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Structure: Internal structure identifier : 404926

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

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

On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

Katharina Boguslawski , Florent Réal , Paweł Tecmer , Corinne Dupperouzel , André Severo Pereira Gomes et al.
Physical Chemistry Chemical Physics, 2017, 19, pp.4317-4329. ⟨10.1039/C6CP05429C⟩
Journal articles hal-01435717v1

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.
Dalton Transactions, 2020, 49 (10), pp.3293-3303. ⟨10.1039/d0dt00125b⟩
Journal articles hal-02486581v1

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.
Forum Acusticum, Dec 2020, Lyon, France. pp.2527-2533, ⟨10.48465/fa.2020.0157⟩
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 of Chemical Theory and Computation, 2021, 17 (8), pp.4712-4732. ⟨10.1021/acs.jctc.1c00460⟩
Journal articles hal-03324105v1

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

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
Chemical Communications, 2022, 58 (85), pp.11997-12000. ⟨10.1039/D2CC05162A⟩
Journal articles hal-03868941v1

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 of Physical Chemistry A, 2019, 123 (36), pp.7683-7692. ⟨10.1021/acs.jpca.9b04699⟩
Journal articles hal-02321818v1

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

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

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
Chemical Physics Letters, 2014, 610-611, pp.335. ⟨10.1016/j.cplett.2014.07.011⟩
Journal articles hal-01230998v1

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

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

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

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

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 of Chemical Physics, 2012, 136 (4), pp.044104. ⟨10.1063/1.3675845⟩
Journal articles hal-00787138v1

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

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

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

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

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

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

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

A complete theoretical study of the formation of H2CO and H3COH 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

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