published on 01 July 2009

Diradicals and Diradicaloids in Natural Orbital Functional Theory

scientific article published on 05 April 2011

Dispersion interactions within the Piris natural orbital functional theory: the helium dimer

scientific article published in June 2007

Doped aluminum cluster anions: size matters.

scientific article published on 5 June 2014

Electron correlation in the 3Σg+1 and 2Σu+1 excited state lithium molecule

scientific article published on 01 December 2006

Electron correlation in the GK state of the hydrogen molecule

scientific article published on 01 August 2007

Electron-Pair Distribution in Chemical Bond Formation

scientific article published on 30 January 2018

Electron-pair density decomposition for core-valence separable systems

scientific article published on 09 July 2012

Electron-pair density relaxation holes

scientific article published on 01 June 2008

Electronic Excitation Energies of ZniOiClusters

scientific article published on 01 August 2003

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study ⬇️

scientific article published on September 6, 2011

Electronic excitation energies of ZniSinanoparticles

scientific article published on 28 July 2006

Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?

scientific article published on 01 October 2007

Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

scholarly article by Jon M Matxain et al published 7 April 2010 in Journal of Chemical Physics

Heavy periodane.

scientific article published on 19 August 2012

High Impact of Antiphospholipid Syndrome on Irreversible Organ Damage and Survival of Patients With Systemic Lupus Erythematosus

scientific article published on 01 January 2004

Homolytic molecular dissociation in natural orbital functional theory

scientific article published on 09 September 2011

Introduction

Iterative diagonalization for orbital optimization in natural orbital functional theory

scientific article published in October 2009

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

scientific article published on 01 January 2008

Mapping the affinity of aluminum(iii) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

scientific article published on 01 October 2014

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release.

scientific article

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

scientific article published on 06 March 2013

Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring.

scientific article published in October 2004

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

scientific article published on 27 May 2011

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

scientific article published on 01 February 2012

Non-Born-Oppenheimer treatment of the H2 Hookean molecule.

scientific article published in July 2005

On the directionality of halogen bonding

scientific article published on 15 May 2013

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

scientific article published on 20 May 2010

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

scientific article published on 23 July 2012

Performance of PNOF6 for Hydrogen Abstraction Reactions.

scientific article

Piris natural orbital functional study of the dissociation of the radical helium dimer

scientific article published on 01 July 2008

Planar tetracoordinate carbon in CE42− (E=Al–Tl) clusters

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

scientific article published on 23 May 2011

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

scientific article published on 12 September 2012

Quantum Chemical Study of the Reaction between Ni+ and H2S

scientific article published on 01 October 2010

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

scientific article published on 01 May 2008

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

scientific article published on 01 January 2013

Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S.

scientific article published on 22 May 2013

Recent developments and future prospects of all-metal aromatic compounds

scientific article published on 10 June 2015

Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"

scientific article published on 28 May 2019

Sandwich Complexes Based on the “All-Metal” Al42− Aromatic Ring

scientific article published on 01 June 2006

Sandwich Complexes of the Metalloaromatic η3-Al3R3Ligand

scientific article published on 01 May 2009

Sandwich-Like Complexes Based on “All-Metal” (Al42-) Aromatic Compounds

scientific article published on 01 March 2004

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

scientific article published on 08 June 2012

Spin conserving natural orbital functional theory

scientific article published on 01 July 2009

Structure and Properties of ZnS Nanoclusters

scientific article published on 01 February 2005

Synthesis of cationic polyelectrolytes by inverse microemulsion polymerization

scientific article published on 18 November 2009

The Coulomb Hole of the Ne Atom

scientific article published on 21 February 2019

The Electronic Structure of the Al3−Anion: Is it Aromatic?

scientific article published on 05 June 2015

The Nature of Chemical Bonds from PNOF5 Calculations

scientific article published on 21 May 2012

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins

The effect of TiO2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study

The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theory

scientific article

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2.

scientific article published on 21 December 2012

The trans Effect in Palladium Phosphine Sulfonate Complexes

scientific article published on 19 September 2017

Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

scientific article published on 01 January 2009

Unexpected trends in halogen-bond based noncovalent adducts

scientific article published on 29 June 2012

Unravelling phenomenon of internal rotation in B13+ through chemical bonding analysis

article

Upper bounds to the electron-electron coalescence density in terms of the one-electron density function

scientific article published on 01 April 1994

Vicinage effect in inner-shell ionization

scientific article published on 01 July 1988

List of works by Jesus M Ugalde

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+

A joint experimental and theoretical study of cation-pi interactions: multiple-decker sandwich complexes of ferrocene with alkali metal ions (Li+, Na+, K+, Rb+, Cs+).

A natural orbital functional for multiconfigurational states.

A reinterpretation of the nature of the Fermi hole

A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavities

Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes

Aluminium in biological environments: a computational approach.

Aluminum interaction with glutamate and α-ketoglutarate: a computational study

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

An Ideal Spin Filter: Long-Range, High-Spin Selectivity in Chiral Helicoidal 3-Dimensional Metal Organic Frameworks

An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

Antiphospholipid antibodies predict early damage in patients with systemic lupus erythematosus.

Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids

Atomic charge states in a weakly coupled plasma environment.

Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots

Bond Paths Show Preferable Interactions: Ab Initio and QTAIM Studies on the X−H···π Hydrogen Bond

CBe5E− (E = Al, Ga, In, Tl): planar pentacoordinate carbon in heptaatomic clusters

Can correlation bring electrons closer together?

Carbo-cages: a computational study.

CdS nanoclusters doped with divalent atoms

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

Communications: Accurate description of atoms and molecules by natural orbital functional theory

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface.

Complexation of AlIIIby Aromatic Amino Acids in the Gas Phase

Correlation holes for the helium dimer

Designing 3-D Molecular Stars

Diradicals and Diradicaloids in Natural Orbital Functional Theory

Dispersion interactions within the Piris natural orbital functional theory: the helium dimer

Doped aluminum cluster anions: size matters.

Electron correlation in the 3Σg+1 and 2Σu+1 excited state lithium molecule

Electron correlation in the GK state of the hydrogen molecule

Electron-Pair Distribution in Chemical Bond Formation

Electron-pair density decomposition for core-valence separable systems

Electron-pair density relaxation holes

Electronic Excitation Energies of ZniOiClusters

Electronic Structure and Bonding in Heteronuclear Dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 Study ⬇️

Electronic excitation energies of ZniSinanoparticles

Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?

Erratum: “Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer” [J. Chem. Phys. 128, 194315 (2008)]

Heavy periodane.

High Impact of Antiphospholipid Syndrome on Irreversible Organ Damage and Survival of Patients With Systemic Lupus Erythematosus

Homolytic molecular dissociation in natural orbital functional theory

Introduction

Iterative diagonalization for orbital optimization in natural orbital functional theory

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

Mapping the affinity of aluminum(iii) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release.

Molecules with High Bond Orders and Ultrashort Bond Lengths: CrU, MoU, and WU

Mono- and multidecker sandwich-like complexes of the tetraazacyclobutadiene aromatic ring.

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

Non-Born-Oppenheimer electronic and nuclear densities for a Hooke-Calogero three-particle model: Non-uniqueness of density-derived molecular structure

Non-Born-Oppenheimer treatment of the H2 Hookean molecule.

On the directionality of halogen bonding

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules

Performance of PNOF6 for Hydrogen Abstraction Reactions.

Piris natural orbital functional study of the dissociation of the radical helium dimer

Planar tetracoordinate carbon in CE42− (E=Al–Tl) clusters

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

Quantum Chemical Study of the Reaction between Ni+ and H2S

Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

Quantum chemical study of the reactions between Pd+/Pt+ and H2O/H2S.

Recent developments and future prospects of all-metal aromatic compounds

Reply to "Comment on 'Chirality-Induced Electron Spin Polarization and Enantiospecific Response in Solid-State Cross-Polarization Nuclear Magnetic Resonance'"

Sandwich Complexes Based on the “All-Metal” Al42− Aromatic Ring

Sandwich Complexes of the Metalloaromatic η3-Al3R3Ligand

Sandwich-Like Complexes Based on “All-Metal” (Al42-) Aromatic Compounds

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

Spin conserving natural orbital functional theory

Structure and Properties of ZnS Nanoclusters

Synthesis of cationic polyelectrolytes by inverse microemulsion polymerization

The Coulomb Hole of the Ne Atom

The Electronic Structure of the Al3−Anion: Is it Aromatic?

The Nature of Chemical Bonds from PNOF5 Calculations

The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins