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1

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

Koval, Peter, Barbry, Marc, Sánchez-Portal, Daniel

Journal:

Computer Physics Communications

Year:

2018

Language:

english

File:

PDF, 1.10 MB

english, 2018

2

The SIESTA method for ab initio order-N materials simulation

Artacho, Emilio, Gale, Julian D, Soler, José M, García, Alberto, Junquera, Javier, Ordejón, Pablo, Sánchez-Portal, Daniel

Journal:

Journal of Physics Condensed Matter

Year:

2002

Language:

english

File:

PDF, 365 KB

english, 2002

3

Numerical atomic orbitals for linear-scaling calculations

Junquera, Javier, Paz, Óscar, Sánchez-Portal, Daniel, Artacho, Emilio

Journal:

Physical Review B

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

4

Electrons in dry DNA from density functional calculations

ARTACHO, EMILIO, MACHADO, MAIDER, SÁNCHEZ-PORTAL, DANIEL, ORDEJÓN, PABLO, SOLER, JOSÉ M.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1.02 MB

english, 2003

5

Surveying Molecular Vibrations during the Formation of Metal−Molecule Nanocontacts

Vitali, Lucia, Ohmann, Robin, Kern, Klaus, Garcia-Lekue, Aran, Frederiksen, Thomas, Sanchez-Portal, Daniel, Arnau, Andres

Journal:

Year:

2010

Language:

english

File:

PDF, 2.15 MB

english, 2010

6

Nanocontacts: Probing Electronic Structure under Extreme Uniaxial Strains

Sánchez-Portal, Daniel, Untiedt, Carlos, Soler, José M., Sáenz, Juan J., Agraït, Nicolás

Journal:

Physical Review Letters

Year:

1997

Language:

english

File:

PDF, 112 KB

english, 1997

7

Electronic Structure Under Extreme Uniaxial Strains: Conductance in Metallic Nanocontacts.

Sánchez-Portal, Daniel, Untiedt, Carlos, Soler, José M., Sáenz, Juan J., Agraït, Nicolas

Journal:

MRS Proceedings

Year:

1997

Language:

english

File:

PDF, 430 KB

english, 1997

8

A tunable electronic beam splitter realized with crossed graphene nanoribbons

Brandimarte, Pedro, Engelund, Mads, Papior, Nick, Garcia-Lekue, Aran, Frederiksen, Thomas, Sánchez-Portal, Daniel

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 11.46 MB

english, 2017

9

Building a 22-ring nanographene by combining in-solution and on-surface synthesis

Zuzak, Rafal, Castro, Jesus, Brandimarte, Pedro, Engelund, Mads, Cobas, Agustin, Piatkowski, Piotr, Kolmer, Marek, Pérez, Dolores, Guitian, Enrique, Szymonski, Marek, Sánchez-Portal, Daniel, Godlewski

Journal:

Chemical Communications

Year:

2018

Language:

english

File:

PDF, 1.15 MB

english, 2018

10

San Sebastian, a City of (Nano)Science and Technology

Aizpurua, Javier, Asua, José M., Muiño, Ricardo Díez, Grande, Hans J., Liz-Marzán, Luis M., Pitarke, José M., Sánchez-Portal, Daniel

Journal:

Year:

2019

Language:

english

File:

PDF, 2.34 MB

english, 2019

11

Density-functional method for very large systems with LCAO basis sets

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

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 181 KB

english, 1997

12

Ab initio Predictions of Ferroelectric Ternary Fluorides with the LiNbO3 Structure.

Frederik Claeyssens, Josep M. Oliva, Daniel Sanchez-Portal, Neil L. Allan

Journal:

Year:

2003

File:

PDF, 71 KB

2003

13

Projection of plane-wave calculations into atomic orbitals

Daniel Sanchez-Portal, Emilio Artacho, Jose M Soler

Journal:

Solid State Communications

Year:

1995

Language:

english

File:

PDF, 574 KB

english, 1995

14

Slab calculations and Green’s function recursive methods combined to study the electronic structure of surfaces: application to Cu(1 1 1)–(4 × 4)-Na

Daniel Sánchez-Portal

Journal:

Progress in Surface Science

Year:

2007

Language:

english

File:

PDF, 812 KB

english, 2007

15

Ab initio study of the double row model of the Si(5 5 3)–Au reconstruction

Sampsa Riikonen, Daniel Sánchez-Portal

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 376 KB

english, 2006

16

Quantum mechanics calculations on the diastereomeric salts of cyclic phosphoric acids with ephedrine

G. Schaftenaar, G.A. de Wijs, Daniel Sánchez-Portal, Elias Vlieg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 486 KB

english, 2005

17

First principles study of the Si(5 5 7)–Au surface

Daniel Sánchez-Portal, Richard M. Martin

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 294 KB

english, 2003

18

Atomic-scale engineering of electrodes for single-molecule contacts

Schull, Guillaume, Frederiksen, Thomas, Arnau, Andrés, Sánchez-Portal, Daniel, Berndt, Richard

Journal:

Nature Nanotechnology

Year:

2010

Language:

english

File:

PDF, 1.35 MB

english, 2010

19

Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage

Correa, Alfredo A., Kohanoff, Jorge, Artacho, Emilio, Sánchez-Portal, Daniel, Caro, Alfredo

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 274 KB

english, 2012

20

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

21

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

22

First principles study of the adsorption of C60 on Si(1 1 1)

Daniel Sánchez-Portal, Emilio Artacho, José I Pascual, Julio Gómez-Herrero, Richard M Martin, José M Soler

Journal:

Surface Science

Year:

2001

Language:

english

File:

PDF, 192 KB

english, 2001

23

Zigzag equilibrium structure in monatomic wires

Daniel Sánchez-Portal, Emilio Artacho, Javier Junquera, Alberto Garcı́a, José M. Soler

Journal:

Surface Science

Year:

2001

Language:

english

File:

PDF, 145 KB

english, 2001

24

Dynamic screening of a localized hole during photoemission from a metal cluster

Natalia E Koval, Daniel Sánchez-Portal, Andrey G Borisov, Ricardo Díez Muiño

Journal:

Nanoscale Research Letters

Year:

2012

Language:

english

File:

PDF, 469 KB

english, 2012

25

Electronic potential of a chemisorption interface

Zhao, Jin, Pontius, Niko, Winkelmann, Aimo, Sametoglu, Vahit, Kubo, Atsushi, Borisov, Andrei G., Sánchez-Portal, Daniel, Silkin, V. M., Chulkov, Eugene V., Echenique, Pedro M., Petek, Hrvoje

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 700 KB

english, 2008

26

Systematic investigation of the structure of the Si(553)-Au surface from first principles

Riikonen, Sampsa, Sánchez-Portal, Daniel

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 1.16 MB

english, 2008

27

Interface Dipole Effects as a Function of Molecular Tilt: Mechanical Gating of Electron Tunneling through Self-Assembled Monolayers?

Foti, Giuseppe, Sánchez-Portal, Daniel, Arnau, Andrés, Frederiksen, Thomas

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.86 MB

english, 2013

28

SAM-like arrangement of thiolated graphene nanoribbons: decoupling the edge state from the metal substrate

Cabrera-Sanfelix, Pepa, Arnau, Andrés, Sánchez-Portal, Daniel

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 4.47 MB

english, 2013

29

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

30

on Ru(0001)

Sánchez-Portal, Daniel, Menzel, Dietrich, Echenique, Pedro M.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 5.25 MB

english, 2007

31

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

32

Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)

Wierzbowska, Małgorzata, Sánchez-Portal, Daniel, Sanvito, Stefano

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 420 KB

english, 2004

33

Dynamic screening and energy loss of antiprotons colliding with excited Al clusters

Koval, Natalia E., Sánchez-Portal, Daniel, Borisov, Andrey G., Díez Muiño, Ricardo

Journal:

Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms

Year:

2013

Language:

english

File:

PDF, 663 KB

english, 2013

34

Parathyroid hormone-related protein (107-111) improves the bone regeneration potential of gelatin–glutaraldehyde biopolymer-coated hydroxyapatite

Lozano, Daniel, Sánchez-Salcedo, Sandra, Portal-Núñez, Sergio, Vila, Mercedes, López-Herradón, Ana, Ardura, Juan Antonio, Mulero, Francisca, Gómez-Barrena, Enrique, Vallet-Regí, María, Esbrit, Pedro

Journal:

Acta Biomaterialia

Year:

2014

Language:

english

File:

PDF, 2.34 MB

english, 2014

35

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

36

Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals

Tsolakidis, Argyrios, Sánchez-Portal, Daniel, Martin, Richard M.

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

37

Tunable Molecular Plasmons in Polycyclic Aromatic Hydrocarbons

Manjavacas, Alejandro, Marchesin, Federico, Thongrattanasiri, Sukosin, Koval, Peter, Nordlander, Peter, Sánchez-Portal, Daniel, García de Abajo, F. Javier

Journal:

Year:

2013

Language:

english

File:

PDF, 2.55 MB

english, 2013

38

Adsorption of Water on O(2 × 2)/Ru(0001): Thermal Stability and Inhibition of Dissociation

Mugarza, Aitor, Shimizu, Tomoko K., Cabrera-Sanfelix, Pepa, Sánchez-Portal, Daniel, Arnau, Andres, Salmeron, Miquel

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 775 KB

english, 2008

39

Water Adsorption and Diffusion on NaCl(100)

Cabrera-Sanfelix, Pepa, Arnau, Andres, Darling, George R., Sanchez-Portal, Daniel

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 189 KB

english, 2006

40

Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles

Fratesi, Guido, Motta, Carlo, Trioni, Mario Italo, Brivio, Gian Paolo, Sánchez-Portal, Daniel

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.03 MB

english, 2014

41

Orthogonal Interactions of CO Molecules on a One-Dimensional Substrate

Feng, Min, Cabrera-Sanfelix, Pepa, Lin, Chungwei, Arnau, Andres, Sánchez-Portal, Daniel, Zhao, Jin, Echenique, Pedro M., Petek, Hrvoje

Journal:

Year:

2011

Language:

english

File:

PDF, 3.05 MB

english, 2011

42

Interplay between theory and experiment in solid state inorganic chemistry

Canadell, Enric, Ordejón, Pablo, Artacho, Emilio, Sánchez-Portal, Daniel, García, Alberto, Soler, José M.

Journal:

Journal of Materials Chemistry

Year:

2001

Language:

english

File:

PDF, 279 KB

english, 2001

43

First-principles investigation of electron-induced cross-linking of aromatic self-assembled monolayers on Au(111)

Cabrera-Sanfelix, Pepa, Arnau, Andrés, Sánchez-Portal, Daniel

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.71 MB

english, 2010

44

Prediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations

Mattson, William D., Sanchez-Portal, Daniel, Chiesa, Simone, Martin, Richard M.

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 234 KB

english, 2004

45

Surface”

Pascual, J. I., Gómez-Herrero, J., Baró, A. M., Sánchez-Portal, Daniel, Artacho, Emilio, Ordejón, Pablo, Soler, José M.

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 480 KB

english, 2000

46

Characterization of single-molecule pentanedithiol junctions by inelastic electron tunneling spectroscopy and first-principles calculations

Arroyo, Carlos R., Frederiksen, Thomas, Rubio-Bollinger, Gabino, Vélez, Marisela, Arnau, Andrés, Sánchez-Portal, Daniel, Agraït, Nicolás

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 441 KB

english, 2010

47

Decisive role of the energetics of dissociation products in the adsorption of water on O/Ru(0001)

Cabrera-Sanfelix, Pepa, Arnau, Andrés, Mugarza, Aitor, Shimizu, Tomoko K., Salmeron, Miquel, Sánchez-Portal, Daniel

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

48

: STM experiments and first-principles calculations

Cabrera-Sanfelix, Pepa, Sánchez-Portal, Daniel, Mugarza, Aitor, Shimizu, Tomoko K., Salmeron, Miquel, Arnau, Andrés

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 683 KB

english, 2007

49

Bonding and diffusion of Ba on a Si(001) reconstructed surface

Wang, Jun, Hallmark, J. A., Marshall, D. S., Ooms, W. J., Ordejón, Pablo, Junquera, Javier, Sánchez-Portal, Daniel, Artacho, Emilio, Soler, José M.

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 193 KB

english, 1999

50

Erratum: Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage [Phys. Rev. Lett. 108 , 213201 (2012)]

Correa, Alfredo A., Kohanoff, Jorge, Artacho, Emilio, Sanchez-Portal, Daniel, Caro, Alfredo

Journal:

Physical Review Letters

Year:

2012

Language:

english

File:

PDF, 24 KB

english, 2012

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