Quantum chemical prediction of standard formation enthalpies of uranyl nitrates and its degradation products
Mohamad Saab
,
Florent Réal
,
Martin Šulka
,
François Virot
,
Laurent Cantrel
et al.
The 47èmes Journées des Actinides , Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland, Mar 2017, Karpacz, Poland
Conference papers
hal-01486181v1
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A consistent molecular model to predict the behaviors of early tetravalent actinides in aqueous solution: from thorium to plutonium
Eléonor Acher
,
Michel Masella
,
Valérie Vallet
,
Florent Réal
16th International Conference on the Chemistry and Migration Behaviour of Actinides and Fission Products in the Geosphere , Sep 2017, Barcelona, Spain
Conference papers
hal-01486658v1
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On the Multi-Reference Nature of Plutonium Oxides: PuO2 2+ , PuO2 , PuO3 and PuO2 (OH)2
Katharina Boguslawski
,
Florent Réal
,
Paweł Tecmer
,
Corinne Dupperouzel
,
André Severo Pereira Gomes
et al.
Journal articles
hal-01435717v1
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Exploring excited state potential energy profile and luminescence properties of uranyl-based complexes by TRLFS and ab initio method
Valérie Vallet
,
Hanna Oher
,
Florent Réal
,
Thomas Vercouter
,
André Severo Pereira Gomes
et al.
29th Rare Earth Research Conference (RERC29) , Jun 2022, Philadelphia, United States
Conference papers
hal-03630579v1
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Carbon-Sulfur Bond Strength in Methanesulfinate and Benzenesulfinate Ligands Directs Decomposition of Np(V) and Pu(V) Coordination Complexes
Valérie Vallet
,
Yu Gong
,
Mohammad Saab
,
Florent Réal
,
John Gibson
et al.
Journal articles
hal-02486581v1
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Fully relativistic computation on the electronic structure of I2 and I2 +
Xiang Yuan
JTMS 2020 : Journées "Théorie, Modélisation et Simulation" , Nov 2020, Visioconférence, France.
, 2020
Conference poster
hal-03010120v1
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New generation of composite substrates based on a layer of LiTaO3 on silicon for surface acoustic waves components
Alexandre Clairet
,
Emilie Courjon
,
Thierry Laroche
,
Florent Bernard
,
Alexandre Raveski
et al.
Conference papers
hal-03231876v1
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Perturbation Theory Treatment of Spin–Orbit Coupling II: A Coupled Perturbed Kohn–Sham Method
Jacques Desmarais
,
Alessandro Erba
,
Jean-Pierre Flament
,
Bernard Kirtman
Journal articles
hal-03324105v1
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Molecular dynamics investigation of the influence of surfactants on halogens propensity at the air-water interface
Rawan Abouhaidar
,
Céline Toubin
,
Denis Duflot
Journées plénières 2022 du GDR EMIE , Jun 2022, Dunkerque, France
Conference papers
hal-03695128v1
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Étude théorique de la redistribution de l’énergie vibrationnelle dans des agrégats de CO
Samuel del Fré
,
Alejandro Rivero Santamaría
,
Céline Toubin
,
Denis Duflot
,
Maurice Monnerville
et al.
Rencontres des Chimistes Théoriciens Francophones (RCTF 2022) , Jun 2022, Bordeaux, France.
, 2022
Conference poster
hal-03706668v1
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Hexanitrato complexes and hybrid double perovskites of Am3+ and Cm3+
Michael Tarlton
,
Suntharalingam Skanthakumar
,
Valérie Vallet
,
Richard E. Wilson
Journal articles
hal-03868941v1
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The Intricate Dynamics of the Si( 3 P) + OH(X 2 Π) Reaction
Alejandro Rivero Santamaría
,
Pascal Larregaray
,
Laurent Bonnet
,
Fabrice Dayou
,
Maurice Monnerville
et al.
Journal articles
hal-02321818v1
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Investigation of Astatine chemistry in solution
Julie Champion
,
A. Sabatié-Gogova
,
Bassal Fadel
,
T. Ayed
,
Eric Renault
et al.
2nd International Workshop on Innovative Personalized Radioimmunotherapy , Jul 2013, Nantes, France
Conference papers
in2p3-01159740v1
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Experimental and quantum chemical studies of alkali-ion promoted formation of uranyl(VI) peroxide rings and a comparison with similar reactions in 12-crown-4 and 15-crown-5 systems
Valérie Vallet
,
Pier Luigi Zanonato
,
Plinio Di Bernardo
,
Zoltan Szabó
,
Ingmar Grenthe
et al.
249th ACS National Meeting , Mar 2015, Denver, United States
Conference papers
hal-01218804v1
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Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction
Alejandro Rivero-Santamaría
,
Fabrice Dayou
,
Jesus Rubayo-Soneira
,
Maurice Monnerville
Journal articles
hal-01230998v1
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Investigation of thermodynamics properties of gaseous plutonium oxides through a deep dive into electronic structure
Sophie Kervazo
,
Florent Réal
,
François Virot
,
Stefan Knecht
,
Andre Severo Pereira Gomes
et al.
Strasbourg satellite meeting to the 16th ICQC: Strong correlation in electronic structure theory , Jun 2018, Strasbourg, France
Conference papers
hal-01802451v1
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Automatic Computation of Potential Energy Surfaces for MCTDH Quantum Dynamics using Reparametrized Semiempirical Hamiltonians
Ramón Lorenzo Panadés-Barrueta
,
Emilio Martinez-Nunez
,
Daniel Peláez
10th International Meeting on Atomic and Molecular Physics and Chemistry 2019 , Jun 2019, Madrid, Spain
Conference papers
hal-02157097v1
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Etude théorique de la réactivité du chlore radicalaire avec les particules d’acides gras
Césaire Rostand Fotsing Kwetche
,
Stéphane Briquez
,
Céline Toubin
,
Denis Duflot
JTMS17 "Journées Théorie, Modélisation et Simulation 2017" , Jun 2017, Paris, France.
, 2017
Conference poster
hal-01536236v1
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Macroscopic modeling: insights in the ability of classical non-additive potentials to model radionucleides in aqueous solution
Valérie Vallet
,
Florent Réal
,
Yansel Omar Guerrero Martínez
,
Michael Trumm
,
Bernd Schimmelpfennig
et al.
Advanced Techniques in Actinide Spectroscopy (ATAS) , Nov 2012, Dresden, Germany.
, 2012
Conference poster
hal-01273521v1
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Vibrational Structure and Infrared Spectrum of the Hydrated Hydroxide Anion
Daniel Peláez
Workshop on Atomic and Molecular Physics (WAMP) , Jul 2015, Varadero, Cuba
Conference papers
hal-01656445v1
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Molecular properties via a subsystem density functional theory formulation: a common framework for electronic embedding.
Sebastian Höfener
,
Andre Severo Pereira Gomes
,
Lucas Visscher
Journal articles
hal-00787138v1
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Frozen-density Embedding Calculation of Second-order Magnetic Properties in the Relativistic Framework
André Severo Pereira Gomes
,
Małgorzata Olejniczak
,
Radovan Bast
ISTCP IX 2016 Conference , Jul 2016, Grand Forks, United States
Conference papers
hal-01471228v1
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Relativistic equation of motion coupled cluster theory
André Severo Pereira Gomes
,
Valérie Vallet
,
Florent Réal
,
Loïc Halbert
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique , Jan 2020, Lille, France
Conference papers
hal-02434413v1
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Exploration of the Core Valence Separation approximation to obtain the ionization potentials of the core electrons by the EOM-CCSD method according to a 4-component relativistic approach
Loïc Halbert
,
Marta López Vidal
,
Avijit Shee
,
Sonia Coriani
,
André Severo Pereira Gomes
et al.
Première réunion générale du GDR NBODY : Problème Quantique à N Corps en Chimie et Physique , Jan 2020, Lille, France.
, 2020
Conference poster
hal-02477385v1
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vdW-TSSCDS: An automated procedure for the computation of stationary points on intermolecular potential energy surfaces
Sabine Kopec
,
Emilio Martinez-Nunez
,
Juan Martin Soto
,
Daniel Peláez
High Dimensional Quantum Dynamics (HDQD) , Aug 2018, Lille, France.
, 2018
Conference poster
hal-01863880v1
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Energy transfer among electronic systems: A roadmap to ICEC and the quest for more dimensions
Frederico Pont
,
Axel Molle
,
Essam Radwan
,
Anika Haller
,
Daniel Peláez
et al.
High Dimensional Quantum Dynamics (HDQD) , Aug 2018, Lille, France
Conference papers
hal-01863810v1
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Molecular Modeling of the Air/Ice interface: overview and connections with experiments
Céline Toubin
Workshop on Chemical Atmosphere-Snow-Sea Ice Interactions: taking the next big step in the field, lab & modeling , Oct 2014, Cambridge, United Kingdom
Conference papers
hal-01655631v1
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Molecular Modeling of Atmospheric Particles: From Surface Organization to Reactivity
Céline Toubin
Toward A Molecular Understanding of Atmospheric Aerosols , Aug 2016, Santa Cruz, United States
Conference papers
hal-01654823v1
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A complete theoretical study of the formation of H2 CO and H3 COH at the surface of interstellar grains
Denis Duflot
,
Phillip S. Peters
,
Céline Toubin
,
Cecilia Ceccarelli
,
C. Kahane
et al.
Faraday Discussion 168 Astrochemistry of Dust, Ice and Gas , Apr 2014, Leiden, Netherlands.
, 2014
Conference poster
hal-01654696v1
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Dynamics of the nitrate anion at the surface of ice
Céline Toubin
,
Martina Roeselová
,
I. Gladich
EMLG - JMLG annual meeting 2013 , Sep 2013, Lille, France
Conference papers
hal-01655606v1
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