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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Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4- b ]thieno[3,2- e ]pyridine (TTP) derivatives: theoretical insights
Laura Le Bras
,
Karen Chaitou
,
Stéphane Aloïse
,
Carlo Adamo
,
Aurélie Perrier
Journal articles
hal-03573516v1
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Red‐emitting tetraphenylethylene derivative with aggregation‐induced enhanced emission for luminescent solar concentrators: A combined experimental and density functional theory study
Cosimo Micheletti
,
Qinfan Wang
,
Francesco Ventura
,
Michele Turelli
,
Ilaria Ciofini
,
et al.
Journal articles
hal-03855991v1
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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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Development of a QSPR method for the prediction of chemicals explosibility
Guillaume Fayet
,
Patricia Rotureau
,
Laurent Joubert
,
Carlo Adamo
ACS National Meeting , Apr 2008, La Nouvelle-Orléans, United States
Conference papers
ineris-00970344v1
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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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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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Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description
Ciro A. Guido
,
Denis Jacquemin
,
Carlo Adamo
,
Benedetta Mennucci
Journal articles
hal-02141599v1
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Accuracy of TD-DFT Geometries: A Fresh Look
Eric Bremond
,
Marika Savarese
,
Carlo Adamo
,
Denis Jacquemin
Journal articles
hal-02140938v1
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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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Predicting the thermal stability of nitroaromatic compounds using chemoinformatic tools
Guillaume Fayet
,
Alberto del Rio
,
Patricia Rotureau
,
Laurent Joubert
,
Carlo Adamo
Journal articles
istex
ineris-00963310v1
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Reproduction et environnement
Carlo Adamo
,
Jean-Philippe Antignac
,
Jacques Auger
,
Patrick Balaguer
,
Déborah Bourc’his
,
et al.
[Rapport de recherche] Institut national de la santé et de la recherche médicale (INSERM). 2011, Paris : Inserm : Éditions EDP Sciences (ISSN 1264-1782) / 735 p
Reports
inserm-02102503v1
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Prediction of thermal stability of organic peroxides for REACH
Patricia Rotureau
,
Vinca Prana
,
Guillaume Fayet
,
D. Andre
,
Carlo Adamo
16. International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2014) , Jun 2014, Milan, Italy. pp.63
Conference papers
ineris-01855533v1
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A general density-based index to analyze charge transfer phenomena: from models to butterfly molecules
Léon Huet
,
Anna Perfetto
,
Francesco Muniz-Miranda
,
Marco Campetella
,
Carlo Adamo
,
et al.
Journal articles
hal-02878834v1
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Probing the performances of HISS functionals for the description of excited states of molecular systems
Romain Paulino Neto
,
Denis Jacquemin
,
Carlo Adamo
,
Ilaria Ciofini
Journal articles
istex
hal-02142399v1
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TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
Denis Jacquemin
,
Eric Bremond
,
Aurélien Planchat
,
Ilaria Ciofini
,
Carlo Adamo
Journal articles
hal-02143166v1
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Does the gradient-regulated connection improve the description of correlated metal bond properties?
Rola Mostafa
,
Eric Brémond
,
Carlo Adamo
,
Ilaria Ciofini
,
Christophe Morell
,
et al.
Journal articles
hal-01937247v1
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Theoretical approach to better understand industrial risks linked to the incompatibilities of ammonium nitrate
Stefania Cagnina
,
Patricia Rotureau
,
Guillaume Fayet
,
Carlo Adamo
10. Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014) , Oct 2014, Santiago, Chile
Conference papers
ineris-01855596v1
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Theoretical and experimental study of the reaction between ammonium nitrate and sodium salts
Stefania Cagnina
,
Patricia Rotureau
,
Shanti Singh
,
Richard Turcotte
,
Guillaume Fayet
,
et al.
Journal articles
ineris-01863107v1
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Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?
Agisilaos Chantzis
,
Adele D. Laurent
,
Carlo Adamo
,
Denis Jacquemin
Journal articles
hal-01389030v1
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First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives
Frédéric Labat
,
Tangui Le Bahers
,
Ilaria Ciofini
,
Carlo Adamo
Journal articles
hal-01899241v1
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