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Multidimensional Charge Transfer in Metal Molecule Reactions Induced in Clusters
J.-M. Mestdagh
,
Fernand Spiegelman
,
Eric Gloaguen
,
M. Collier
,
M.-A. Gaveau
,
et al.
STEREODYNAMICS, Nov 2006, Arcachon, France
Communication dans un congrès
hal-00128700v1
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Dynamique moléculaire ab initio en base locale : principes et applications.
Christophe Raynaud
Autre. Université Paul Sabatier - Toulouse III, 2005. Français. ⟨NNT : ⟩
Thèse
tel-00079109v1
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Towards an atomistic understanding of disordered carbon electrode materials
Volker L Deringer
,
Céline Merlet
,
Yuchen Hu
,
Tae Hoon Lee
,
John A Kattirtzi
,
et al.
Article dans une revue
hal-01985588v1
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Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes
Isabelle M. Dixon
,
Jean-Louis Heully
,
Fabienne Alary
,
Elliott I.P. Paul
Article dans une revue
hal-01622130v1
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Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters
Ibtissam Saouli
,
Sylvain Landron
,
Berislav Peric
,
Ahmed Boutarfaia
,
Cassandre Kouvatas
,
et al.
Article dans une revue
hal-02136446v1
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Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment
Lucy Cusinato
,
Iker Del rosal
,
Romuald Poteau
Article dans une revue
hal-01961183v1
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Unravelling the Mechanism of Excited State Interligand Energy Transfer and the Engineering of Dual-Emission in [Ir(C^N) 2 (N^N)] + Complexes
Paul A Scattergood
,
Anna M Ranieri
,
Luke Charalambou
,
Adrian Comia
,
Daniel a W Ross
,
et al.
Article dans une revue
hal-02483005v1
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DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations
Adrien Soupart
,
Isabelle M. Dixon
,
Fabienne Alary
,
Jean-Louis Heully
Article dans une revue
hal-01741478v1
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Computational Insights into Charge Storage Mechanisms of Supercapacitors
Kui Xu
,
Hui Shao
,
Zifeng Lin
,
Céline Merlet
,
Guang Feng
,
et al.
Article dans une revue
hal-02955559v1
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How interface properties control the equilibrium shape of core–shell Fe–Au and Fe–Ag nanoparticles
Ségolène Combettes
,
Julien Lam
,
Patrizio Benzo
,
Anne Ponchet
,
Marie-José Casanove
,
et al.
Article dans une revue
hal-02989677v1
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Accurate evaluations of both porosity and tortuosity of anodic films grown on rolled AA 1050 and on rolled or machined AA 2024 T3
Kévin Giffard
,
Laurent Arurault
,
Christine Blanc
,
Dung Di Caprio
Article dans une revue
hal-02349832v1
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Nuclear Magnetic Resonance Relaxivities: Investigations of Ultrahigh-Spin Lanthanide Clusters from 10 MHz to 1.4 GHz
Julyana Machado
,
Amer Baniodeh
,
Annie Powell
,
Burkhard Luy
,
Steffen Krämer
,
et al.
ChemPhysChem, 2014, 15 (16), pp.3608-3613
Article dans une revue
hal-01992173v1
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Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience
Roald Hoffmann
,
Jean-Paul Malrieu
Article dans une revue
hal-02937870v1
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Mobility and dissociation of electronically excited Kr2+ ions in cold krypton plasma
Cyril van de Steen
,
Malika Benhenni
,
René Kalus
,
Rajko Ćosić
,
Florent X. Gadéa
,
et al.
Article dans une revue
hal-02308452v1
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Relaxation of electronic excitations in Kr-2(+) ions in cold krypton plasma
Cyril van de Steen
,
Malika Benhenni
,
René Kalus
,
Rajko Ćosić
,
Florent X. Gadéa
,
et al.
Article dans une revue
hal-02512355v1
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Diagenetic production, accumulation and sediment-water exchanges of methylmercury in contrasted sediment facies of Lake Titicaca (Bolivia)
Stéphane Guédron
,
Stéphane Audry
,
Dario C. Acha
,
Sylvain Bouchet
,
David Point
,
et al.
Article dans une revue
hal-02543070v1
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Binuclear heterometallic M(iii)–Mn(ii) (M = Fe, Cr) oxalate-bridged complexes associated with a bisamidinium dication: a structural and magnetic study
Catalin Maxim
,
Sylvie Ferlay
,
Cyrille Train
Article dans une revue
hal-02301251v1
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A theoretical and experimental case study of the hydrogen bonding predilection of S-methylcysteine
Venkateswara Rao Mundlapati
,
Zeynab Imani
,
Gildas Goldsztejn
,
Eric Gloaguen
,
Valérie Brenner
,
et al.
Article dans une revue
hal-03186714v1
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Multireference quantum Monte Carlo study of the O4 molecule.
Michel Caffarel
,
Ramón Hernández-Lamoneda
,
Anthony Scemama
,
Alejandro Ramírez-Solís
Article dans une revue
hal-00875614v1
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Selected configuration interaction dressed by perturbation
Yann Garniron
,
Anthony Scemama
,
Emmanuel Giner
,
Michel Caffarel
,
Pierre-François Loos
Article dans une revue
hal-01858534v1
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A theoretical study of linear beryllium chains: full configuration interaction.
Valentina Vetere
,
Antonio Monari
,
Anthony Scemama
,
Gian Luigi Bendazzoli
,
Stefano Evangelisti
Article dans une revue
hal-00875603v1
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Theoretical description of interstellar ices from a multimethod approach
Eric Michoulier
,
Joelle Mascetti
,
Jennifer A. Noble
,
Céline Toubin
,
Aude Simon
Atelier-glaces : Les glaces astrophysiques: observations, modèles, expériences de laboratoires, Oct 2019, Paris, France
Communication dans un congrès
hal-02305382v1
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Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Article dans une revue
hal-02289341v2
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Impact of the acoustic forcing level on the transfer matrix of a turbulent swirling combustor with and without flame
R Gaudron
,
Marco Gatti
,
Clément Mirat
,
Thierry Schuller
Article dans une revue
hal-02512043v1
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Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods
Nadia Ben Amor
,
Sophie Hoyau
,
Daniel Maynau
,
Valerie Brenner
Article dans une revue
hal-01802401v1
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Using CIPSI nodes in diffusion Monte Carlo
Michel Caffarel
,
Thomas Applencourt
,
Emmanuel Giner
,
Anthony Scemama
Chapitre d'ouvrage
hal-01539067v1
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Electronic Structure and Molecular Dynamics Applications of Carbon Nanotubes
Stefano Battaglia
Theoretical and/or physical chemistry. Université Paul Sabatier - Toulouse III; Università degli studi (Pérouse, Italie), 2018. English. ⟨NNT : 2018TOU30341⟩
Thèse
tel-02479457v1
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Distributed Gaussian orbitals for molecular calculations: application to simple systems
Stefano Battaglia
,
David Bouet
,
Alexis Lecoq
,
Stefano Evangelisti
,
Noelia Faginas Lago
,
et al.
Article dans une revue
hal-02156091v1
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Tuning the magnetic properties of beryllium chains
Stefano Battaglia
,
Noelia Faginas Lago
,
Thierry Leininger
,
Stefano Evangelisti
Article dans une revue
hal-02128292v1
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Interaction of Metamitron and Fenhexamid with Ca2+‐ Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study
Bastien Belzunces
,
Sophie Hoyau
,
Fabienne Bessac
Article dans une revue
hal-02129595v1
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