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Etude par spectroscopie laser femtoseconde d'un base de l'ADN : la cytosine en solution aqueuse
E. Renault
,
V. Carré
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T. Gustavsson
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D. Garzella
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L. Nahon
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et al.
Jean Monnet, P. Laporte, F. Salin. Systèmes Femtosecondes, Presses de l'Université, pp.403, 2001
Book sections
hal-00136522v1
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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
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et al.
Journal articles
hal-01985588v1
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Geometries, electronic structures and physico-chemical properties of astatine species: An application of relativistic quantum mechanics
Dumitru-Claudiu Sergentu
Theoretical and/or physical chemistry. Université de Nantes, 2016. English. ⟨NNT : ⟩
Theses
tel-02473250v1
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Merging polyacenes and cationic helicenes: from weak to intense chiroptical properties in the far red region
Romain Duwald
,
Johann Bosson
,
Simon Pascal
,
Stephane Grass
,
Francesco Zinna
,
et al.
Journal articles
hal-02397237v1
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Photostable orange-red fluorescent unsymmetrical diketopyrrolopyrrole–BF 2 hybrids
David Young
,
Mariusz Tasior
,
Adele D. Laurent
,
Łukasz Dobrzycki
,
Michał Cyrański
,
et al.
Journal articles
hal-03006491v1
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Computational Insights into Charge Storage Mechanisms of Supercapacitors
Kui Xu
,
Hui Shao
,
Zifeng Lin
,
Céline Merlet
,
Guang Feng
,
et al.
Journal articles
hal-02955559v1
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On the Interplay between Charge‐Shift Bonding and Halogen Bonding
Serigne Sarr
,
Jérôme Graton
,
Gilles F Montavon
,
Julien Pilmé
,
Nicolas Galland
Journal articles
hal-02444757v1
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Modeling pH-zone refining countercurrent chromatography: A dynamic approach
Alexis Kotland
,
Sébastien Chollet
,
Jean-Marie Autret
,
Catherine Diard
,
Luc Marchal
,
et al.
Journal articles
hal-01994995v1
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Accumulative Charge Separation Inspired by Photosynthesis
Yann Pellegrin
,
Leif Hammarström
,
Susanne Karlsson
,
Julien Boixel
,
Yann Pelegrin
,
et al.
Journal articles
hal-03029846v1
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Ethylene glycol intercalation in smectites. Molecular dynamics simulation studies
Marek Szczerba
,
Zenon Klapyta
,
Andrey G. Kalinichev
Journal articles
in2p3-01066243v1
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Microstructure and crystallographic properties of Cu77Zn21 alloy under the effect of heat treatment
L. Babouri
,
K. Belmokre
,
A. Kabir
,
A. Abdelouas
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R. Khettabi
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et al.
Journal articles
hal-02278537v1
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Identifying the Interactions That Allow Separation of O2 from N2 on the Open Iron Sites of Fe2(dobdc)
Pragya Verma
,
Rémi Maurice
,
Donald G. Truhlar
Journal articles
in2p3-01250172v1
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Hydration-induced ground-state change of AtO+: A relativistic and multiconfigurational wave function theory study
D.-C. Sergentu
,
F. Réal
,
N. Galland
,
Rémi Maurice
TACC 2016, Aug 2016, Seattle, United States
Conference papers
in2p3-01361872v1
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Investigation of a new “N2S2O2” chelating agent with high Po(IV) affinity
Ali Younes
,
Gilles F Montavon
,
Sébastien G Gouin
,
Emy André-Joyaux
,
Roxane Peumery
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et al.
Journal articles
hal-01536735v1
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Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR and GCMD Simulations
Narasimhan Loganathan
,
Geoffrey M. Bowers
,
A. Ozgur Yazaydin
,
Herbert Todd Schaef
,
John Loring
,
et al.
Journal articles
in2p3-01891525v1
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New heteroleptic bis-phenanthroline copper(I) complexes with dipyridophenazine or imidazole fused phenanthroline ligands: spectral, electrochemical, and quantum chemical studies
Y. Pellegrin
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M. Sandroni
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E. Blart
,
A. Planchat
,
Michel Evain
,
et al.
Journal articles
hal-00725630v1
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Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
Alejandro A. Franco
Journal articles
hal-00838007v1
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Polymer Electrolyte Fuel Cells: Science, Applications and Challenges
Alejandro A. Franco
Books
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Internal energy distribution in electrospray ionization: Towards the evaluation of a thermal-like distribution from the multiplecollision model
David Rondeau
,
László Drahos
,
Károly Vékey
Journal articles
istex
hal-01122008v1
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Effective bond orders from two-step spin-orbit coupling approaches: The I2, At2 , IO+, and AtO+ case studies
Rémi Maurice
,
Florent Réal
,
Andre Severo Pereira Gomes
,
Valérie Vallet
,
Gilles F Montavon
,
et al.
Journal articles
in2p3-01123856v1
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Scandium complexes : physico-chemical study and evaluation of stability in vitro and in vivo for nuclear medicine application
Rabha Kerdjoudj
Theoretical and/or physical chemistry. Ecole des Mines de Nantes, 2014. English. ⟨NNT : 2014EMNA0191⟩
Theses
tel-01148405v1
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Inverse versus normal dithienylethenes: computational investigation of the photocyclization reaction
A. Perrier
,
S. Aloïse
,
M. Olivucci
,
D. Jacquemin
Journal articles
hal-00844385v1
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The photochemistry of inverse dithienylethene switches understood
S. Aloïse
,
R. Yibin
,
I. Hamdi
,
G. Buntinx
,
Perrier A.
,
et al.
Journal articles
hal-01140864v1
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Tris(2,2,2-trifluoroethyl) phosphite as an electrolyte additive for high-voltage lithium-ion batteries using lithium-rich layered oxide cathode
J. Pires
,
A. Castets
,
L. Timperman
,
J. Santos-Peña
,
E. Dumont
,
et al.
Journal articles
hal-01560420v1
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Tools for predicting the nature and magnitude of magnetic anisotropy in transition metal complexes: Application to Co(II) complexes
Benjamin Cahier
,
Rémi Maurice
,
Hélène Bolvin
,
Talal Mallah
,
Nathalie Guihéry
Journal articles
in2p3-01351335v1
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Versatile Approach Combining Theoretical and Experimental Aspects of Raman Spectroscopy To Investigate Battery Materials: The Case of the LiNi0.5Mn1.5O4 Spinel
Lucien Boulet-Roblin
,
Claire Villeveille
,
Philippe Borel
,
Cecile Tessier
,
Petr Novak
,
et al.
Journal articles
hal-01351352v1
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Cation adsorption, hydrogen bonding structure and dynamics at the clay-water interface: MD simulations with new models of muscovite and montmorillonite
Narasimhan Loganathan
,
Brice F. Ngouana-Wakou
,
Andrey G. Kalinichev
Conference papers
in2p3-01577703v1
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Cs+ adsorption on hydrated surfaces of illite, smectite, and interstratified illite/smectite clays: Molecular dynamics simulations
Andrey G. Kalinichev
,
N. Loganathan
,
Brice F. Ngouana-Wakou
,
Zongyuan Chen
,
Gilles F Montavon
6th International Conference "Clays in Natural and Engineered Barriers for Radioactive Waste Confinement, Mar 2015, Brussels, Belgium
Conference poster
in2p3-01577722v1
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Structure and Hydrogen Bonding in Supercritical H2O-NaCl Solutions: IR and Raman Vibrational Spectroscopy vs Molecular Dynamics Simulations
Andrey G. Kalinichev
Journée solvatation dans les liquides, Université de Lille 1, Mar 2016, Lille, France
Conference papers
in2p3-01577735v1
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Hydrophobicity of smectite surfaces probed by molecular dynamics simulations
Marek Szczerba
,
Andrey G. Kalinichev
16th International Clay Conference, AIPEA, Jul 2017, Granada, Spain
Conference papers
in2p3-01577740v1
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