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Structure: Internal structure identifier : 127773
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Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy

C.A. Guido , P. Cortona , C. Adamo
Journal of Chemical Physics, 2014, 140, pp.104101. ⟨10.1063/1.4867007⟩
Journal articles hal-01053347v1

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

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.
ChemElectroChem, 2017, 4 (10), pp.2618 - 2625. ⟨10.1002/celc.201700495⟩
Journal articles hal-01630180v1

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

Oxide hole blocking selective contacts in perovskite solar cells

Bruno Viana , Thierry Pauporte , P. Wang , M. Ulfa , Z. Shao
SPIE PW, Feb 2018, San Francisco, United States. pp.88, ⟨10.1117/12.2294941⟩
Conference poster hal-02303427v1

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
Advanced Functional Materials, 2011, 21 (18), pp.3564 - 3572. ⟨10.1002/adfm.201100258⟩
Journal articles istex hal-01899235v1

Exploring AgBixI3x+1 semiconductor thin films for lead-free perovskite solar cells

Z. Shao , T. Le Mercier , M.B. Madec , Th. Pauporté
Materials & Design, 2018, 141, pp.81-87. ⟨10.1016/j.matdes.2017.12.036⟩
Journal articles hal-02357560v1

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Ilaria Ciofini , Carlo Adamo , Henry Chermette
Chemical Physics, 2005, 309 (1), pp.67 - 76. ⟨10.1016/j.chemphys.2004.05.034⟩
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.
Chemical Science, 2017, 8 (7), pp.4978-4986. ⟨10.1039/C6SC05624E⟩
Journal articles hal-01513382v1

Electrochemical Behavior of Stainless Steels for Sudomotor Dysfunction Applications

A. Calmet , N. Vejar , X. Gonzalez , M. Sancy , A. Ringuedé , et al.
Electroanalysis, 2018, 30 (1), pp.162-169. ⟨10.1002/elan.201700464⟩
Journal articles hal-03919366v1

In-silico calculations as a helpful tool for designing new extractants in liquid-liquid extraction

A. Chagnes , A. Moncomble , G. Cote
Solvent Extraction and Ion Exchange, 2013, 31, pp.499 - 518. ⟨10.1080/07366299.2013.775884⟩
Journal articles hal-00860863v1

Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach

Aude Giard , Bertrand Xerri , Ilaria Ciofini , Dorothée Berthomieu
Chemical Physics Letters, 2014, 614 (44), pp.226. ⟨10.1016/j.cplett.2014.09.039⟩
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 of Hazardous Materials, 2009, 171 (1-3), pp.845-850. ⟨10.1016/j.jhazmat.2009.06.088⟩
Journal articles ineris-00961948v1

Oxidation mechanism of diethyl ether : a complex process for a simple molecule

Stefania Di Tommaso , Patricia Rotureau , Orlando Crescenzi , Carlo Adamo
Physical Chemistry Chemical Physics, 2011, 13 (32), pp.14636-14645. ⟨10.1039/c1cp21357a⟩
Journal articles ineris-00963321v1

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

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

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

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
Process Safety Progress, 2010, 29 (4), pp.359-371. ⟨10.1002/prs.10379⟩
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 of Loss Prevention in the Process Industries, 2013, 26 (6), pp.1100-1105. ⟨10.1016/j.jlp.2013.04.008⟩
Journal articles ineris-00961813v1

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 of Chemical Theory and Computation, 2013, 9 (6), pp.2749-2760. ⟨10.1021/ct4000795⟩
Journal articles hal-02142462v1

Surface-dependent oxidation of H 2 on CeO 2 surfaces

T. Desaunay , G. Bonura , V. Chiodo , S. Freni , J.-P. Couzinie , et al.
Chinese Journal of Catalysis, 2013, 297, pp.193-201. ⟨10.1016/j.jcat.2012.10.011⟩
Journal articles hal-02489695v1

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 of Chemical Theory and Computation, 2012, 8 (4), pp.1255-1259. ⟨10.1021/ct200721d⟩
Journal articles hal-02142697v1

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

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

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.
Journal of Nanoparticle Research, 13 (11), pp.5669 - 5675, 2011, ⟨10.1007/s11051-011-0334-y⟩
Proceedings istex hal-04188819v1

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.
physica status solidi (a), 2012, 209 (6), pp.1090-1095. ⟨10.1002/pssa.201127712⟩
Journal articles istex hal-04184044v1

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.
ECS Transactions, 2013, 57 (1), pp.983-990. ⟨10.1149/05701.0983ecst⟩
Journal articles hal-02263473v1

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 of Materials Chemistry A, 2015, 3 (19), pp.10498-10503. ⟨10.1039/C5TA00861A⟩
Journal articles hal-02268875v1