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Domaines : chim.theo

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.
Chemical Communications, 2018, 54 (47), pp.5988-5991. ⟨10.1039/c8cc01388h⟩
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
Physical Chemistry Chemical Physics, 2017, 19 (40), pp.27765-27778. ⟨10.1039/C7CP05532C⟩
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.
Journal of Structural Chemistry, 2019, 60 (3), pp.412-419. ⟨10.1134/S0022476619030090⟩
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
Dalton Transactions, 2017, 46 (2), pp.378-395. ⟨10.1039/C6DT04207D⟩
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.
Inorganic Chemistry, 2020, 59, pp.1785 - 1803. ⟨10.1021/acs.inorgchem.9b03003⟩
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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (37), 11 p. ⟨10.1007/s00214-018-2216-1⟩
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.
ENERGY & ENVIRONMENTAL MATERIALS, 2020, 3 (3), pp.235-246. ⟨10.1002/eem2.12124⟩
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.
Nanoscale, 2020, 12 (35), pp.18079-18090. ⟨10.1039/D0NR04425C⟩
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
Surface and Interface Analysis, 2018, 51 (12), pp.1184-1193. ⟨10.1002/sia.6606⟩
Article dans une revue hal-02349832v1

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

Simulation vs. Understanding: A Tension, in Quantum Chemistry and Beyond. Part C. Toward Consilience

Roald Hoffmann , Jean-Paul Malrieu
Angewandte Chemie International Edition, 2020, 59 (33), pp.13694-13710. ⟨10.1002/anie.201910285⟩
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.
Plasma Sources Science and Technology, 2019, 28 (9), pp.095008. ⟨10.1088/1361-6595/ab3a17⟩
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.
Plasma Sources Science and Technology, 2020, 29 (2), pp.025004. ⟨10.1088/1361-6595/ab5f42⟩
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.
Science of the Total Environment, 2020, 723, pp.138088. ⟨10.1016/j.scitotenv.2020.138088⟩
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
New Journal of Chemistry, 2011, 35 (6), pp.1254. ⟨10.1039/C0NJ00976H⟩
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.
Amino Acids, 2021, 53 (4), pp.621-633. ⟨10.1007/s00726-021-02967-z⟩
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
Physical Review Letters, 2007, 99 (15), pp.153001-153004. ⟨10.1103/PhysRevLett.99.153001⟩
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
Journal of Chemical Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
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
Journal of Chemical Physics, 2009, 130 (2), pp.024301. ⟨10.1063/1.3054709⟩
Article dans une revue hal-00875603v1

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
Journal of Chemical Physics, 2019, 151 (14), pp.144118. ⟨10.1063/1.5122976⟩
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
Flow, Turbulence and Combustion, 2019, 103 (3), pp.751-771. ⟨10.1007/s10494-019-00033-z⟩
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
Journal of Chemical Physics, 2018, 148 (18), pp.184105. ⟨10.1063/1.5025942⟩
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
Recent Progress in Quantum Monte Carlo, 1234, ACS Publications, pp.15-46, 2016, 9780841231795. ⟨10.1021/bk-2016-1234.ch002⟩
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.
Molecular Physics, 2019, pp.13 P. ⟨10.1080/00268976.2019.1615646⟩
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
Physical Chemistry Chemical Physics, 2019, 21, pp.6080-6086. ⟨10.1039/C8CP07159D⟩
Article dans une revue hal-02128292v1

Interaction of Metamitron and Fenhexamid with Ca2+‐ Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study

Bastien Belzunces , Sophie Hoyau , Fabienne Bessac
Journal of Computational Chemistry, 2019, 40 (14), pp.1449-1462. ⟨10.1002/jcc.25799⟩
Article dans une revue hal-02129595v1