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Taming the fixed-node error in diffusion Monte Carlo via range separation

Anthony Scemama , Emmanuel Giner , Anouar Benali , Pierre-Francois Loos
Journal of Chemical Physics, 2020, 15 (17), pp.174107. ⟨10.1063/5.0026324⟩
Journal articles hal-02921286v1
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Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide

Nataliia Marchenko , Pascal G. Lacroix , Valerii Bukhanko , Marine Tassé , Carine Guyard-Duhayon , et al.
Molecules, 2020, 25 (9), pp.2205. ⟨10.3390/molecules25092205⟩
Journal articles hal-02611130v1
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Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI 2

Arnaud Jaoul , Yan Yang , Nicolas Casaretto , Carine Clavaguéra , Laurent Maron , et al.
Chemical Communications, 2020, ⟨10.1039/D0CC05164K⟩
Journal articles hal-02941564v1
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Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

Lei Lei , Yuzhong Yao , Jie Zhang , Dale Tronrud , Wei Kong , et al.
Journal of Physical Chemistry Letters, 2020, 11 (3), pp.724-729. ⟨10.1021/acs.jpclett.9b03603⟩
Journal articles hal-02516776v1
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Exciton valley depolarization in monolayer transition-metal dichalcogenides

Min Yang , Cédric Robert , Zhengguang Lu , Dinh van Tuan , Dmitry Smirnov , et al.
Physical Review B, 2020, 101 (11), ⟨10.1103/PhysRevB.101.115307⟩
Journal articles hal-03089585v1
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Magnetization Density Distribution of Sr 2 IrO 4 : Deviation from a Local jeff = 1 / 2 Picture

Jaehong Jeong , Benjamin Lenz , Arsen Gukasov , Xavier Fabrèges , Andrew Sazonov , et al.
Physical Review Letters, 2020, 125 (9), pp.097202. ⟨10.1103/PhysRevLett.125.097202⟩
Journal articles hal-03086953v1
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From soft chemistry to 2D and 3D nanowire arrays with hard magnetic properties and permanent magnet applications

Katerina Soulantica , Thomas Blon , Bruno Chaudret , Lise-Marie Lacroix , G. Viau , et al.
Magnetic Nano- and Microwires, Elsevier; Elsevier; Elsevier, pp.185-219, 2020, ⟨10.1016/B978-0-08-102832-2.00007-4⟩
Book sections hal-03044536v1
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Beyond the electric-dipole approximation in simulations of x-ray absorption spectroscopy: Lessons from relativistic theory

Nanna Holmgaard List , Timothé R.L. Melin , Martin van Horn , Trond Saue
Journal of Chemical Physics, 2020, 152 (18), pp.184110. ⟨10.1063/5.0003103⟩
Journal articles hal-02899747v1
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Façonnage d'ondes de matière dans un réseau optique dépendant du temps : du chaos quantique au contrôle quantique

Gabriel Chatelain
Gaz Quantiques [cond-mat.quant-gas]. Université Toulouse 3 - Paul Sabatier, 2021. Français. ⟨NNT : ⟩
Theses tel-03711955v1
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Development of confocal microscope for polarimetry of semiconductor nano-structures

Meryem Benelajla
Physics [physics]. INSA de Toulouse, 2020. English. ⟨NNT : 2020ISAT0028⟩
Theses tel-03471441v1
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Relating circular dichroism to atomic structure by means of MD simulations and computed CD spectra with α-peptoids as an example

Nicholus Bhattacharjee , Lionel Perrin , Franck Jolibois
Physical Chemistry Chemical Physics, 2020, 22 (23), pp.13192-13200. ⟨10.1039/D0CP01336F⟩
Journal articles hal-03006401v1
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The joint distribution of the marginals of multipartite random quantum states

Stephane Dartois , Luca Lionni , Ion Nechita
Random Matrices: Theory and Applications, 2020, 09 (03), pp.2050010. ⟨10.1142/S2010326320500100⟩
Journal articles hal-02955388v1
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Variational principles in quantum Monte Carlo: the troubled story of variance minimization

Alice Cuzzocrea , Anthony Scemama , Wim J Briels , Saverio Moroni , Claudia Filippi
Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4203-4212. ⟨10.1021/acs.jctc.0c00147⟩
Journal articles hal-02485688v1
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Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Pierre-Francois Loos , Anthony Scemama , Martial Boggio-Pasqua , Denis Jacquemin
Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3720-3736. ⟨10.1021/acs.jctc.0c00227⟩
Journal articles hal-03011529v1
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Thermoelectricity Modeling with Cold Dipole Atoms in Aubry Phase of Optical Lattice

Oleg Zhirov , José Lages , Dima Shepelyansky
Applied Sciences, 2020, 10 (6), pp.2090. ⟨10.3390/app10062090⟩
Journal articles hal-02513466v1
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Selective hydrogenation of cinnamaldehyde by unsupported and few layer graphene supported platinum concave nanocubes exposing {110} facets stabilized by a long-chain amine

Laurent Peres , M. Rosa Axet , Deliang Yi , Philippe Serp , Aikaterini Soulantika
Catalysis Today, 2020, 357, pp.166-175. ⟨10.1016/j.cattod.2019.05.048⟩
Journal articles hal-02325841v1
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Electrical detection of light helicity using a quantum-dot-based hybrid device at zero magnetic field

F Cadiz , D Lagarde , B Tao , J Frougier , B Xu , et al.
Physical Review Materials, 2020, 4, ⟨10.1103/physrevmaterials.4.124603⟩
Journal articles hal-03417725v1
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Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+

Francesco Talotta , Martial Boggio-Pasqua , Leticia González
Chemistry - A European Journal, 2020, 26 (50), pp.11522-11528. ⟨10.1002/chem.202000507⟩
Journal articles hal-02961091v1
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Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

Adrien Soupart , Fabienne Alary , Jean-Louis Heully , Paul I Elliott , Isabelle M. Dixon
Coordination Chemistry Reviews, 2020, 408, pp.213184. ⟨10.1016/j.ccr.2020.213184⟩
Journal articles hal-02534402v1
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Collective intelligence defines biological functions in Wikipedia as communities in the hidden protein connection network

Andrei Zinovyev , Urszula Czerwinska , Laura Cantini , Emmanuel Barillot , Klaus M. Frahm , et al.
PLoS Computational Biology, 2020, ⟨10.1371/journal.pcbi.1007652⟩
Journal articles hal-02114063v1
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Synthesis and Characterization of the Thermoelectric Nickel Tetrathiooxalate Polymer as Nanoparticles

C. Faulmann , Benoit Cormary , Dominique de Caro , Kane Jacob , Lydie Valade , et al.
Journal of Materials Science and Chemical Engineering, 2020, 08 (04), pp.1-12. ⟨10.4236/msce.2020.84001⟩
Journal articles hal-02626512v1
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Absolute measurements of the double differential electronic emission cross-sections of isolated pyrene molecule (C16H10) in interaction with keV protons

Mingchao Ji , Patrick Moretto-Capelle , Julie Renoud , Laurent Polizzi , Stéphane Faure , et al.
Journal of Physics B: Atomic, Molecular and Optical Physics, 2020, 53 (22), pp.225207. ⟨10.1088/1361-6455/abaafc⟩
Journal articles hal-03001653v1
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Interaction of hydantoin with solar wind minority ions: O6+ and He2+

Julie Renoud , Suvasthika Indrajith , Alicja Domaracka , Patrick Rousseau , Patrick Moretto-Capelle , et al.
Physical Chemistry Chemical Physics, 2020, 22 (10), pp.5785-5796. ⟨10.1039/C9CP06230K⟩
Journal articles hal-02527292v1
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Threshold collision induced dissociation of pyrene cluster cations

Sébastien Zamith , Jean-Marc L'Hermite , Léo Dontot , Linjie Zheng , Mathias Rapacioli , et al.
Journal of Chemical Physics, 2020, 153 (5), pp.054311. ⟨10.1063/5.0015385⟩
Journal articles hal-02915964v1
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Hydrogen spillover in the Fischer‐Tropsch synthesis on carbon‐supported cobalt catalysts

Amel Ghogia , Simon Cayez , Bruno F Machado , Ange Nzihou , Philippe Serp , et al.
ChemCatChem, 2020, 12, pp.1117-1128. ⟨10.1002/cctc.201901934⟩
Journal articles hal-02397186v1
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A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Pierre-François Loos , Filippo Lipparini , Martial Boggio-Pasqua , Anthony Scemama , Denis Jacquemin
Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1711-1741. ⟨10.1021/acs.jctc.9b01216⟩
Journal articles hal-02403471v1
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Engineering Iron-Nickel Nanoparticles for Magnetically-Induced CO2 Methanation in Continuous Flow

Déborah de Masi , Juan Manuel Asensio , Pier-Francesco Fazzini , Lise-Marie Lacroix , Bruno Chaudret
Angewandte Chemie International Edition, In press, ⟨10.1002/anie.201913865⟩
Journal articles hal-02454700v1
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Ultra-Stable Magnetic Nanoparticles Encapsulated in Carbon for Magnetically Induced Catalysis

Luis Miguel Martinez-Pietro , Julien Marbaix , Juan Manuel Asensio , Christian Cerezo-Navarrete , Pier-Francesco Fazzini , et al.
ACS Applied Nano Materials, In press, ⟨10.1021/acsanm.0c01392⟩
Journal articles hal-02882916v1
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A Density-Based Basis-Set Incompleteness Correction for GW Methods

Pierre-François Loos , Barthélémy Pradines , Anthony Scemama , Emmanuel Giner , Julien Toulouse
Journal of Chemical Theory and Computation, 2020, 16 (2), pp.1018. ⟨10.1021/acs.jctc.9b01067⟩
Journal articles hal-02346969v1
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Étude numérique de la formation de domaines dans les biomembranes : des vésicules biphasiques aux récepteurs viraux.

Julie Cornet
Physique [physics]. Université Toulouse III - Paul Sabatier, 2020. Français. ⟨NNT : ⟩
Theses tel-03348187v1