2024

1. Topologically protected photovoltaics in Bi nanoribbons
   AJ Uría-Álvarez, JJ Palacios
   arXiv preprint arXiv:2401.07970 (2024).
2. TightBinder: A Python package for semi-empirical tight-binding models of crystalline and disordered solids
   AJ Uría-Álvarez, JJ Palacios
   Journal of Open Source Software 9 (94), 5810 (2024).
3. Efficient computation of optical excitations in two-dimensional materials with the Xatu code
   AJ Uría-Álvarez, JJ Esteve-Paredes, MA García-Blázquez, JJ Palacios
   Computer Physics Communications 295, 109001 3 (2024).

2023

1. Shift Current with Gaussian Basis Sets and General Prescription for Maximally Symmetric Summations in the Irreducible Brillouin Zone
   MA García-Blázquez, JJ Esteve-Paredes, AJ Uría-Álvarez, JJ Palacios
   Journal of Chemical Theory and Computation 19 (24), 9416-9434 (2023).
2. Unlocking the Potential of Nanoribbon-Based Sb2S3/Sb2Se3 van-der-Waals Heterostructure for Solar Energy-Conversion and Optoelectronics Applications
   VG Garcia, NN Batista, DA Aldave, RB Capaz, JJ Palacios, MG Menezes, …
   ACS Applied Materials & Interfaces 15 (47), 54786-54796 (2023).
3. Nonequilibrium magneto-conductance as a manifestation of spin filtering in chiral nanojunctions
   MA García-Blázquez, W Dednam, JJ Palacios
   The Journal of Physical Chemistry Letters 14 (35), 7931-7939 (2023).
4. Low resistance electrical contacts to few-layered MoS2 by local pressurization
   Y Manzanares-Negro, J Quan, M Rassekh, M Moaied, X Li, P Ares, …
   2D Materials 10 (2), 021003 (2023).
5. Chiral Single‐Molecule Potentiometers Based on Stapled ortho‐Oligo (phenylene) ethynylenes
   A Ortuño, P Reine, L Alvarez de Cienfuegos, IR Marquez, W Dednam, …
   Angewandte Chemie 135, e202218 (2023).
6. A comprehensive study of the velocity, momentum and position matrix elements for Bloch states: Application to a local orbital basis
   JJ Esteve-Paredes, JJ Palacios
   SciPost Physics Core 6 (1), 002 (2023).
7. A group-theoretic approach to the origin of chirality-induced spin selectivity in non-magnetic molecular junctions
   W Dednam, MA García-Blázquez, LA Zotti, EB Lombardi, C Sabater, …
   ACS Nano 17, 6452−6465 (2023).

2022

1. Theoretical Approach for Electron Dynamics and Ultrafast Spectroscopy (EDUS)
   G Cistaro, M Malakhov, JJ Esteve-Paredes, AJ Uría-Álvarez, REF Silva, …
   Journal of Chemical Theory and Computation 19 (1), 333-348 (2022).
2. Deep learning for disordered topological insulators through their entanglement spectrum
   AJ Uría-Álvarez, D Molpeceres-Mingo, JJ Palacios
   Physical Review B 105 (15), 155128 (2022).
3. Constrained DFT for molecular junctions
   LA Zotti, W Dednam, EB Lombardi, JJ Palacios
   Nanomaterials 12 (7), 1234 (2022).
4. Dynamic bonding influenced by the proximity of adatoms to one-atom high step edges
   W Dednam, S Tewari, EB Lombardi, JJ Palacios, JM van Ruitenbeek, …
   Physical Review B 106 (12), 125418 (2022).

2021

1. Charge-spin interconversion in graphene-based systems from density functional theory
   M Rassekh, H Santos, A Latgé, L Chico, SF Shayesteh, JJ Palacios
   Physical Review B 104 (23), 235429 (2021).
2. Multi-scale modeling of 2D GaSe FETs with strained channels
   A Toral-Lopez, H Santos, EG Marin, FG Ruiz, JJ Palacios, A Godoy
   Nanotechnology 33 (10), 105201 (2021).
3. Few-layer antimonene electrical properties
   P Ares, S Pakdel, I Palacio, WS Paz, M Rassekh, …
   Applied Materials Today 24, 101132 (2021).
4. Franckeite as an exfoliable naturally occurring topological insulator
   WS Paz, MG Menezes, NN Batista, G Sanchez-Santolino, M Velicky, …
   Nano Letters 21 (18), 7781-7788 (2021).
5. Emergence of Topological Edge States in Oxidized α-In2Se3 Nanosheets: Implications for Field-Effect Transistors
   EF Procopio, N N Batista, FA L de Souza, WS Paz, JJ Palacios, …
   ACS Applied Nano Materials 4 (8), 8154-8161 (2021).
6. Exfoliation of Alpha‐Germanium: A Covalent Diamond‐Like Structure
   C Gibaja, D Rodríguez‐San‐Miguel, WS Paz, I Torres, E Salagre, …
   Advanced Materials 33 (10), 2006826 (2021).

2020

1. Refined electron-spin transport model for single-element ferromagnetic systems: Application to nickel nanocontacts
   W Dednam, C Sabater, O Tal, JJ Palacios, AE Botha, MJ Caturla
   Physical Review B 102 (24), 245415 (2020).
2. Revealing the geometry and conductance of double-stranded atomic chains of gold
   C Sabater, JJ Palacios, MJ Caturla, C Untiedt
   The Journal of Physical Chemistry C 124 (49), 26596-26602 (2020).
3. Remarkably enhanced Curie temperature in monolayer CrI3 by hydrogen and oxygen adsorption: A first-principles calculations
   M Rassekh, J He, SF Shayesteh, JJ Palacios
   Computational Materials Science 183, 109820 (2020).
4. Room-temperature quantum spin Hall phase in laser-patterned few-layer 1T′- MoS2
   N Katsuragawa, M Nishizawa, T Nakamura, T Inoue, S Pakdel, …
   Communications Materials 1 (1), 51 (2020).
5. Quantum transport in oxidized Ni nanocontacts under mechanical strain
   Z Razavifar, A Saffarzadeh, JJ Palacios
   Physical Review B 101 (23), 235442 (2020).
6. Directional bonding explains the high conductance of atomic contacts in bcc metals
   W Dednam, C Sabater, MR Calvo, C Untiedt, JJ Palacios, AE Botha, …
   Physical Review B 101 (16), 165417 (2020).
7. Functionalization of a few-layer antimonene with oligonucleotides for DNA sensing
   T Garcia-Mendiola, C Gutierrez-Sanchez, C Gibaja, I Torres, …
   ACS Applied Nano Materials 3 (4), 3625-3633 (2020).
8. Consistency between ARPES and STM measurements on
   CE Matt, H Pirie, A Soumyanarayanan, Y He, MM Yee, P Chen, Y Liu, …
   Physical Review B 101 (8), 085142 (2020).
9. Surface-dominated conductivity of few-layered antimonene
   S Pakdel, JJ Palacios
   2D Materials 7 (2), 021001 (2020).
10. Rational design of an unusual 2D-MOF based on Cu (I) and 4-hydroxypyrimidine-5-carbonitrile as linker with conductive capabilities: a theoretical approach based on high …
    AA Garcia-Valdivia, FJ Romero, J Cepeda, DP Morales, N Casati, …
    Chemical Communications 56 (66), 9473-9476 (2020).

2019

1. Laser-Beam-Patterned Topological Insulating States on Thin Semiconducting MoS 2
   H Mine, A Kobayashi, T Nakamura, T Inoue, S Pakdel, D Marian, …
   Physical Review Letters 123 (14), 146803 (2019).
2. Dynamically tuned non-classical light emission from atomic defects in hexagonal boron nitride
   S Lazić, A Espinha, S Pinilla Yanguas, C Gibaja, F Zamora, P Ares, …
   Communications physics 2 (1), 113 (2019).
3. Long-range vortex transfer in superconducting nanowires
   R Córdoba, P Orús, ŽL Jelić, J Sesé, MR Ibarra, I Guillamón, S Vieira, …
   Scientific reports 9 (1), 12386 (2019).
4. Quenching of exciton recombination in strained two-dimensional monochalcogenides
   JJ Esteve-Paredes, S Pakdel, JJ Palacios
   Physical Review Letters 123 (7), 077402 (2019).
5. Strong modulation of optical properties in rippled 2D GaSe via strain engineering
   D Maeso, S Pakdel, H Santos, N Agraït, JJ Palacios, E Prada, …
   Nanotechnology 30 (24), 24LT01 (2019).
6. Hydrogen physisorption channel on graphene: a highway for atomic H diffusion
   H González-Herrero, E Cortés-del Río, P Mallet, JY Veuillen, JJ Palacios, …
   2D Materials 6 (2), 021004 (2019).
7. Liquid phase exfoliation of antimonene: systematic optimization, characterization and electrocatalytic properties
   C Gibaja, M Assebban, I Torres, M Fickert, R Sanchis-Gual, I Brotons, …Journal of Materials Chemistry A 7 (39), 22475-22486 (2019).

2018

1. Observation of a well-defined hybridization gap and in-gap states on the (001) surface
   Z Sun, A Maldonado, WS Paz, DS Inosov, AP Schnyder, JJ Palacios, …
   Physical Review B 97 (23), 235107 (2018).
2. High electrical conductivity of single metal–organic chains
   P Ares, P Amo‐Ochoa, JM Soler, JJ Palacios, J Gómez‐Herrero, …
   Advanced Materials 30 (21), 1705645 (2018).
3. An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi
   S Pakdel, M Pourfath, JJ Palacios
   Beilstein journal of nanotechnology 9 (1), 1015-1023 (2018).
4. 2D van der Waals heterostructures for near-infrared photodetection
   AJ Molina-Mendoza, E Giovanelli, WS Paz, MA Nino, JO Island, …
   Proceedings of 20th International Winterschool on New Developments in Solid … (2018).
5. Recent progress on antimonene: a new bidimensional material
   P Ares, JJ Palacios, G Abellán, J Gómez‐Herrero, F Zamora
   Advanced Materials 30 (2), 1703771 (2018).

Franckeite: a naturally occurring van der Waals heterostructure
AJ Molina-Mendoza, E Giovanelli, WS Paz, MA Niño, JO Island, …
Nature Communications 8, 14409 115 2017

High Current Density Electrical Breakdown of TiS3 Nanoribbon‐Based Field‐Effect Transistors
AJ Molina‐Mendoza, JO Island, WS Paz, JM Clamagirand, JR Ares, …
Advanced Functional Materials, 16056471 57 2017

Strain engineering of Schottky barriers in single-and few-layer MoS2 vertical devices
J Quereda, JJ Palacios, N Agräit, A Castellanos-Gomez, …
2D Materials 4 (2), 021006 61 2017

Graphene flakes obtained by local electro-exfoliation of graphite with a STM tip
C Rubio-Verdú, G Sáenz-Arce, J Martinez-Asencio, DC Milan, M Moaied, …
Physical Chemistry Chemical Physics 19 (11), 8061-8068 15 2017

Electronic Transport in Gadolinium Atomic-Size Contacts
B Olivera, C Salgado, JL Lado, A Karimi, V Henkel, E Scheer, …
Physical Review B 95, 075409 4 2017

A theoretical study of the electrical contact between metallic and semiconducting phases in monolayer MoS2
WS Paz, JJ Palacios
2D Materials 4 (1), 015014 31 2016

Plasticity of single-atom Pb junctions
M Müller, C Salgado, N Néel, JJ Palacios, J Kröger
Physical Review B 93 (23), 235402 16 2016

Atomic-scale control of graphene magnetism by using hydrogen atoms
H González-Herrero, JM Gómez-Rodríguez, P Mallet, M Moaied, …
Science 352 (6284), 437-441 627 2016

Dynamic bonding of metallic nanocontacts: Insights from experiments and atomistic simulations
MA Fernández, C Sabater, W Dednam, JJ Palacios, MR Calvo, C Untiedt, …
Physical Review B 93 (8), 085437 21 2016

Integration of graphene into nanoelectronic devices: Insights from atomistic simulations
M García-Mota, DJ Oroya, E Artacho, X Cartoixà, JJ Palacios
Advanced Materials-TechConnect Briefs 2016 1, 53-56 2016

Simulating cyclic loading of atomic-sized gold tips on gold surfaces via classical molecular dynamics and density functional theory transport calculations
W Dednam, C Sabater, MA Fernandez, C Untiedt, JJ Palacios, MJ Caturla
Proceedings of the 60th annual conference of the South African Institute of … 3 2016

Effective-mass theory for the anisotropic exciton in two-dimensional crystals: Application to phosphorene
E Prada, JV Alvarez, KL Narasimha-Acharya, FJ Bailen, JJ Palacios
Physical Review B 91 (24), 245421 61 2015

Resonant transport and electrostatic effects in single-molecule electrical junctions
C Brooke, A Vezzoli, SJ Higgins, LA Zotti, JJ Palacios, RJ Nichols
Physical Review B 91 (19), 195438 32 2015

Theoretical study of the dynamics of atomic hydrogen adsorbed on graphene multilayers
M Moaied, JA Moreno, MJ Caturla, F Ynduráin, JJ Palacios
Physical Review B 91, 155419 28 2015

Substrate-Induced Stabilization and Reconstruction of Zigzag Edges in Graphene Nanoislands on Ni (111)
A Garcia-Lekue, M Olle Soronellas, D Sanchez-Portal, JJ Palacios, …
The Journal of Physical Chemistry C 26 2015

Modeling contact formation between atomic-sized gold tips via molecular dynamics
W Dednam, C Sabater, MA Fernandez, C Untiedt, JJ Palacios, MJ Caturla
Journal of physics: Conference series 574 (1), 012045 12 2015

Electrically Switchable Magnetic Molecules: Inducing a Magnetic Coupling by Means of an External Electric Field in a Mixed‐Valence Polyoxovanadate Cluster
S Cardona‐Serra, JM Clemente‐Juan, E Coronado, A Gaita‐Ariño, …

Chemistry-A European Journal 21 (2), 763-769 42 2015
Hydrogenation-induced ferromagnetism on graphite surfaces
M Moaied, JV Alvarez, JJ Palacios

Physical Review B 90, 115441 46 2014
Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
M Soriano, JJ Palacios
Physical Review B 90, 075128 39 2014
Anomalous exchange interaction between intrinsic spins in conducting graphene systems
H Santos, D Soriano, JJ Palacios
Physical Review B 89 (19), 195416 6 2014
Electrons go ballistic
JJ Palacios
Nature Physics 10 (3), 182-183 16 2014
Isolation and characterization of few-layer black phosphorus
A Castellanos-Gomez, L Vicarelli, E Prada, JO Island, …
2D Materials 1, 025001 1824 2014
Kondo effect and spin quenching in high-spin molecules on metal substrates
D Jacob, M Soriano, JJ Palacios
Physical Review B 88 (13), 134417 49 2013
Topologically protected quantum transport in locally exfoliated bismuth at room temperature
C Sabater, D Gosálbez-Martínez, J Fernández-Rossier, JG Rodrigo, …
Physical Review Letters 110 (17), 176802 138 2013
Understanding the structure of the first atomic contact in Gold
C Sabater, MJ Caturla, JJ Palacios, C Untiedt
NANOSCALE RESEARCH LETTERS 257 (8) 19 2013
Magnetic field-induced dissipation-free state in superconducting nanostructures
R Córdoba, TI Baturina, J Sesé, A Yu Mironov, JM De Teresa, MR Ibarra, …
Nature communications 4 (1), 1437 126 2013
Nanostructuring Improves Vortex Pinning in Superconductors at Elevated Temperatures and Magnetic Fields
R Córdoba, TI Baturina, J Sesé, AY Mironov, JM De Teresa, MR Ibarra, …
2013
A molecular platinum cluster junction: A single-molecule switch
LA Zotti, E Leary, M Soriano, JC Cuevas, JJ Palacios
Journal of the American Chemical Society 135, 2052 29 2013
Critical analysis of vacancy-induced magnetism in monolayer and bilayer graphene
JJ Palacios, F Ynduráin
Physical Review B 85 (24), 245443 129 2012
Spin-filtered edge states in graphene
D Gosálbez-Martínez, D Soriano, JJ Palacios, J Fernández-Rossier
Solid State Communications 152, 1469 21 2012
Reversible Change of the Spin State in a Manganese Phthalocyanine by Coordination of CO Molecule
A Strózecka, M Soriano, JI Pascual, JJ Palacios
Physical Review Letters 109, 147202 130 2012
Mechanical annealing of metallic electrodes at the atomic scale
C Sabater, C Untiedt, JJ Palacios, MJ Caturla
Physical Review Letters 108, 205502 51 2012
Magnetoresistance and Magnetic Ordering Fingerprints in Hydrogenated Graphene
D Soriano, N Leconte, P Ordejón, JC Charlier, JJ Palacios, S Roche
Physical Review Letters 107 (1), 16602 143 2011
Spin-orbit interaction in curved graphene ribbons
D Gosálbez-Martínez, JJ Palacios, J Fernández-Rossier
Physical Review B 83 (11), 115436 40 2011
Critical comparison of electrode models in density functional theory based quantum transport calculations
D Jacob, JJ Palacios
J. Chem. Phys. 134 (4), 044118 55 2011
¿ Grafeno magnético?.
JJ Palacios, J Fernández-Rossier
Revista Española de Física 23 (4) 1 2011
Magnetism-Dependent Transport Phenomena in Hydrogenated Graphene: From Spin-Splitting to Localization Effects
N Leconte, D Soriano, S Roche, P Ordejon, JC Charlier, JJ Palacios
ACS Nano 5 (5), 3987-3992 56 2011
Origin of the quasiuniversality of the minimal conductivity of graphene
JJ Palacios
Physical Review B 82 (16), 165439 18 2010
Anomalous Transport and Possible Phase Transition in Palladium Nanojunctions
GD Scott, JJ Palacios, D Natelson
ACS Nano 4 (5), 2831-2837 8 2010
Hydrogenated graphene nanoribbons for spintronics
D Soriano, F Munoz-Rojas, J Fernández-Rossier, JJ Palacios
Physical Review B 81 (16), 165409 144 2010
Spin-transfer torque on a single magnetic adatom
F Delgado, JJ Palacios, J Fernández-Rossier
Physical Review Letters 104 (2), 26601 121 2010
Electronic and magnetic structure of graphene nanoribbons
JJ Palacios, J Fernandez-Rossier, L Brey, HA Fertig
Semiconductor Science and Technology 25 (3), 033003 84 2010
The Kondo effect in ferromagnetic atomic contacts
MR Calvo, J Fernandez-Rossier, JJ Palacios, D Jacob, D Natelson, …
Nature 458 (7242), 1150-1153 170 2009
Giant magnetoresistance in ultrasmall graphene based devices
F Muñoz-Rojas, J Fernández-Rossier, JJ Palacios
Physical Review Letters 102 (13), 136810 325 2009
Electrode–molecule interface effects on molecular conductance
P Tarakeshwar, JJ Palacios, DM Kim
IEEE transactions on nanotechnology 8 (1), 16-21 15 2008
Anisotropic magnetoresistance in nanocontacts
D Jacob, J Fernández-Rossier, JJ Palacios
Physical Review B 77 (16), 165412 39 2008
Mechanical, electrical, and magnetic properties of ni nanocontacts
MR Calvo, MJ Caturla, D Jacob, C Untiedt, JJ Palacios
IEEE transactions on nanotechnology 7 (2), 165-168 17 2008
Interface study of metal electrode and semiconducting carbon nanotubes: Effects of electrode atomic species
P Tarakeshwar, JJ Palacios, DM Kim
IEEE transactions on nanotechnology 7 (2), 124-127 11 2008
Simple STM tip functionalization for rapid DNA sequencing: An ab initio Green’s function study
I Yanov, JJ Palacios, G Hill
The Journal of Physical Chemistry A 112 (10), 2069-2073 8 2008
Metal contacts in carbon nanotube field-effect transistors: Beyond the Schottky barrier paradigm
JJ Palacios, P Tarakeshwar, DM Kim
Physical Review B 77 (11), 113403 49 2008
Localized basis sets for unbound electrons in nanoelectronics
D Soriano, D Jacob, JJ Palacios
The Journal of Chemical Physics 128, 074108 1 2008
Performance limits of graphene-ribbon field-effect transistors
F Muñoz-Rojas, J Fernández-Rossier, L Brey, JJ Palacios
Physical Review B 77 (4), 045301 39 2008
Vacancy-induced magnetism in graphene and graphene ribbons
JJ Palacios, J Fernández-Rossier, L Brey
Phys. Rev. B 77, 195428 537 2008
Exchange induced charge inhomogeneities in rippled neutral graphene
L Brey, JJ Palacios
Phys. Rev. B 77 (4), 041403 64 2008
Magnetism in graphene nanoislands
J Fernandez-Rossier, JJ Palacios
Physical Review Letters 99 (17), 177204 859 2007
Electron transport properties of the porphyrin molecule located between gold electrodes
I Yanov, Y Kholod, J Leszczynski, JJ Palacios
Chemical Physics Letters 445 (4-6), 238-242 16 2007
Critical fields for vortex expulsion from narrow superconducting strips
P Sánchez-Lotero, JJ Palacios
Physical Review B 75 (21), 214505 14 2007
Electronic structure of gated graphene and graphene ribbons
J Fernández-Rossier, JJ Palacios, L Brey
Physical Review B 75 (20), 205441