Atomic Structure, Morphologie, Chemical Order


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Théorie et simulation numérique 2



Quantum de-trapping and transport of heavy defects in tungsten

Kazuto Arakawa, Mihai-Cosmin Marinica, Steven Fitzgerald, Laurent Proville, Duc Nguyen-Manh, Sergei Dudarev, Pui-Wai Ma, T D Swinburne, Alexandra Goryaeva, Tetsuya Yamada, Takafumi Amino, Shigeo Arai, Yuta Yamamoto, Kimitaka Higuchi, Nobuo Tanaka, Hidehiro Yasuda, Tetsuya Yasuda, Hirotaro Mori

Nature Materials (2020)10.1038/s41563-019-0584-0

Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Lea Atmani, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Christophe Bichara, Henri van Damme, Adri van Duin, Franz Ulm, Jean-Marc Leyssale

Energy and Fuels 34:1537-1547 (2020)10.1021/acs.energyfuels.9b03681

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

Machine learning surrogate models for prediction of point defect vibrational entropy

Clovis Lapointe, T D Swinburne, Louis Thiry, Stéphane Mallat, Laurent Proville, Charlotte Becquart, Mihai-Cosmin Marinica

Physical Review Materials 4 (2020)10.1103/PhysRevMaterials.4.063802

Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions

Yann Magnin, Emmanuel Villermaux, Hakim Amara, Christophe Bichara, Roland Pellenq

Carbon 159:504-511 (2020)10.1016/j.carbon.2019.12.025

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

Defining, calculating and converging observables of kinetic transition networks

T D Swinburne, David J Wales

Journal of Chemical Theory and Computation (2020)10.1021/acs.jctc.9b01211

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


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

Atomic-scale structural identification and evolution of Co-W-C ternary SWCNT catalytic nanoparticles: High-resolution STEM imaging on SiO 2

Hua An, Akihito Kumamoto, Rong Xiang, Taiki Inoue, Keigo Otsuka, Shohei Chiashi, Christophe Bichara, Annick Loiseau, Yan Li, Yuichi Ikuhara, Shigeo Maruyama

Science Advances 5:eaat9459 pages 1-8 (2019)10.1126/sciadv.aat9459

Order-disorder or phase-separation transition: Analysis of the Au-Pd system by the effective site energy model

F. Berthier, J. Creuze, T. Gabard, B. Legrand, M.-C. Marinica, C. Mottet

Physical Review B: Condensed Matter and Materials Physics 99 (2019)10.1103/PhysRevB.99.014108

Combining experiments and modeling to explore the solid solution strengthening of high and medium entropy alloys

G. Bracq, M. Laurent-Brocq, C. Varvenne, L. Perrière, W.A. Curtin, J.-M. Joubert, I. Guillot

Acta Materialia 177:266-279 (2019)10.1016/j.actamat.2019.06.050

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

Tuning bimetallic catalysts for a selective growth of SWCNTs

Salomé Forel, Alice Castan, Hakim Amara, Ileana Florea, Frédéric Fossard, Laure Catala, Christophe Bichara, Talal Mallah, Vincent Huc, Annick Loiseau, Costel-Sorin Cojocaru

Nanoscale 11:4091-4100 (2019)10.1039/c8nr09589b

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

Solid solution strengthening theories of high-entropy alloys

Carlyn Larosa, Mulaine Shih, Céline Varvenne, Maryam Ghazisaeidi

Materials Characterization 151:310-317 (2019)10.1016/j.matchar.2019.02.034

Reversed size-dependent stabilization of ordered nanophases

J. Pirart, A. Front, D. Rapetti, Caroline Andreazza-Vignolle, P. Andreazza, C. Mottet, R. Ferrando

Nature Communications 10 (2019)10.1038/s41467-019-09841-3

Cutting floating single-walled carbon nanotubes with a ‘CO2 blade’

Ying Tian, Nan Wei, Patrik Laiho, Saeed Ahmad, Yann Magnin, Yongping Liao, Christophe Bichara, Hua Jiang, Esko Kauppinen

Carbon 143:481-486 (2019)10.1016/j.carbon.2018.11.035

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)


Growth Modes and Chiral Selectivity of Single-Walled Carbon Nanotubes

Maoshuai He, Yann Magnin, Hua Jiang, Hakim Amara, Esko I. Kauppinen, Annick Loiseau, Christophe Bichara

Nanoscale (2018)

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)

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Matthias Wuttig, Volker Deringer, Xavier Gonze, Christophe Bichara, Jean-Yves Raty

Advanced Materials 30:1803777 (2018)