J. M. Mercero

发表

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

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

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

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.

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 .

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.

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.

Electronic excitation energies of ZniSi nanoparticles

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

A theoretical evaluation of the pKa for twisted amides using density functional theory and dielectric continuum methods

X. López, J. M. Mercero, J. Mujika, 2003 .

Vibrational spectroscopy of self‐assembling aromatic peptide derivates

W. Nuansing, A. Bittner, J. M. Mercero, 2012 .

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 .

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

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

Electronic Structure and Electron Delocalization in Bare and Dressed Boron Pentamer Clusters

J. M. Mercero, J. Ugalde, 2021, The journal of physical chemistry. A.

Aluminium in Biological Environments: A Computational Approach

X. López, D. Costa, J. M. Mercero, 2014, Computational and structural biotechnology journal.

Rigidified Bis(sulfonyl)ethylenes as Effective Michael Acceptors for Asymmetric Catalysis: Application to the Enantioselective Synthesis of Quaternary Hydantoins

J. M. Mercero, C. Palomo, M. Oiarbide, 2023, The Journal of organic chemistry.

Asymmetric Synthesis of Adjacent Tri- and Tetrasubstituted Carbon Stereocenters. Organocatalytic Aldol Reaction of an Hydantoin Surrogate with Azaarene 2-Carbaldehydes.

T. Brinck, J. M. Mercero, P. Dinér, 2019, Chemistry.

Comparison of Ti, Zr, and Hf as Cations for Metallocene-Catalyzed Olefin Polymerization

J. M. Mercero, I. Silanes, J. Ugalde, 2006 .

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

J. M. Matxain, J. M. Mercero, J. Ugalde, 2004, Angewandte Chemie.

Aluminum (III) interactions with the side chains of aromatic aminoacids

X. López, J. M. Matxain, J. M. Mercero, 2002 .

Water-promoted hydrolysis of a highly twisted amide: rate acceleration caused by the twist of the amide bond.

X. López, J. M. Mercero, J. Mujika, 2005, Journal of the American Chemical Society.

Counterintuitive effects of the electron correlation in the first-excited 1Σ+g state of the hydrogen molecule

Jian Wang, Jesus M. Ugalde, J. M. Mercero, 2006 .

Quantum mechanical calculations on phosphate hydrolysis reactions

L. Pedersen, Paul Barrett, J. M. Mercero, 2000, J. Comput. Chem..

New Solids Based on B12N12 Fullerenes

X. López, J. M. Matxain, L. Eriksson, 2007 .

Few electron systems confined in Gaussian potential wells and connection to Hooke atoms

X. López, J. M. Matxain, J. M. Mercero, 2022, International Journal of Quantum Chemistry.

Planar pentacoordinate carbons in CBe5(4-) derivatives.

J. M. Mercero, Rafael Islas, I. Infante, 2015, Physical chemistry chemical physics : PCCP.

sp3 Hybrid orbitals and ionization energies of methane from PNOF5

X. López, J. M. Matxain, J. M. Mercero, 2012 .

The electronic states of Fe2

N. Russo, J. M. Mercero, E. Sicilia, 2003 .

Electron Correlation: Quantum Chemistry’s Holy Grail

Jesus M. Ugalde, J. M. Mercero, Jose M. Mercero, 2003 .

BOUND EXCITED STATES OF H- AND HE- IN THE STATICALLY SCREENED COULOMB POTENTIAL

Jesus M. Ugalde, C. Sarasola, J. M. Mercero, 1998 .

Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

J. M. Mercero, M. Piris, J. Ugalde, 2020, Theoretical Chemistry Accounts.

Atomic charge states in a weakly coupled plasma environment.

J. M. Mercero, I. Silanes, J. Ugalde, 2002, Physical review. E, Statistical, nonlinear, and soft matter physics.

Magnetic endohedral transition-metal-doped semiconducting-nanoclusters.

X. López, J. M. Matxain, J. M. Mercero, 2008, Chemistry.

Re-examination of the C(6)Li(6) structure: to be, or not to be symmetric.

J. M. Mercero, R. de Coss, G. Merino, 2013, Chemistry.

Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond.

X. López, J. M. Mercero, Elena Formoso, 2006, The journal of physical chemistry. B.

Electronic excitation energies of Zn_{i}S_{i} clusters

J. M. Matxain, J. M. Mercero, J. Fowler, 2001 .

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

Kelling J. Donald, T. Heine, J. M. Mercero, 2012, Physical chemistry chemical physics : PCCP.

Doping platinum with germanium: an effective way to mitigate the CO poisoning.

E. Jimenez-Izal, P. Ferrari, E. Janssens, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

The aromaticity of dicupra[10]annulenes.

G. Frenking, J. M. Mercero, E. Matito, 2017, Physical chemistry chemical physics : PCCP.

The separation of the dynamical and non-dynamical electron correlation effects

Jesus M. Ugalde, J. M. Mercero, Jose M. Mercero, 2001 .

Molecular and Electronic Structures of (TiXH6)0/-, X = B, Al, Ga, Compounds

J. M. Mercero, J. Fowler, J. Ugalde, 1997 .

Clusters of II−VI Materials: CdiXi, X = S, Se, Te, i ≤ 16

J. M. Matxain, J. M. Mercero, J. Fowler, 2004 .

Discordant results on the FeO+ + H2 reaction reconciled by quantum Monte Carlo theory

J. M. Matxain, J. M. Mercero, A. Irigoras, 2004 .

Sandwich-like complexes based on "all-metal" (Al 4 2-) aromatic compounds.

J. M. Mercero, Jose M Mercero, Jesus M Ugalde, 2004, Journal of the American Chemical Society.

Small clusters of group-(II-VI) materials: Zn i X i , X=Se,Te, i=1-9

J. M. Matxain, J. M. Mercero, J. Fowler, 2001 .

On the affinity regulation of the metal-ion-dependent adhesion sites in integrins.

Annick Dejaegere, Xabier Lopez, Roland H Stote, 2006, Journal of the American Chemical Society.

Experiment and Theory Clarify: Sc+ Receives One Oxygen Atom from SO2 to Form ScO+, which Proves to be a Catalyst for the Hidden Oxygen‐Exchange with SO2

J. M. Mercero, T. Weiske, Jilai Li, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.