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51

Second International Theoretical Biophysics Symposium, Örebro University, Sweden, June 28–July 1, 2005

Leif A. Eriksson, Nino Russo, Jesus M. Ugalde

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 45 KB

english, 2007

52

Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer

Mario Piris, Xabier Lopez, Jesus M. Ugalde

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 91 KB

english, 2008

53

Introduction : Theoretical Biophysics Symposium, Cetraro, Italy, June 16–20, 2007

Nino Russo, Maria J. Ramos, Jesus M. Ugalde, Leif A. Eriksson

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 38 KB

english, 2008

54

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

55

The evaluation of electronic extracule and intracule densities and related probability functions in terms of Gaussian basis functions

Jesus M. Ugalde, C. Sarasola, L. Domínguez, Russell J. Bovd

Journal:

Journal of Mathematical Chemistry

Year:

1991

Language:

english

File:

PDF, 515 KB

english, 1991

56

Isolation ofMycoplasma hominisin critically ill patients with pulmonary infections: clinical and microbiological analysis in an intensive care unit

Celia García, Estibaliz Ugalde, Idoia Monteagudo, Ana Saez, Jesús Agüero, Luis Martinez-Martinez, Eduardo Miñambres

Journal:

Intensive Care Medicine

Year:

2007

Language:

english

File:

PDF, 84 KB

english, 2007

57

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

Elmer G. Valderrama, Jesus M. Ugalde

Journal:

Journal of Mathematical Chemistry

Year:

2005

Language:

english

File:

PDF, 183 KB

english, 2005

58

Conformations and charges distributions in 1,2-dinitrosoethylene and furoxan: 2.-ab initio electrostatic potentials and relative bond strengths

Enrique Sedano, Cecilia Sarasola, Jesus M. Ugalde

Journal:

Year:

1989

Language:

english

File:

PDF, 562 KB

english, 1989

59

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

60

Unexpected trends in halogen-bond based noncovalent adducts

Huber, Stefan M., Jimenez-Izal, Elisa, Ugalde, Jesus M., Infante, Ivan

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 305 KB

english, 2012

61

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

62

Electron-pair density decomposition for core–valence separable systems

Jian Wang, Yu Wang, Jesus M. Ugalde

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 358 KB

english, 2012

63

An ab initio SCF-MO study of the decomposition reaction of nitrosoethylene to formaldehyde and hydrogen cyanide

Jesus M. Ugalde

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 495 KB

english, 1992

64

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

Abril Carolina Castro, Martha Audiffred, Jose M. Mercero, Jesus M. Ugalde, Miguel A. Méndez-Rojas, Gabriel Merino

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 540 KB

english, 2012

65

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

66

Properties of some weakly bound complexes obtained with various density functionals

América García, Elso M. Cruz, Cecilia Sarasola, Jesus M. Ugalde

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 531 KB

english, 1997

67

Electron-pair density relaxation holes

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

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 664 KB

english, 2008

68

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

69

Epilepsy surgery in children with developmental tumours

Marta García-Fernández, Concepción Fournier-Del Castillo, Arturo Ugalde-Canitrot, Ángeles Pérez-Jiménez, Juan Álvarez-Linera, Inmaculada De Prada-Vicente, Jesús Suárez-Rodríguez, Jordi Bernabeu-Verdú,

Journal:

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

70

A semiempirical theoretical study on the formation of .beta.-lactams from ketenes and imines

Cossio, Fernando P., Ugalde, Jesus M., Lopez, Xabier, Lecea, Begona, Palomo, Claudio

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 2.10 MB

english, 1993

71

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

72

Chiral Control in the Staudinger Reaction between Ketenes and Imines. A Theoretical SCF-MO Study on Asymmetric Torquoselectivity

Cossio, Fernando P., Arrieta, Ana, Lecea, Begona, Ugalde, Jesus M.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 3.67 MB

english, 1994

73

The Ferrocene−Lithium Cation Complex in the Gas Phase

Irigoras, Arantxa, Mercero, Jose M., Silanes, Iñaki, Ugalde, Jesus M.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

74

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

Geethalakshmi, K. R., Ruipérez, Fernando, Knecht, Stefan, Ugalde, Jesus M., Morse, Michael D., Infante, Ivan

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.74 MB

english, 2012

75

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

Castro, Abril C., Martínez-Guajardo, Gerardo, Johnson, Thomas, Ugalde, Jesus M., Wu, Yan-bo, Mercero, José M., Heine, Thomas, Donald, Kelling J., Merino, Gabriel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.56 MB

english, 2012

76

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

Ruipérez, Fernando, Merino, Gabriel, Ugalde, Jesus M., Infante, Ivan

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

77

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

78

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

Martínez-Guajardo, Gerardo, Sergeeva, Alina P., Boldyrev, Alexander I., Heine, Thomas, Ugalde, Jesus M., Merino, Gabriel

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

79

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

Grabowski, Sławomir J., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 207 KB

english, 2010

80

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

81

On the directionality of halogen bonding

Huber, Stefan M., Scanlon, Joseph D., Jimenez-Izal, Elisa, Ugalde, Jesus M., Infante, Ivan

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 949 KB

english, 2013

82

A Versatile Methodology for the Controlled Synthesis of Photoluminescent High-Boron-Content Dendrimers

González-Campo, Arántzazu, Ferrer-Ugalde, Albert, Viñas, Clara, Teixidor, Francesc, Sillanpää, Reijo, Rodríguez-Romero, Jesús, Santillan, Rosa, Farfán, Norberto, Núñez, Rosario

Journal:

Chemistry - A European Journal

Year:

2013

Language:

english

File:

PDF, 1.41 MB

english, 2013

83

Solvent and Substituent Effects in the Periselectivity of the Staudinger Reaction between Ketenes and α,β-Unsaturated Imines. A Theoretical and Experimental Study

Lecea, Begoña, Arrastia, Iosune, Arrieta, Ana, Roa, Guillermo, Lopez, Xabier, Arriortua, M. Isabel, Ugalde, Jesus M., Cossío, Fernando P.

Journal:

Journal of Organic Chemistry

Year:

1996

Language:

english

File:

PDF, 422 KB

english, 1996

84

Designing 3-D Molecular Stars

Tiznado, William, Perez-Peralta, Nancy, Islas, Rafael, Toro-Labbe, Alejandro, Ugalde, Jesus M., Merino, Gabriel

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 412 KB

english, 2009

85

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

86

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

87

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

88

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

89

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

90

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

91

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

Lecea, Begona, Arrieta, Ana, Roa, Guillermo, Ugalde, Jesus M., Cossio, Fernando P.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 3.10 MB

english, 1994

92

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

93

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

94

Perspective on natural orbital functional theory

Piris, Mario, Ugalde, Jesus M.

Journal:

International Journal of Quantum Chemistry

Year:

2014

Language:

english

File:

PDF, 311 KB

english, 2014

95

Utilidad del control de la presión intraabdominal en el tratamiento de las eventraciones gigantes

González-Uriarte, Javier, Murillo, Jesús, José Michelena, M., Juan Orozco, M., Romo, Enrique, Ugalde, Marta

Journal:

Cirugía Española

Year:

2002

Language:

spanish

File:

PDF, 33 KB

spanish, 2002

96

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

97

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

Fowler, Joseph E., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 236 KB

english, 2000

98

Ab-Initio Studies of Alternant X 2 Y 2 Rings (X = N, P, As, and Sb and Y = O, S, Se, and Te). Planar versus Butterfly Structures

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

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 202 KB

english, 1997

99

New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

Feixas, Ferran, Solà, Miquel, Barroso, Juan M., Ugalde, Jesus M., Matito, Eduard

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 4.84 MB

english, 2014

100

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

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