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51

Environment effects on chemical reactivity of heme proteins

Damián A. Scherlis, Marcelo A. Martí, Pablo Ordejón, Darío A. Estrin

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 209 KB

english, 2002

52

An efficient implementation of a QM–MM method in SIESTA

Carlos F. Sanz-Navarro, Rogeli Grima, Alberto García, Edgar A. Bea, Alejandro Soba, José M. Cela, Pablo Ordejón

Journal:

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

Year:

2011

Language:

english

File:

PDF, 470 KB

english, 2011

53

Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

M. S. Craig, M. C. Warren, M. T. Dove, J. D. Gale, D. Sanchez-Portal, P. Ordejon, J. M. Soler, E. Artacho

Journal:

Physics and Chemistry of Minerals

Year:

2004

Language:

english

File:

PDF, 382 KB

english, 2004

54

Modulation of the NOtranseffect in heme proteins: implications for the activation of soluble guanylate cyclase

Marcelo A. Martí, Damián A. Scherlis, Fabio A. Doctorovich, Pablo Ordejón, Darío A. Estrin

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 389 KB

english, 2003

55

Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study

Eduardo Machado, Marcin Kaczmarski, Benoît Braida, Pablo Ordejón, Diwakar Garg, John Norman, Hansong Cheng

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 434 KB

english, 2007

56

Ab initio study of NOx compounds adsorption on SnO2 surface

J.D. Prades, A. Cirera, J.R. Morante, J.M. Pruneda, P. Ordejón

Journal:

Sensors and Actuators B: Chemical

Year:

2007

Language:

english

File:

PDF, 361 KB

english, 2007

57

TranSIESTA: A Spice for Molecular Electronics

KURT STOKBRO, JEREMY TAYLOR, MADS BRANDBYGE, PABLO ORDEJÓN

Journal:

Annals of the New York Academy of Sciences

Year:

2003

Language:

english

File:

PDF, 1.66 MB

english, 2003

58

Metallic bonding and cluster structure

Soler, José, Beltrán, Marcela, Michaelian, Karo, Garzón, Ignacio, Ordejón, Pablo, Sánchez-Portal, Daniel, Artacho, Emilio

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 112 KB

english, 2000

59

Ab initio structural, elastic, and vibrational properties of carbon nanotubes

Sánchez-Portal, Daniel, Artacho, Emilio, Soler, José, Rubio, Angel, Ordejón, Pablo

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 260 KB

english, 1999

60

Stability and Mobility of Mono- and Di-Interstitials in α-Fe

Fu, Chu-Chun, Willaime, F., Ordejón, P.

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 115 KB

english, 2004

61

Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures

Dr. Antonio Cammarata, Prof. Pablo Ordejón, Prof. Antonio Emanuele, Prof. Dario Duca

Journal:

Chemistry – An Asian Journal

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

62

Band bending and quasi-2DEG in the metallized β-SiC(001) surface

R. Rurali, E. Wachowicz, P. Hyldgaard, P. Ordejón

Journal:

physica status solidi (RRL) - Rapid Research Letters

Year:

2008

Language:

english

File:

PDF, 344 KB

english, 2008

63

Structure and thermal stability of gold nanoclusters: The Au38case

Garzón, I.L., Michaelian, K., Beltrán, M.R., Posada-Amarillas, A., Ordejón, P., Artacho, E., Sánchez-Portal, D., Soler, J.M.

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

1999

Language:

english

File:

PDF, 170 KB

english, 1999

64

First stages of the oxidation of the Si-rich 3C–SiC(0 0 1) surface

E. Wachowicz, R. Rurali, P. Ordejón, P. Hyldgaard

Journal:

Computational Materials Science

Year:

2005

Language:

english

File:

PDF, 293 KB

english, 2005

65

Theoretical study of a-SiNxHy alloys

P. Ordejón, Felix Ynduráin

Journal:

Journal of Non-Crystalline Solids

Year:

1991

Language:

english

File:

PDF, 264 KB

english, 1991

66

Surface electronic structure of metastable FeSi(CsCl)(1 1 1)

Javier Junquera, Ruben Weht, Pablo Ordejón

Journal:

Surface Science

Year:

2001

Language:

english

File:

PDF, 196 KB

english, 2001

67

Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds

K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, P. Ordejón

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 423 KB

english, 2003

68

First principles studies of neutral vacancies diffusion in SiC

R. Rurali, E. Hernández, P. Godignon, J. Rebollo, P. Ordejón

Journal:

Computational Materials Science

Year:

2003

Language:

english

File:

PDF, 164 KB

english, 2003

69

Order-N tight-binding methods for electronic-structure and molecular dynamics

Journal:

Computational Materials Science

Year:

1998

Language:

english

File:

PDF, 602 KB

english, 1998

70

Self-consistent density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-Al clusters

Calleja, M., Rey, C., Alemany, M. M. G., Gallego, L. J., Ordejón, P., Sánchez-Portal, D., Artacho, E., Soler, J. M.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 60 KB

english, 1999

71

The SIESTA method; developments and applicability

Artacho, Emilio, Anglada, E, Diéguez, O, Gale, J D, García, A, Junquera, J, Martin, R M, Ordejón, P, Pruneda, J M, Sánchez-Portal, D, Soler, J M

Journal:

Journal of Physics Condensed Matter

Year:

2008

Language:

english

File:

PDF, 258 KB

english, 2008

72

Insulating behavior of an amorphous graphene membrane

Van Tuan, Dinh, Kumar, Avishek, Roche, Stephan, Ortmann, Frank, Thorpe, M. F., Ordejon, Pablo

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 573 KB

english, 2012

73

Carbon nanotubes as substrates for molecular spiropyran-based switches

Malic, E, Setaro, A, Bluemmel, P, Sanz-Navarro, Carlos F, Ordejón, Pablo, Reich, S, Knorr, A

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 396 KB

english, 2012

74

Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

El-Mellouhi, Fedwa, Mousseau, Normand, Ordejón, Pablo

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 339 KB

english, 2004

75

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems

Hübener, H., Pérez-Osorio, M. A., Ordejón, P., Giustino, F.

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2012

Language:

english

File:

PDF, 552 KB

english, 2012

76

Calculation of core level shifts within DFT using pseudopotentials and localized basis sets

García-Gil, S., García, A., Ordejón, P.

Journal:

The European Physical Journal B / Condensed Matter and Complex Systems

Year:

2012

Language:

english

File:

PDF, 248 KB

english, 2012

77

Density-functional method for nonequilibrium electron transport

Brandbyge, Mads, Mozos, José-Luis, Ordejón, Pablo, Taylor, Jeremy, Stokbro, Kurt

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 1.19 MB

english, 2002

78

Fullerene growth and the role of nonclassical isomers

Hernández, E., Ordejón, P., Terrones, H.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 419 KB

english, 2001

79

under high pressure: Direct to indirect crossovers

Manjón, F. J., Errandonea, D., Segura, A., Muñoz, V., Tobías, G., Ordejón, P., Canadell, E.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 206 KB

english, 2001

80

-GaSe: Transport measurements and electronic structure calculations

Errandonea, D., Segura, A., Manjón, F. J., Chevy, A., Machado, E., Tobias, G., Ordejón, P., Canadell, E.

Journal:

Physical Review B

Year:

2005

Language:

english

File:

PDF, 366 KB

english, 2005

81

Ab initio study of silicon-multisubstituted neutral and charged fullerenes

Fu, Chu-Chun, Weissmann, Mariana, Machado, Maider, Ordejón, Pablo

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 627 KB

english, 2001

82

Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms

Diéguez, O., Alemany, M. M. G., Rey, C., Ordejón, Pablo, Gallego, L. J.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 139 KB

english, 2001

83

Simulations of quantum transport in nanoscale systems: application to atomic gold and silver wires

Mozos, José Luis, Ordejón, Pablo, Brandbyge, Mads, Taylor, Jeremy, Stokbro, Kurt

Journal:

Year:

2002

Language:

english

File:

PDF, 203 KB

english, 2002

84

Magnetoresistance and Magnetic Ordering Fingerprints in Hydrogenated Graphene

Soriano, David, Leconte, Nicolas, Ordejón, Pablo, Charlier, Jean-Christophe, Palacios, Juan-Jose, Roche, Stephan

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 866 KB

english, 2011

85

Ab initio calculations of the optical properties of 4-Å-diameter single-walled nanotubes

Machón, M., Reich, S., Thomsen, C., Sánchez-Portal, D., Ordejón, P.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 104 KB

english, 2002

86

Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets

Hübener, Hannes, Pérez-Osorio, Miguel A., Ordejón, Pablo, Giustino, Feliciano

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 268 KB

english, 2012

87

Structural, Dynamical, and Electronic Transport Properties of Modified DNA Duplexes Containing Size-Expanded Nucleobases

Blas, José Ramón, Huertas, Oscar, Tabares, Carolina, Sumpter, Bobby G., Fuentes-Cabrera, Miguel, Orozco, Modesto, Ordejón, Pablo, Luque, F. Javier

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.52 MB

english, 2011

88

-based Fullerites

Burgos, E., Halac, E., Weht, Ruben, Bonadeo, H., Artacho, Emilio, Ordejón, Pablo

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 299 KB

english, 2000

89

Orbital Specific Chirality and Homochiral Self-Assembly of Achiral Molecules Induced by Charge Transfer and Spontaneous Symmetry Breaking

Mugarza, A., Lorente, N., Ordejón, P., Krull, C., Stepanow, S., Bocquet, M.-L., Fraxedas, J., Ceballos, G., Gambardella, P.

Journal:

Physical Review Letters

Year:

2010

Language:

english

File:

PDF, 910 KB

english, 2010

90

Electronic States in a Finite Carbon Nanotube: A One-Dimensional Quantum Box

Rubio, Angel, Sánchez-Portal, Daniel, Artacho, Emilio, Ordejón, Pablo, Soler, José M.

Journal:

Physical Review Letters

Year:

1999

Language:

english

File:

PDF, 477 KB

english, 1999

91

Elastic properties of carbon nanotubes under hydrostatic pressure

Reich, S., Thomsen, C., Ordejón, P.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 162 KB

english, 2002

92

Magnetism-Dependent Transport Phenomena in Hydrogenated Graphene: From Spin-Splitting to Localization Effects

Leconte, Nicolas, Soriano, David, Roche, Stephan, Ordejon, Pablo, Charlier, Jean-Christophe, Palacios, J. J.

Journal:

Year:

2011

Language:

english

File:

PDF, 2.04 MB

english, 2011

93

Phonon eigenvectors of chiral nanotubes

Reich, S., Thomsen, C., Ordejón, P.

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 484 KB

english, 2001

94

Ab initio determination of the phonon deformation potentials of graphene

Thomsen, C., Reich, S., Ordejón, P.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 97 KB

english, 2002

95

Atomic layering at the liquid silicon surface: A first-principles simulation

Fabricius, Gabriel, Artacho, Emilio, Sánchez-Portal, Daniel, Ordejón, Pablo, Drabold, D. A., Soler, José M.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 137 KB

english, 1999

96

-DNA

de Pablo, P. J., Moreno-Herrero, F., Colchero, J., Gómez Herrero, J., Herrero, P., Baró, A. M., Ordejón, Pablo, Soler, José M., Artacho, Emilio

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 491 KB

english, 2000

97

Lowest Energy Structures of Gold Nanoclusters

Garzón, I. L., Michaelian, K., Beltrán, M. R., Posada-Amarillas, A., Ordejón, P., Artacho, E., Sánchez-Portal, D., Soler, J. M.

Journal:

Physical Review Letters

Year:

1998

Language:

english

File:

PDF, 311 KB

english, 1998

98

) studied by scanning tunneling microscopy and first-principles theory

Chinchore, Abhijit V., Wang, Kangkang, Shi, Meng, Mandru, Andrada, Liu, Yinghao, Haider, Muhammad, Smith, Arthur R., Ferrari, Valeria, Barral, Maria Andrea, Ordejón, Pablo

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 6.92 MB

english, 2013

99

Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems

Izquierdo, J., Vega, A., Balbás, L. C., Sánchez-Portal, Daniel, Junquera, Javier, Artacho, Emilio, Soler, Jose M., Ordejón, Pablo

Journal:

Physical Review B

Year:

2000

Language:

english

File:

PDF, 458 KB

english, 2000

100

Ab initio local vibrational modes of light impurities in silicon

Pruneda, J. M., Estreicher, S. K., Junquera, J., Ferrer, J., Ordejón, P.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

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