Ugalde, Jon: search on Z-Library

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1

The effect of TiO 2 surface on the electron injection efficiency in PbS quantum dot solar cells: a first-principles study

Azpiroz, Jon M., Ugalde, Jesus M., Etgar, Lioz, Infante, Ivan, De Angelis, Filippo

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.53 MB

english, 2015

2

Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring

Jose M. Mercero, Jon M. Matxain, Jesus M. Ugalde

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

3

Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring

Jose M. Mercero, Jon M. Matxain, Jesus M. Ugalde

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 125 KB

english, 2004

4

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

Jose M. Mercero, Elena Formoso, Jon M. Matxain, Leif A. Eriksson, Jesus M. Ugalde

Journal:

Chemistry - A European Journal

Year:

2006

Language:

english

File:

PDF, 350 KB

english, 2006

5

Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters

Jon M. Matxain, Elena Formoso, Jose M. Mercero, Mario Piris, Xabier Lopez, Jesus M. Ugalde

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 377 KB

english, 2008

6

Thermally Stable Solids Based on Endohedrally Doped ZnS Clusters

Jon M. Matxain, Mario Piris, Xabier Lopez, Jesus M. Ugalde

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 344 KB

english, 2009

7

Stability and Aromaticity of BiNi Rings and Fullerenes

Jon M. Matxain, Jesus M. Ugalde, M. D. Towler, R. J. Needs

Journal:

Year:

2004

File:

PDF, 54 KB

2004

8

Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring.

Jose M. Mercero, Jon M. Matxain, Jesus M. Ugalde

Journal:

Year:

2004

File:

PDF, 8 KB

2004

9

Clusters of II—VI Materials: CdiXi, X: S, Se, Te, i ≤ 16.

Jon M. Matxain, Jose M. Mercero, Joseph E. Fowler, Jesus M. Ugalde

Journal:

Year:

2005

File:

PDF, 9 KB

2005

10

Structure and Properties of ZnS Nanoclusters

Said Hamad, C. Richard A. Catlow, Eleonora Spano, Jon M. Matxain, Jesus M. Ugalde

Journal:

Year:

2005

File:

PDF, 8 KB

2005

11

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

Jon M. Matxain, Mario Piris, Elena Formoso, Jose M. Mercero, Xabier Lopez, Jesus M. Ugalde

Journal:

Year:

2007

Language:

english

File:

PDF, 123 KB

english, 2007

12

Quantum Chemical Study of the Reaction between Ni+ and H2S

Oier Lakuntza, Dr. Jon M. Matxain, Prof. Dr. Jesus M. Ugalde

Journal:

Year:

2010

Language:

english

File:

PDF, 291 KB

english, 2010

13

Diradicals and Diradicaloids in Natural Orbital Functional Theory

Prof. Dr. Xabier Lopez, Dr. Fernando Ruipérez, Prof. Dr. Mario Piris, Dr. Jon M. Matxain, Prof. Dr. Jesus M. Ugalde

Journal:

Year:

2011

Language:

english

File:

PDF, 253 KB

english, 2011

14

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

Prof. Xabier Lopez, Prof. Mario Piris, Dr. Jon M. Matxain, Dr. Fernando Ruipérez, Prof. Jesus M. Ugalde

Journal:

Year:

2011

Language:

english

File:

PDF, 295 KB

english, 2011

15

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

Jose M. Mercero, Jon I. Mujika, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 292 KB

english, 2003

16

Electronic metastable bound states of Mn22+ and Co22+

Reinaldo Pis Diez, Julio A. Alonso, Jon M. Matxain, Jesus M. Ugalde

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

17

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

Jose M. Mercero, Jon M. Matxain, Elixabete Rezabal, Xabier Lopez, Jesus M. Ugalde

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 225 KB

english, 2004

18

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

Jose M. Mercero, Jon M. Matxain, Xabier Lopez, Joseph E. Fowler, Jesus M. Ugalde

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 324 KB

english, 2002

19

The extended Koopmans’ theorem: Vertical ionization potentials from natural orbital functional theory

Piris, Mario, Matxain, Jon M., Lopez, Xabier, Ugalde, Jesus M.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 368 KB

english, 2012

20

The Nature of Chemical Bonds from PNOF5 Calculations

Dr. Jon M. Matxain, Dr. Mario Piris , Dr. Jon Uranga, Dr. Xabier Lopez, Prof. Dr. Gabriel Merino , Prof. Dr. Jesus M. Ugalde

Journal:

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

21

sp3 Hybrid orbitals and ionization energies of methane from PNOF5

Jon M. Matxain, Mario Piris, Jose M. Mercero, Xabier Lopez, Jesus M. Ugalde

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 213 KB

english, 2012

22

Modeling Surface Passivation of ZnS Quantum Dots

Azpiroz, Jon M., Lopez, Xabier, Ugalde, Jesus M., Infante, Ivan

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1017 KB

english, 2012

23

Heavy periodane

Azpiroz, Jon M., Moreno, Diego, Ramirez-Manzanares, Alonso, Ugalde, Jesus M., Mendez-Rojas, Miguel Angel, Merino, Gabriel

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 270 KB

english, 2013

24

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

Ruiz-Irastorza, Guillermo, Egurbide, Maria-Victoria, Ugalde, Jon, Aguirre, Ciriaco

Journal:

Archives of Internal Medicine

Year:

2004

Language:

english

File:

PDF, 88 KB

english, 2004

25

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

Piris, Mario, Matxain, Jon M., Lopez, Xabier, Ugalde, Jesus M.

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2013

Language:

english

File:

PDF, 563 KB

english, 2013

26

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

Jimenez-Izal, Elisa, Matxain, Jon M., Piris, Mario, Ugalde, Jesus M.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.62 MB

english, 2012

27

Structure and Properties of ZnS Nanoclusters

Hamad, Said, Catlow, C. Richard A., Spanó, Eleonora, Matxain, Jon M., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 478 KB

english, 2005

28

Quantum Chemical Study of the Reactions between Pd + /Pt + and H 2 O/H 2 S

Lakuntza, Oier, Matxain, Jon M., Ruipérez, Fernando, Ugalde, Jesus M., Armentrout, Peter B.

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 510 KB

english, 2013

29

A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)13 nanocluster

Azpiroz, Jon M., Matxain, Jon M., Infante, Ivan, Lopez, Xabier, Ugalde, Jesus M.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.49 MB

english, 2013

30

Structure and Stability of the Endohedrally Doped (X@Cd i S i ) i =4,9,12,15,16 q =0,±1 , X = Na, K, Cl, Br, Nanoclusters

Jimenez-Izal, Elisa, Matxain, Jon M., Piris, Mario, Ugalde, Jesus M.

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.12 MB

english, 2010

31

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

Azpiroz, Jon M., Infante, Ivan, Lopez, Xabier, Ugalde, Jesus M., De Angelis, Filippo

Journal:

Journal of Materials Chemistry

Year:

2012

Language:

english

File:

PDF, 728 KB

english, 2012

32

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

Lopez, Xabier, Ruipérez, Fernando, Piris, Mario, Matxain, Jon M., Matito, Eduard, Ugalde, Jesus M.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 563 KB

english, 2012

33

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

Azpiroz, Jon M., Ugalde, Jesus M., Infante, Ivan

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 3.88 MB

english, 2014

34

Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs

Azpiroz, Jon M., Mosconi, Edoardo, Ugalde, Jesus M., De Angelis, Filippo

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.96 MB

english, 2014

35

Carbo-Cages: A Computational Study

Azpiroz, Jon M., Islas, Rafael, Moreno, Diego, Fernández-Herrera, María A., Pan, Sudip, Chattaraj, Pratim K., Martínez-Guajardo, Gerardo, Ugalde, Jesus M., Merino, Gabriel

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.81 MB

english, 2014

36

CdS nanoclusters doped with divalent atoms

Jimenez-Izal, Elisa, Azpiroz, Jon M., Gupta, Riti, Matxain, Jon M., Ugalde, Jesus M.

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 1.71 MB

english, 2014

37

Electronic Excitation Energies of Zn i O i Clusters

Matxain, Jon M., Mercero, Jose M., Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 216 KB

english, 2003

38

ALUMINIUM IN BIOLOGICAL ENVIRONMENTS: A COMPUTATIONAL APPROACH

Mujika, Jon I, Rezabal, Elixabete, Mercero, Jose M, Ruipérez, Fernando, Costa, Dominique, Ugalde, Jesus M, Lopez, Xabier

Journal:

Computational and Structural Biotechnology Journal

Year:

2014

Language:

english

File:

PDF, 16.46 MB

english, 2014

39

Thermal Stability of Endohedral First-Row Transition-Metal TM@Zn i S i Structures, i = 12, 16

Jimenez-Izal, Elisa, Matxain, Jon M., Piris, Mario, Ugalde, Jesus M.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

40

Stability and Aromaticity of B i N i Rings and Fullerenes

Matxain, Jon M., Ugalde, Jesus M., Towler, M. D., Needs, R. J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 184 KB

english, 2003

41

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

Luque, Noelia B., Mujika, Jon I., Rezabal, Elixabete, Ugalde, Jesus M., Lopez, Xabier

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.23 MB

english, 2014

42

Endohedral (X@Zn i S i ) i =4-16 0,± Nanoclusters, X = Li, Na, K, Cl, Br

Matxain, Jon M., Eriksson, Leif A., Formoso, Elena, Piris, Mario, Ugalde, Jesus M.

Journal:

The Journal of Physical Chemistry C

Year:

2007

Language:

english

File:

PDF, 179 KB

english, 2007

43

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

Matxain, Jon M., Mercero, Jose M., Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 170 KB

english, 2004

44

Quantum Dot Photoactivation of Pt(IV) Anticancer Agents: Evidence of an Electron Transfer Mechanism Driven by Electronic Coupling

Infante, Ivan, Azpiroz, Jon M., Blanco, Nina Gomez, Ruggiero, Emmanuel, Ugalde, Jesus M., Mareque-Rivas, Juan C., Salassa, Luca

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 3.53 MB

english, 2014

45

Clusters of Group II−VI Materials: Cd i O i ( i ≤ 15)

Matxain, Jon M., Mercero, Jose M., Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 277 KB

english, 2003

46

Doped Aluminum Cluster Anions: Size Matters

Jimenez-Izal, Elisa, Moreno, Diego, Mercero, Jose M., Matxain, Jon M., Audiffred, Martha, Merino, Gabriel, Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.60 MB

english, 2014

47

Sandwich Complexes of the Metalloaromatic η 3 -Al 3 R 3 Ligand

Mercero, Jose M., Piris, Mario, Matxain, Jon M., Lopez, Xabier, Ugalde, Jesus M.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 565 KB

english, 2009

48

Discordant results on the FeO + + H 2 reaction reconciled by quantum Monte Carlo theory

Matxain, Jon M., Mercero, Jose M., Irigoras, Arantxa, Ugalde *, Jesus M.

Journal:

Molecular Physics

Year:

2004

Language:

english

File:

PDF, 476 KB

english, 2004

49

Small clusters of II-VI materials:

Matxain, Jon M., Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Physical Review A

Year:

2000

Language:

english

File:

PDF, 399 KB

english, 2000

50

clusters

Matxain, Jon M., Irigoras, Arantxa, Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Physical Review A

Year:

2000

Language:

english

File:

PDF, 65 KB

english, 2000