Electronic Structure, Optical and Magnetic Properties

Introduction

Information to come

Théorie et simulation numérique 1

Publications

2020

Tight-binding Ising modeling of the interplay between bulk ordering and surface segregation in Pt-Ag nanoalloys

Abir Hizi, Alexis Front, Moncef Said, Fabienne Berthier, Guy Treglia, Christine Mottet

Surface Science 700:121626 (2020)10.1016/j.susc.2020.121626

How metallic are noble-metal clusters? Static screening and polarizability in quantum-sized silver and gold nanoparticles

Rajarshi Sinha-Roy, Pablo García-González, Hans-Christian Weissker

Nanoscale 12:4452-4458 (2020)10.1039/C9NR08608K

Magnetoelastic interaction in the two-dimensional magnetic material MnPS3 studied by first principles calculations and Raman experiments

Diana Vaclavkova, Alex Delhomme, Clément Faugeras, Marek Potemski, Aleksander Bogucki, Jan Suffczynski, Piotr Kossacki, Andrew Wildes, Benoît Grémaud, Andrés Saúl

2D Materials (2020)10.1088/2053-1583/ab93e3

2019

Bidimensional phases in Co–Pt surface alloys: A theoretical study of ordering and surface segregation

Front Alexis, Bernard Legrand, Guy Treglia, Christine Mottet

Surface Science 679:128-138 (2019)10.1016/j.susc.2018.08.024

Plasmonic quantum size effects in silver nanoparticles are dominated by interfaces and local environments

Alfredo Campos, Nicolas Troc, Emmanuel Cottancin, Michel Pellarin, Hans-Christian Weissker, Jean Lermé, Mathieu Kociak, Matthias Hillenkamp

Nature Physics 15:275-280 (2019)10.1038/s41567-018-0345-z

Influence of halogen substitution on aggregation-induced near infrared emission of borondifluoride complexes of 2′-hydroxychalcones

Anthony D’aléo, Andrés Saúl, Claudio Attaccalite, Frédéric Fages

Materials Chemistry Frontiers 3:86-92 (2019)10.1039/c8qm00478a

Influence of confinement on free radical chemistry in layered nanostructures

Khashayar Ghandi, Cody Landry, Tait Du, Maxime Lainé, Andrés Saúl, Sophie Le Caër

Scientific Reports 9:17165 (2019)10.1038/s41598-019-52662-z

Chiral-Icosahedral ( I ) Symmetry in Ubiquitous Metallic Cluster Compounds (145A,60X): Structure and Bonding Principles

Robert Whetten, Hans-Christian Weissker, J. Jesús Pelayo, Sean Mullins, Xóchitl López-Lozano, Ignacio Garzón

Accounts of Chemical Research 52:34-43 (2019)

2018

Theoretical study of xenon adsorption on UO 2 surfaces

Jack Arayro, Guy Treglia, Fabienne Ribeiro

Journal of Physics Communications 2:035041 (2018)10.1088/2399-6528/aab517

Tetrahedral ( T ) Closed-Shell Cluster of 29 Silver Atoms & 12 Lipoate Ligands, [Ag 29 (R-α-LA) 12 ] (3−) : Antibacterial and Antifungal Activity

Priscilla Lopez, Humberto Lara, Sean M. Mullins, David M. Black, Heidi M. Ramsower, Marcos Alvarez, Tayler Williams, Xochitl Lopez, Hans-Christian Weissker, A. Patricio García, Ignacio Garzón, Borries Demeler, José Luis Lopez, Miguel José Yacamán, Robert Whetten

ACS Applied Nano Materials 1:1595-1602 (2018)

Chiral symmetry breaking yields the I-Au60 perfect golden shell of singular rigidity

S.-M. Mullins, H.-Ch. Weissker, R. Sinha-Roy, J. Pelayo, I. Garzón, R. Whetten, X. López-Lozano

Nature Communications 9 (2018)10.1038/s41467-018-05215-3

Unconventional field induced phases in a quantum magnet formed by free radical tetramers

Andrés Saúl, Nicolas Gauthier, Reza Moosavi Askari, Michel Côté, Thierry Maris, Christian Reber, Anthony Lannes, Dominique Luneau, Michael Nicklas, Joseph Law, Elizabeth Lauren Green, Jochen Wosnitza, Andrea Bianchi, Adrian Feiguin

Physical Review B: Condensed Matter and Materials Physics 97 (2018)10.1103/physrevb.97.064414

Identifying Electronic Modes by Fourier Transform from δ-Kick Time-Evolution TDDFT Calculations

Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López Lozano, Robert Whetten, Hans-Christian Weissker

Journal of Chemical Theory and Computation 14:6417-6426 (2018)

2017

Gene expression profiling of patient‐derived pancreatic cancer xenografts predicts sensitivity to the BET bromodomain inhibitor JQ1: implications for individualized medicine efforts

Benjamin Bian, Martin Bigonnet, Odile Gayet, Céline Loncle, Aurélie Maignan, Marine Gilabert, Vincent Moutardier, Stéphane Garcia, Olivier Turrini, Jean-Robert Delpero, Marc Giovannini, Philippe Grandval, Mohamed Gasmi, Mehdi Ouaissi, Véronique Secq, Flora Poizat, Rémy Nicolle, Yuna Blum, Laetitia Marisa, Marion Rubis, Jean-Luc Raoul, James Bradner, Jun Qi, Gwen Lomberk, Raul Urrutia, Andres Saúl, Nelson Dusetti, Juan Iovanna

EMBO Molecular Medicine 9:482-497 (2017)10.15252/emmm.201606975

Piezomagnetism and magnetoelastic memory in uranium dioxide

M. Jaime, A. Saul, M. Salamon, V. Zapf, N. Harrison, T. Durakiewicz, J. Lashley, Daniel Andersson, C. Stanek, J. Smith, K. Gofryk

Nature Communications 8 (2017)10.1038/s41467-017-00096-4

Production of H2 by water radiolysis in cement paste under electron irradiation: A joint experimental and theoretical study

Sophie Le Caër, Lucile Dezerald, Khaoula Boukari, Maxime Lainé, Sébastien Taupin, Ryan M. Kavanagh, Conrad S.N. Johnston, Eddy Foy, Thibault Charpentier, Konrad J. Krakowiak, Roland J.-M Pellenq, Franz J. Ulm, Gareth A. Tribello, Jorge Kohanoff, Andres Saúl

Cement and Concrete Research 100:110-118 (2017)10.1016/j.cemconres.2017.05.022

Is the largest aqueous gold cluster a superatom complex? Electronic structure & optical response of the structurally determined Au 146 ( p -MBA) 57

Xóchitl López-Lozano, G. Plascencia-Villa, G. Calero, R. Whetten, Hans-Christian Weissker

Nanoscale 9:18629-18634 (2017)10.1039/c7nr04764a

Tight-binding modelling of ferromagnetic metals and alloys

M Sansa, A Dhouib, F. Ribeiro, B. Legrand, G. Tréglia, C. Goyhenex

Modelling and Simulation in Materials Science and Engineering 25 (2017)10.1088/1361-651X/aa8fa8

Classical and ab Initio Plasmonics Meet at Sub-nanometric Noble Metal Rods

Rajarshi Sinha-Roy, Pablo García-González, Hans-Christian Weissker, Franck Rabilloud, Antonio Fernández-Domínguez

ACS photonics 4:1484-1493 (2017)10.1021/acsphotonics.7b00254

In Search of the Quantum-Electronic Origin of Color Change: Elucidation of the Subtle Effects of Alloying with Copper on ≈1.8 nm Gold Nanoclusters

Rajarshi Sinha-Roy, Xóchitl López-Lozano, R. Whetten, Pablo García-González, H.-Ch. Weissker

Journal of Physical Chemistry C 121:5753-5760 (2017)10.1021/acs.jpcc.7b00581

Magnetic dimerization in the frustrated spin ladder Li 2 Cu 2 O ( SO 4 ) 2

O. Vaccarelli, G. Rousse, A. Saul, G. Radtke

Physical Review B: Condensed Matter and Materials Physics 96:180406-1-180406-5 (2017)10.1103/PhysRevB.96.180406

MicroED Structure of Au 146 (p-MBA) 57 at Subatomic Resolution Reveals a Twinned FCC Cluster

Sandra Vergara, Dylan Lukes, Michael Martynowycz, Ulises Santiago, Germán Plascencia-Villa, Simon Weiss, M. Jason de la Cruz, David Black, Marcos Alvarez, Xóchitl López-Lozano, Christopher Barnes, Guowu Lin, Hans-Christian Weissker, Robert Whetten, Tamir Gonen, Miguel Jose Yacaman, Guillermo Calero

Journal of Physical Chemistry Letters 8:5523-5530 (2017)10.1021/acs.jpclett.7b02621

2016

Atomistic modelling of residual stress at UO2 surfaces

Jack Arayro, Guy Treglia, Fabienne Ribeiro

Journal of Physics: Condensed Matter 28:015006 (2016)10.1088/0953-8984/28/1/015006

Quasi-two-dimensional Bose-Einstein condensation of spin triplets in the dimerized quantum magnet Ba 2 CuSi 2 O 6 Cl 2

Makiko Okada, Hidekazu Tanaka, Nobuyuki Kurita, Kohei Johmoto, Hidehiro Uekusa, Atsushi Miyake, Masashi Tokunaga, Satoshi Nishimoto, Masaaki Nakamura, Marcelo Jaime, Guillaume Radtke, Andres Saúl

Physical Review B: Condensed Matter and Materials Physics 94 (2016)10.1103/physrevb.94.094421

Stress influence on substitutional impurity segregation on dislocation loops in IV-IV semiconductors

A. Portavoce, J. Perrin Toinin, K. Hoummada, L. Raymond, G. Treglia

Computational Materials Science 114:23-32 (2016)10.1016/j.commatsci.2015.12.016

Effect of magnetism on surface segregation in FeNi alloys

Myriam Sansa, Fabienne Ribeiro, Adnene Dhouib, Guy Treglia

Journal of Physics: Condensed Matter 28:064003 (2016)10.1088/0953-8984/28/6/064003