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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
Chemical Physics, 2005, 309 (1), pp.67 - 76. ⟨10.1016/j.chemphys.2004.05.034⟩
Journal articles istex hal-01906926v1

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
Physical Chemistry Chemical Physics, 2019, 21 (1), pp.46-56. ⟨10.1039/C8CP04730H⟩
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.
Aggregate, 2022, 3 (2), pp.1501-1511. ⟨10.1002/agt2.188⟩
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 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

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

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

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

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 of Chemical Theory and Computation, 2015, 11 (12), pp.5782-5790. ⟨10.1021/acs.jctc.5b00679⟩
Journal articles hal-02141599v1

Accuracy of TD-DFT Geometries: A Fresh Look

Eric Bremond , Marika Savarese , Carlo Adamo , Denis Jacquemin
Journal of Chemical Theory and Computation, 2018, 14 (7), pp.3715-3727. ⟨10.1021/acs.jctc.8b00311⟩
Journal articles hal-02140938v1

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

Predicting the thermal stability of nitroaromatic compounds using chemoinformatic tools

Guillaume Fayet , Alberto del Rio , Patricia Rotureau , Laurent Joubert , Carlo Adamo
Molecular Informatics, 2011, 30 (6-7), pp.623-634. ⟨10.1002/minf.201000077⟩
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

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 of Chemical Theory and Computation, 2020, ⟨10.1021/acs.jctc.0c00296⟩
Journal articles hal-02878834v1

Probing the performances of HISS functionals for the description of excited states of molecular systems

Romain Paulino Neto , Denis Jacquemin , Carlo Adamo , Ilaria Ciofini
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (11), ⟨10.1007/s00214-013-1396-y⟩
Journal articles istex hal-02142399v1

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 of Chemical Theory and Computation, 2011, 7 (6), pp.1882-1892. ⟨10.1021/ct200259k⟩
Journal articles hal-02143166v1

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.
International Journal of Quantum Chemistry, 2019, pp.e25831. ⟨10.1002/qua.25831⟩
Journal articles hal-01937247v1

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.
Industrial and engineering chemistry research, 2016, 55 (47), pp.12183-12190. ⟨10.1021/acs.iecr.6b02834⟩
Journal articles ineris-01863107v1

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 of Chemical Theory and Computation, 2013, 9 (10), pp.4517-4525. ⟨10.1021/ct400597f⟩
Journal articles hal-01389030v1

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

Frédéric Labat , Tangui Le Bahers , Ilaria Ciofini , Carlo Adamo
Accounts of Chemical Research, 2012, 45 (8), pp.1268 - 1277. ⟨10.1021/ar200327w⟩
Journal articles hal-01899241v1