Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
C.A. Guido
,
P. Cortona
,
C. Adamo
Journal articles
hal-01053347v1
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Kinetics of surface dissolution: A coupled thermodynamics-climatic approach for Titan and the Earth
T. Cornet
,
Daniel Cordier
,
T. Le Bahers
,
Olivier Bourgeois
,
Cyril Fleurant
,
et al.
European Geosciences Union General Assembly (EGU), Vienna, April 2014. , Apr 2014, Vienna, Austria
Conference papers
hal-00959791v1
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Solvent-Templated Electrodeposition of Mesoporous Nickel Oxide Layers for Solar Cell Applications
Sana Koussi-Daoud
,
Aurélien Planchat
,
Adèle Renaud
,
Yann Pellegrin
,
Fabrice Odobel
,
et al.
Journal articles
hal-01630180v1
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Low temperature electrodeposition of silicon layers
Bruno Viana
,
Thierry Pauporte
,
S. Qi
Oxide-based Materials and Devices IX , Jan 2018, San Francisco, France. SPIE, pp.89,
⟨10.1117/12.2294944⟩
Conference poster
hal-02303417v1
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Oxide hole blocking selective contacts in perovskite solar cells
Bruno Viana
,
Thierry Pauporte
,
P. Wang
,
M. Ulfa
,
Z. Shao
Conference poster
hal-02303427v1
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Wavelength-Emission Tuning of ZnO Nanowire-Based Light-Emitting Diodes by Cu Doping: Experimental and Computational Insights
Oleg Lupan
,
Thierry Pauporte
,
Tangui Le Bahers
,
Bruno Viana
,
Ilaria Ciofini
Journal articles
istex
hal-01899235v1
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Exploring AgBixI3x+1 semiconductor thin films for lead-free perovskite solar cells
Z. Shao
,
T. Le Mercier
,
M.B. Madec
,
Th. Pauporté
Journal articles
hal-02357560v1
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Self-interaction error in density functional theory: a mean-field correction for molecules and large systems
Ilaria Ciofini
,
Carlo Adamo
,
Henry Chermette
Journal articles
istex
hal-01906926v1
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Comparison of structural dynamics and coherence of d–d and MLCT light-induced spin state trapping
S. Zerdane
,
Liam Wilbraham
,
Marco Cammarata
,
Olga Iasco
,
Eric Rivière
,
et al.
Journal articles
hal-01513382v1
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Electrochemical Behavior of Stainless Steels for Sudomotor Dysfunction Applications
A. Calmet
,
N. Vejar
,
X. Gonzalez
,
M. Sancy
,
A. Ringuedé
,
et al.
Journal articles
hal-03919366v1
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In-silico calculations as a helpful tool for designing new extractants in liquid-liquid extraction
A. Chagnes
,
A. Moncomble
,
G. Cote
Journal articles
hal-00860863v1
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Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach
Aude Giard
,
Bertrand Xerri
,
Ilaria Ciofini
,
Dorothée Berthomieu
Journal articles
hal-01081090v1
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A mechanistic and experimental study of the diethyl ether oxidation
Carlo Adamo
,
Patricia Rotureau
,
Stefania Di Tommaso
,
Wassila Benaissa
,
Peggy Gruez
AIChE Spring Meeting 2012 & 8. Global Congress on Process Safety (GCPS) , Apr 2012, Houston, United States. pp.NC
Conference papers
ineris-00976232v1
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On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations
Guillaume Fayet
,
Patricia Rotureau
,
Laurent Joubert
,
Carlo Adamo
Journal articles
ineris-00961948v1
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Oxidation mechanism of diethyl ether : a complex process for a simple molecule
Stefania Di Tommaso
,
Patricia Rotureau
,
Orlando Crescenzi
,
Carlo Adamo
Journal articles
ineris-00963321v1
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Etude théorique et expérimentale de l'auto-oxydation de l'éther éthylique
Patricia Rotureau
,
Stefania Di Tommaso
,
Alexis Vignes
,
Wassila Benaissa
,
Carlo Adamo
13. Congrès de la Société Française de Génie des Procédés "Des procédés au service du produit au coeur de l'Europe" (SFGP 2011) , Nov 2011, Lille, France
Conference papers
ineris-00970900v1
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Prediction of physico-chemical properties in the context of the French PREDIMOL project
Patricia Rotureau
,
Guillaume Fayet
,
Vinca Prana
,
C. Nieto-Draghi
,
Carlo Adamo
,
et al.
15. International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR 2012) , Jun 2012, Tallinn, Estonia
Conference papers
ineris-00971007v1
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Prediction of impact sensivity of nitro energetic compounds using QSPR approaches
Vinca Prana
,
Guillaume Fayet
,
Patricia Rotureau
,
Carlo Adamo
14. Seminar on New Trends in Research of Energetic Materials (NTREM) , Apr 2011, Pardubice, Czech Republic. pp.305-315
Conference papers
ineris-00970774v1
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Predicting the physico-chemical properties of chemicals based on QSPR models
Guillaume Fayet
,
Vinca Prana
,
Carlo Adamo
,
Patricia Rotureau
9. European congress of chemical engineering (ECCE 9) , Apr 2013, La Haye, Netherlands
Conference papers
ineris-00971124v1
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Predicting explosibility properties of chemicals from quantitative structure-property relationships
Guillaume Fayet
,
Patricia Rotureau
,
Laurent Joubert
,
Carlo Adamo
Journal articles
ineris-00961753v1
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On the development of QSPR models for regulatory frameworks : The heat of decomposition of nitroaromatics as a test case
Guillaume Fayet
,
Patricia Rotureau
,
Carlo Adamo
Journal articles
ineris-00961813v1
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Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT
Azzam Charaf-Eddin
,
Aurélien Planchat
,
Benedetta Mennucci
,
Carlo Adamo
,
Denis Jacquemin
Journal articles
hal-02142462v1
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Surface-dependent oxidation of H 2 on CeO 2 surfaces
T. Desaunay
,
G. Bonura
,
V. Chiodo
,
S. Freni
,
J.-P. Couzinie
,
et al.
Journal articles
hal-02489695v1
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Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines
Denis Jacquemin
,
Yan Zhao
,
Rosendo Valero
,
Carlo Adamo
,
Ilaria Ciofini
,
et al.
Journal articles
hal-02142697v1
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On density based indexes developed to understand charge transfer transitions
Tangui Le Bahers
,
Ivan Rivalta
,
Ilaria Ciofini
,
Carlo Adamo
International Conference on Density Functional Theory and its Applications , Sep 2013, Durham, United Kingdom
Conference poster
hal-02074855v1
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A mechanistic and kinetic study of the DEE oxidation
Stefania Di Tommaso
,
Patricia Rotureau
,
B. Sirjean
,
P.A. Glaude
,
R. Fournet
,
et al.
7. International conference on chemical kinetics , Jul 2011, Cambridge, United States
Conference papers
ineris-00970891v1
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La0.7Sr0.3MnO3 thin films on SrTiO3 and CaTiO3 buffered Si substrates: structural, static, and dynamic magnetic properties
M. Belmeguenai
,
S. Mercone
,
C. Adamo
,
T. Chauveau
,
L. Méchin
,
et al.
Proceedings
istex
hal-04188819v1
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Epitaxial La 0.7 Sr 0.3 MnO 3 thin films grown on SrTiO 3 buffered silicon substrates by reactive molecular-beam epitaxy
L. Méchin
,
C. Adamo
,
S. Wu
,
B. Guillet
,
S. Lebargy
,
et al.
Journal articles
istex
hal-04184044v1
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Atomic Layer Deposition, a Key Technique for Processing Thin-Layered SOFC Materials - Case Of Epitaxial Thin Layers of CeO2 Catalyst
A. Marizy
,
T. Desaunay
,
D. Chery
,
Pascal Roussel
,
A. Ringuedé
,
et al.
Journal articles
hal-02263473v1
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Atomic layer deposition of epitaxial CeO 2 thin layers for faster surface hydrogen oxidation and faster bulk ceria reduction/reoxidation
Adrien Marizy
,
Pascal Roussel
,
Armelle Ringuedé
,
Michel Cassir
Journal articles
hal-02268875v1
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