J. M. Ugalde

发表

Nanocluster-Assembled Materials

E. Jimenez-Izal, J. M. Ugalde, J. M. Matxain, 2016 .

Clusters of II-VI Materials

J. M. Ugalde, J. M. Matxain, J. M. Mercero, 2022 .

Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations

X. López, J. M. Ugalde, Ewa N. Szlapa, 2019, International Journal of Mass Spectrometry.

REACTIVITY OF CR+(6S, 4D), MN+(7S, 5S), AND FE+(6D, 4F) : REACTION OF CR+,MN+, AND FE+ WITH WATER

J. M. Ugalde, A. Irigoras, and Joseph E. Fowler, 1999 .

Quantum chemical study of the reaction between Ni+ and H2S.

J. M. Ugalde, J. M. Matxain, O. Lakuntza, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical methods that help understanding the structure and reactivity of gas phase ions

D. York, X. López, J. M. Ugalde, 2005 .

Theoretical Study of Two-State Reactivity of Transition Metal Cations: The “Difficult” Case of Iron Ion Interacting with Water, Ammonia, and Methane

N. Russo, J. M. Ugalde, S. Chiodo, 2004 .

Reactivity of Sc+(3D,1D) and V+(5D,3F): Reaction of Sc+ and V+ with Water

J. M. Ugalde, A. Irigoras, and Joseph E. Fowler, 1999 .

Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water

J. M. Ugalde, O. Elizalde, A. Irigoras, 2000 .

A first-principles study of II–VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures

Jesus M. Ugalde, Ivan Infante, Xabier Lopez, 2012 .

Radial moments of the electron density: Gas phase results and the effects of solvation

R. J. Boyd, J. M. Ugalde, S. K. Worsnop, 2000 .

Performance of PNOF6 for Hydrogen Abstraction Reactions.

X. López, J. M. Ugalde, F. Ruipérez, 2015, The journal of physical chemistry. A.

Sandwich complexes based on the "all-metal" Al4 2- aromatic ring.

J. M. Ugalde, J. M. Matxain, L. Eriksson, 2006, Chemistry.

Endohedral stannaspherenes Mn@Sn12 and its dimer: ferromagnetic or antiferromagnetic?

X. López, J. M. Ugalde, J. M. Matxain, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

X. López, J. M. Ugalde, J. M. Mercero, 2007, Journal of inorganic biochemistry.

Protein side chains facilitate Mg/Al exchange in model protein binding sites.

X. López, J. M. Ugalde, J. M. Mercero, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: thermodynamics of the complex formation and metal exchange reactions.

X. López, J. M. Ugalde, J. M. Mercero, 2006, Journal of inorganic biochemistry.

The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment

X. López, J. M. Ugalde, J. M. Matxain, 2004 .

Quantum mechanical calculations on phosphate hydrolysis reactions

L. Pedersen, Paul Barrett, J. M. Ugalde, 2000, Journal of Computational Chemistry.

Exchange energy from Gaussian-type basis sets

J. M. Ugalde, C. Sarasola, M. Aguado, 1994 .

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

N. Russo, J. M. Ugalde, J. M. Mercero, 2007, Journal of chemical theory and computation.

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

X. López, J. M. Ugalde, J. M. Matxain, 2003 .

Topological Evidence for an N-N Bond in Cis-1,2-Dinitrosoethene - the Remarkable Structure of the Di-N-Oxide of 1,2-Diazacyclobutadiene

R. J. Boyd, J. M. Ugalde, C. Sarasola, 1990 .

Extended enantiopure ortho-phenylene ethylene (o-OPE)-based helical systems as scaffolds for supramolecular architectures: a study of chiroptical response and its connection to the CISS effect

V. Mujica, J. M. Ugalde, J. M. Paredes, 2021, Organic Chemistry Frontiers.

Recent developments and future prospects of all-metal aromatic compounds.

J. M. Ugalde, J. M. Mercero, A. Boldyrev, 2015, Chemical Society reviews.

The Electronic Structure of the Al3(-) Anion: Is it Aromatic?

X. López, J. M. Ugalde, J. M. Mercero, 2015, Chemistry.

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+).

J. M. Ugalde, M. Wagner, J. M. Mercero, 2005, Journal of the American Chemical Society.

Electron correlation in the GK state of the hydrogen molecule.

Yu Wang, Jian Wang, J. M. Ugalde, 2007, The Journal of chemical physics.

Draft The Electron-pair Density Distribution of the 1 , 3 Π u Excited States of H 2

Euskal Herriko Unibertsitatea, X. López, J. M. Ugalde, 2016 .

The electron-pair density distribution of the 1,3Πu excited states of H2

X. López, J. M. Ugalde, J. M. Mercero, 2016, 1606.01821.

Model for a biexciton in a lateral quantum dot based on exact solutions for the Hookean H2 molecule. I. Theoretical aspects

X. López, J. M. Ugalde, A. Corella-Madueño, 2011 .

Probing the structures and bonding of auropolyynes, Au-(C≡C) n -Au- (n = 1-3), using high-resolution photoelectron imaging.

Lai‐Sheng Wang, J. M. Ugalde, F. Ruipérez, 2018, The Journal of chemical physics.

Probing the electronic structure and Au—C chemical bonding in AuCn− and AuCnH− (n = 2, 4, and 6) using high-resolution photoelectron spectroscopy

Lai‐Sheng Wang, J. M. Ugalde, F. Ruipérez, 2016 .

A Zn based coordination polymer exhibiting long-lasting phosphorescence.

J. M. Ugalde, A. Rodríguez‐Diéguez, J. Seco, 2016, Chemical communications.

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

J. M. Ugalde, K. Geethalakshmi, F. Ruipérez, 2012, Physical chemistry chemical physics : PCCP.

Field-Mediated Chirality Information Transfer in Molecule–Nanoparticle Hybrids

J. Sáenz, V. Mujica, J. M. Ugalde, 2020 .

Catalytic and Solvent Effects on the Cycloaddition Reaction between Ketenes and Carbonyl Compounds To Form 2-Oxetanones

J. M. Ugalde, A. Arrieta, F. Cossío, 1994 .

On the Stereochemical Outcome of the Catalyzed and Uncatalyzed Cycloaddition Reaction between Activated Ketenes and Aldehydes to form cis- and trans-2-Oxetanones. An ab Initio Study

X. López, J. M. Ugalde, A. Arrieta, 1995 .

Enantiospecific Response in Cross-Polarization Solid-State Nuclear-Magnetic-Resonance of Optically Active Metal Organic Frameworks.

V. Mujica, J. M. Ugalde, J. M. Matxain, 2020, Journal of the American Chemical Society.

Experimental and Theoretical Study of a Cadmium Coordination Polymer Based on Aminonicotinate with Second-Timescale Blue/Green Photoluminescent Emission.

J. M. Ugalde, A. Rodríguez‐Diéguez, J. Seco, 2017, Inorganic chemistry.

Electronic excitation energies of ZniSi nanoparticles

C. Catlow, J. M. Ugalde, J. M. Matxain, 2006, Nanotechnology.

An ab initio study on the mechanism of the alkene–isocyanate cycloaddition reaction to form β-lactams

X. López, J. M. Ugalde, A. Arrieta, 1993 .

THEORETICAL STUDY OF THE PSI2 RADICAL

J. M. Ugalde, J. Elorza, 1996 .

On the accuracy of density functional theory for ion–molecule clusters. A case study of PLn+ clusters of the first and second row hydrides

X. López, J. M. Ugalde, F. Cossío, 1996 .

Theoretical methods that help understanding the structure and reactivity of gas phase ions

D. York, X. López, J. M. Ugalde, 2005 .

Hydrogen-Bonding Interactions between Formic Acid and Pyridine

J. M. Ugalde, L. Irusta, J. J. Iruin, 2002 .

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

J. M. Ugalde, F. Aquilante, F. Ruipérez, 2011, Journal of chemical theory and computation.

Electron correlation studies by means of local-scaling transformations and electron-pair density functions

J. M. Ugalde, E. Valderrama, J. Ugalde, 2005 .

Role of electron–electron coalescence density in density functional theory

J. M. Ugalde, E. Valderrama, J. Ugalde, 2002 .

Carbo-cages: a computational study.

J. M. Ugalde, M. A. Fernández-Herrera, P. Chattaraj, 2014, The Journal of organic chemistry.

Al 12 and the Al @ Al 12 clusters

J. M. Ugalde, J. Fowler, 1998 .

Theoretical Study of the C2P Radical and (C2P)+ Species

X. López, J. M. Ugalde, C. Barrientos, 1994 .

G2 study of triplet [H4, Si, P]+ potential energy surface: Mechanism for reaction of P+ (3P) with silane

Elso M. Cruz, X. López, J. M. Ugalde, 1997, J. Comput. Chem..

The radius of the Fermi hole in atoms

R. J. Boyd, J. M. Ugalde, J. Ugalde, 1985 .

An analysis of the exchange correlation effects in the isoelectronic series of the 2S ground state of lithium in terms of the interelectronic distance

J. M. Ugalde, 1985 .

Angular aspects of exchange correlation and the fermi hole

R. J. Boyd, J. M. Ugalde, J. Ugalde, 1985 .

Aufbau principle and singlet‐triplet gap in spherical Hooke atoms

X. López, J. M. Ugalde, Eloy Ramos‐Cordoba, 2022, International Journal of Quantum Chemistry.

On the oxidation state of the guest atom in endohedral metallofullerene complexes

J. M. Ugalde, J. Elorza, C. Sarasola, 1998 .

On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

X. López, J. M. Ugalde, A. Irigoras, 1996 .

The Curiously Stable B13+ Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.

J. M. Ugalde, J. Fowler, 2000 .

The Curiously Stable Cluster and its Neutral and Anionic Counterparts: The Advantages of Planarity†

J. M. Ugalde, J. Fowler, J. Ugalde, 2000 .

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

X. López, J. M. Ugalde, D. Casanova, 2016, Theoretical Chemistry Accounts.

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

J. M. Ugalde, M. Méndez-Rojas, J. M. Mercero, 2012 .