Scientific Output
CONFERENCES & WORKSHOPS
2019: Fermi Surface and Novel Phases in Strongly Correlated Electron Systems
2019: Rencontres de Chimie Physique RCP19
2017, 2018, 2019: PCCP workshops
2018: Transborder QuantumChemPhys Lab Workshop
2017: Week 26 - Theoretical Chemistry and Physics at the Quantum Scale Symposium
2016: Transborder Theoretical Chemistry Days
2015 Theoretical Chemistry and Physics at the Quantum Scale - Session of the Euskampus/U. Bordeaux Symposium.
2014: Theoretical Chemistry and Physics at the Quantum Scale - Session of the Euskampus/U. Bordeaux Symposium.
2005: Recent Advances on Atomic and Molecular particles Interacting with gas and solid targets
2004, 2007, 2010: Elementary Reactive Processes at Surfaces
2008: "Communauté de Travail des Pyrénées" Workshop
PEER-REVIEWED SCIENTIFIC ARTICLES
1992 - 1994 - 1996 - 1998 - 1999 - 2000 - 2001 - 2003 - 2005 - 2006 - 2007
2008 - 2009 - 2010 - 2011 - 2012 - 2013 - 2014 - 2015 - 2016 - 2017 - 2018
72- High-dimensional atomistic neural network potential to study the alignment-resolved O2 scattering from highly oriented pyrolytic graphite
A. Rivero Santamaria, M. Alducin, R. Diez-Muino, JI, Juaristi
J. Phys. Chem. A. 125 (12) 2588-2600
71- Impact of vander Waals interactions on structural and nonlinear opctical properties of azobenzene switches
C. Naim, F. Castet, E. Matito
Phys. Chem. Chem. Phys. 2021 doi: 10.1021/acs.jpcc.1c03211
70- Conservation of chirality at a junction between two Weyl semimetals
S. Tchoumakov, B. Bujnowski, J. Noky, J. Gooth, A.G. Grushin, J. Cayssol
Phys. Rev. B doi: 10.1103/PhysRevB.104.125308
69- Photo-emission statistics induced by electron tunnelling in plasmonic nanojunctions
R. Avriller, Q. Schaeverbeke, T. Frederiksen, F. Pistolesi
arXiv2107.07860 (2021), https://arxiv.org/pdf/2107.07860.pdf
68- Charge-transfer chemical reactions in nanofluidic Fabryt -Pérot cavities
L. Mauro, K. Caicedo, G. Jonusauskas, R. Avriller
Phys. Rev. B. 2021 doi: 10.1103/PhysRevB.103.165412
67- Translational inelasticity of hydrogen atoms scattering off hydrogen-covered W(110) surfaces
R. Martin-Barrios, O. Galparsoro, A.Martinez-Mesa, Ll. Uranga-Pina, C. Crespos, P. Larregaray
J. Phys. Chem. C. 2021 doi: 10.1021/acs.jpcc.1c03211
66- Random forces in molecular dynamics with electronic friction
N. Hertl, R. Martin-Barrios, O. Galparsoro, P. Larregaray, D. J. Auerbach, D. Schwarzer, A.M. Wodtke, A. Kandratsenka
J. Phys. Chem. C. 2021 doi: 10.1021/acs.jpcc.1c03436
65- Nitrogen hydrate cage occupancy and bulk modulus inferred from density functional theory-derived cell parameters
C. Métias, C. Petuya, S. Espert, J. Ollivier, L. Martin-Gondre, A.Desmedt
J. Phys. Chem. C. 2021 doi: 10.1021/acs.jpcc.1c00244
64- Ab-initio molecular dynamics of hydrogen on tungsten surfaces
A. Rodriguez Fernandez, L. Bonnet, P. Larregaray, R. Diez Muino
Phys. Chem. Chem. Phys. 2020 doi: 10.1039/D0CP05423B
63- Flavylium fluorophores as near-infrared emitters
O. Uranga-Barandiaran, D. Casanova, F. Castet
ChemPhysChem. 2020, 21, 1-7; DOI: 10.1002/cphc.202000544
62- Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanin
L. Lescos, SP Sitkiewicz, P. Beaujean, M. Blanchard-Desce, B. Champagne, E. Matito, and F. Castet
Phys. Chem. Chem. Phys. 2020, 26, 3818 – 3828; DOI: 10.1039/d0cp02992
61- Nonuniform superconductivity in wires with strong spin-orbit coupling
J. Baumard, J. Cayssol, A. Buzdin
Eur. Phys. J. B 2020, 93, 130; DOI: 10.1140/epjb/e2020-10268-1
60- Interplay between superconductivity and spin-dependent fields in nanowire-based systems
J. Baumard, J. Cayssol, A. Buzdin, FS Bergeret
Phys. Rev. B 2020, 101, 184512; DOI: 10.1103/PhysRevB.101.184512
59- When Classical trajectories Get to Quantum Accuracy: II. The Scattering of Rotationally Excited H2 on Pd(111)
A. Rodriguez Fernandez, L. Bonnet, C. Crespos, P. Larregaray, R. Diez Muino
Phys. Chem. Chem. Phys. 2020, 22, 22805-22814; doi: 10/1039/d0cp02655g
58- Exciton interactions, excimer formation and [2π+2π] photodimerization in nonconjugated curcuminoid-BF2 dimers
M. Catherin,O. Uranga-Barandiaran,A. Brosseau,R. Métivier,G. Canard, A. D'Aléo,D. Casanova, F. Castet, E. Zaborova, F. Fages
Chem. Eur. J. 2020, 26, 3818 – 3828; DOI: 10.1002/chem.201905122
57- Atomic Scattering of H and N on W(100): Effect of Lattice Vibration and Electronic Excitations on the Dynamics.
C. Ibarguen-Becerra, C. Crespos, O. Galparsoro and P. Larregaray
Surf. Sci. 2020, 701, 121678, doi: 10.1016/J.susc.2020.121678
56- Ab initio molecular dynamics study of alignment-resolved O2 scattering from highly oriented pyrolytic graphite
A. Rivero Santamaria, M. Alducin, R. Diez-Muino, JI, Juaristi
J. Phys. Chem. C. 123 (51) 31094-31102
55- Nonlinear Optical Properties of Spirocyclo-Hexadine Photoswitches: Insights from DFT Calculations
C. Tonnelé and F. Castet
Photochem. Photobio. Sci., 2019, 18, 2759a
54- Non-uniform phase in superconducting wires with spin-orbit coupling
J. Baumard, J. Cayssol, and A. Buzdin
Eur. Phys. J. B, 2020, 93, 130
53- Correspondence between bulk equilibrium spin-currents and edge spin accumulation in wires with spin-orbit coupling
IV Tokatly, B Bujnowski, FS Bergeret
Phys. Rev. B, 2019, 100, 214422
52- Single-photon emission mediated by single-electron tunneling in plasmonic nanojunctions
Q. Schaeverbeke, R. Avriller, T. Frederiksen and F. Pistolesi
Phys. Rev. Lett. 2019, 123, 246601
51- When Classical Trajectories Get to Quantum Accuracy: The Scattering of H2 on Pd(111)
A. Rodriguez–Fernandez, L. Bonnet, C. Crespos, P. Larregaray, and R. Diez Muino
J. Phys. Chem. Lett., 2019, 10, 24, 7629–7635
50- Energy dissipation effects on the adsorption dynamics of N2 on W(100)
A. Peña Torres, H.F. Busnengo, J.I. Juaristi, P. Larrégaray, C. Crespos
J. Phys. Chem. C. (2019) doi : 10.1021/acs.jpcc.8b10173
49- Photophysics of Molecular Aggregates from Excited State Diabatization
A. Carreras, O. Uranga-Barandiaran, F. Castet, D. Casanova
J. Chem. Theory. Comput. 2019, 15, 2320-2330.
48- Switchable Josephson current in junctions with spin-orbit splitting
B. Bujnowski, R. Biele, F.S. Bergeret
Phys. Rev. B 2019, 100, 224518
47- Quantum transport properties of an exciton insulator/superonductor hybrid junction.
D. Bercioux, B. Bujnowski, F.S. Bergeret
Adv. Quant. Tech. 2019 2, (1-2) 1800049
46- Generation of superconducting vortex via Néel skyrmions
J. Baumard, J. Cayssol, F.S. Bergeret, A. Buzdin
Phys. Rev. B. 2019, 99, 1, 014511
45- Inelastic Scattering of N2 off W(001): Reconciling experiment and theory at low collision energies
C. Ibarguen-Becerra, P. Larregaray, A. Pena Torres, C. Crespos
J. Phys. Chem. C 2018, 122, 50, 28856–28861
44- Dynamics of N2 sticking on W(100): The decisive role of van der Waals interactions
A. Pena Torres, H. F. Busnengo, J. I. Juaristi, P. Larregaray, C. Crespos
Phys. Chem. Chem. Phys. (2018), 20, 19326-19331
43- Energy dissipation to tungsten surfaces upon hot-atom and Eley-Rideal recombination of H2
O. Galparsoro, A. Martinez, H.F. Busnengo, J.I. Juaristi, C. Crespos, M. Alducin and P. Larregaray
Phys. Chem. Chem. Phys. (2018), 20, 21334-21344
42- Optical properties of quadrupolar and bi-quadrupolar dyes:intra and inter chromophoric interactions
O. Uranga-Barandiaran, C. Manon, E. Zaborova, A. d'Aleo, F. Fages, F.Castet, D. Casanova
Phys. Chem. Chem. Phys. (2018), 20, 38, 24623-24632
41- Hot-Atoms Abstraction Dynamics of Hydrogen from Tungsten Surfaces : The Role of Surface Structure
O. Galparsoro, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
J. Chem. Phys. (2017), doi : 10.1063/1.4997127
40- Stereodynamics of diatom formation through Eley-Rideal Abstraction
O. Galparsoro, J. I. Juaristi, C. Crespos, M. Alducin, and P. Larrégaray
J. Phys. Chem. C (2017), doi :10.1021/acs.jpcc.7b06529
39- Classical Molecule-Surface Scattering in a Quantum Spirit: Application to H2 / Pd(111) Non Activated Sticking
C.Crespos, J. Decock, P. Larregaray, L. Bonnet J. Phys. Chem. C (2017), doi: 10.1021/acs.jpcc.7b04829
38- Hydrogen Abstraction from Metal Surfaces: When Electron-Hole Pair excitations Strongly
affect Hot-Atom Recombination
O. Galparsoro, R. Petuya, H.F. Busnengo, J. I. Juaristi, C. Crespos, M. Alducin, P. Larregaray
J. Phys.: Condens. Matter 28 (2016) 214001
37-Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model
F. Nattino, O. Galparsoro, F. Costanzo, R. Díez Muiño, M. Alducin, and G. J. Kroes
Journal of Chemical Physics 144, 244708 (2016)
36-Andreev Spectrum of a Josephson Junction with Split-Split Superconductors
B. Bujnowski, D. Bercioux, F. Konschelle, J. Cayssol, F. S. Bergeret
EPL, 15, 67001 (2016)
35- Optical response of silver clusters and their hollow shells from linear-response TDDFT
P. Koval, F. Marchesin, D. Foerster, and D. Sánchez-Portal
J. Phys.: Condens. Matter 28 (2016) 214001
34- Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems
M.P. Ljungberg, P. Koval, F. Ferrari, D. Foerster, and D. Sánchez-Portal
Physical Review B 92, 075422 (2015)
33- Computation of electron energy loss spectra by an iterative method
P. Koval, M. P. Ljungberg, D. Foerster, and D. Sánchez-Portal
Nucl. Instr. & Meth. B 354, 216 (2015)
32- Energy Dissipation to Tungsten Surfaces upon Eley−Rideal Recombination of N2 and H2
O.Galparsoro, R.Petuya, J.I.Juaristi, C.Crespos, M.Alducin, and P.Larregaray
J. Phys. Chem.C (2015) 119, 15434-15442
31- Isotope Effects in Eley-Rideal and Hot-Atom Abstraction Dynamics of Hydrogen from Tungsten (100) and (110) Surfaces
R. Petuya, M.A. Nosir, C. Crespos, R. Díez Muiño and P. Larregaray
J. Phys. Chem.C (2015) 119, 15325-15332
2014
30- Fully self-consistent GW and quasiparticle self-consistent GW for molecules
P. Koval, D. Foerster, and D. Sanchez-Portal
Phys. Rev. B. (2014) 89, 155417
2013
29- Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study
L. Martin-Gondre, G. A. Bocan, M. Blanco-Rey, M. Alducin, J. I. Juaristi, and R. Díez Muiño
J. Phys. Chem. C (2013) 117, 9779
28- Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes
Pablo Gamallo, Ludovic Martin-Gondre, Ramon Sayos, Cédric Crespos, and Pascal Larregaray
in “Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces”.
Springer series in surfaces sciences, ed. H.F. Busnengo and R. Diez-Muino, Springer-Verlag, 2013
27- Surface temperature effects on the dynamics of N2 Eley-Rideal recombination on W(100)
E. Quintas-Sanchez, P. Larregaray, C. Crespos, J.-C. Rayez, L. Martin-Gondre and J.Rubayo-Soneira
J. Chem. Phys. (2013) 138, 024706
2012
26- Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
E. Quintas-Sanchez, P. Larregaray, C. Crespos, L. Martin-Gondre, J.Rubayo-Soneira and J.-C. Rayez
J. Chem. Phys. (2012) 137, 064709
25- Quasi-classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
V. Moron, L. Martin-Gondre, C. Crespos, P. Larregaray, P. Gamallo and R. Sayos
Comp. Theo. Chem. (2012) 990, 132-143
23- Inelastic shot noise characteristics of nanoscale junctions from first principles
R. Avriller, T. Frederiksen
Phys. Rev. B. (2012) 86, 155411
22- Normalization of the Gaussian binning trajectory method for indirect reactions
L. Bonnet, P. Larrégaray, W. Arbelo-González, M. de Castro-Vítores
Comp. Theo. Chem., (2012) 990, 30-35
2011
21- An O(N3) implementation of Hedins GW approximation for molecules
D.Foerster, P. Koval and D. Sanchez-Portal
J. Chem. Phys. 135 (2011) 074105
20- Detection of ultrafast oscillations in superconducting point contacts by means of supercurrent measurements
R. Avriller, F. S. Bergeret, F. Pistolesi
Phys. Rev. B. (2011) 84, 195415
2010
19- A Parallel Iterative Method for Computing Molecular Absorption Spectra
Peter Koval, Dietrich Foerster, and Olivier Coulaud
J. Chem. Theory Comput. 2010, 6, 2654–2668
2009
18- Comment on "Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces'' Juaristi et al. Reply
J.I. Juaristi, M. Alducin, R. Díez Muiño, H.F. Busnengo, A. Salin
Phys. Rev. Lett (2009) 102, 109602
2008
17- Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces
JI Juaristi, M Alducin, R. Díez Muiño, H.F. Busnengo, A. Salin
Phys. Rev. Lett (2008) 102, 116102
16- The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces
G.A. Bocan, R. Díez Muiño, M. Alducin, H.F. Busnengo, A. Salin
J. Chem. Phys (2008) 128, 154704
2007
15- Dissociative adsorption of N2 on W(110): Theoretical study of the dependence on the incidence angle
M. Alducin, R. Díez Muiño, H.F. Busnengo, A. Salin
Surface Science (2007) 601, 3726
2006
14- Low sticking probability in the nonactivated dissociation of N2 molecules on W(110)
M. Alducin, Díez Muiño, H.F. Busnengo, A. Salin
J. Chem. Phys. (2006) 125, 144705
13- Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110)
M. Alducin, Díez Muiño, H.F. Busnengo, A. Salin
Phys. Rev. Lett (2006) 97, 056102
2005
12- Vicinage effects in the energy loss of slow LiH molecules in metals
M. Alducin, R. Díez Muiño, A. Salin
Nucl. Instr. and Meth. B (2005) 232, 178
2003
11- Dynamic response of a strongly perturbed electron gaz
R. Díez Muiño, A. Arnau, A. Salin, P. M. Echenique
Phys. Rev. B (2003) 68, 041102
2001
10- Distorted wave approach to calculate Auger transition rates of ions in metals
S. A. Deustcher, R. Díez Muiño, A. Arnau, A. Salin, and E. Zaremba
Nucl. Instr. and Meth. B (2001) 182, 8
2000
9- Phase effect in stopping of H ions in Mg
M. Bergsmann, W. Raab, G. Schrenk, F. Kastner, R. Díez Muiño, A. Arnau, A. Salin, P. Bauer, P. M. Echenique
Phys. Rev. B (2000) 65, 3153
1999
8- Dynamic nonlinear screening of slow ions in an electron gas
A. Salin, A. Arnau, P. M. Echenique, E. Zaremba
Phys. Rev. B (1999) 59, 2537
1998
7- Resonance, antiresonance, and decoherence in the excitation of channeled ions in crystals
A. Salin, A. Arnau, P. M. Echenique
Phys. Rev. A (1998) 57, 2772
6- Auger and radiative filling rates of highly charged ions below metal surfaces
R. Díez Muiño, A. Salin, N. Stolterfoht, A. Arnau, and P. M. Echenique
Phys. Rev. A (1998) 57, 1126
1996
5- Investigation of the influence of impact parameter selection on energy loss measurements in gases
E. Steinbauer, A. Salin, A. Arnau, R. Díez Muiño, F. Kastner, and P. Bauer
Nucl. Instr. and Meth. B (1996) 115, 93
4- L-shell filling rates of highly charged ions in metals
R. Díez Muiño, N. Stolterfoht, A. Arnau, A. Salin, P. M. Echenique, E. Zaremba
Phys. Rev. Lett (1996) 76, 4636
1994
3- Phase effect in the energy-loss of hydrogen projectiles in zinc targets
A. Arnau, P. Bauer, F. Kastner, A. Salin, V.H. Ponce, P. D. Fainstein, P.M. Echenique
Phys. Rev. B (1994) 49, 6470
1993
2- On the phase effect in electronic stopping
P. Bauer, F. Kastner, A. Arnau, A. Salin, P. D. Fainstein, V.H. Ponce, P.M. Echenique
J. of Phys. Cond. Mat. (1993) 5, A273
1992
1- Phase effect in the energy loss of H projectiles in Zn targets – Experimental evidence and theoretical explanation
P. Bauer, F. Kastner, A. Arnau, A. Salin, P. D. Fainstein, V.H. Ponce, P.M. Echenique
Phys. Rev. Lett (1992) 69, 1137