Publications HAL de la structure 404926

2017

Journal articles

titre
Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data
auteur
Valérie Vallet, Ingmar Grenthe
article
Inorganic Chemistry, American Chemical Society, A Paraître, 〈10.1021/acs.inorgchem.7b02584〉
DOI
DOI : 10.1021/acs.inorgchem.7b02584
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titre
Aqueous chemistry of Ce(IV): estimations using actinide analogues
auteur
Rémi Marsac, Florent Réal, Nidhul Lal Banik, Mathieu Pédrot, Olivier Pourret, Valérie Vallet
article
Dalton Transactions, Royal Society of Chemistry, 2017, 46, pp.13553-13561. 〈10.1039/C7DT02251D〉
DOI
DOI : 10.1039/C7DT02251D
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https://hal-insu.archives-ouvertes.fr/insu-01588240/file/marsac-2017.pdf BibTex
titre
Measurement of double differential cross-section of light water at high temperature and pressure to generate S(α,β)
auteur
Vaibhav Jaiswal, Luiz Leal, Wim Haeck, Emmanuel Farhi, Yoann Calzavara, Stéphane Rols, Jacques Ollivier, Gilles Noguere, Juan Pablo Scotta, Valérie Vallet, Florent Réal
article
EPJ Web of Conferences, EDP Sciences, 2017, 146, pp.13006. 〈10.1051/epjconf/201714613006〉
DOI
DOI : 10.1051/epjconf/201714613006
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titre
Organic ion association in aqueous phase and ab initio -based force fields: The case of carboxylate/ammonium salts
auteur
Celine Houriez, Valérie Vallet, Florent Réal, Michael Meot-Ner (mautner), Michel Masella
article
Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.161720. 〈10.1063/1.4997996〉
DOI
DOI : 10.1063/1.4997996
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titre
Linking Solution Structures and Energetics: Thorium Nitrate Complexes
auteur
Suntharalingam Skanthakumar, Geng Bang Jin, Jian Lin, Valérie Vallet, Lynne Soderholm
article
Journal of Physical Chemistry B, American Chemical Society, 2017, 121 (36), pp.8577 - 8584. 〈10.1021/acs.jpcb.7b06567〉
DOI
DOI : 10.1021/acs.jpcb.7b06567
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titre
Facing the challenge of predicting the standard formation enthalpies of n -butyl-phosphate species with ab initio methods
auteur
Mohamad Saab, Florent Réal, Martin Šulka, Laurent Cantrel, François Virot, Valérie Vallet
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (24), pp.244312. 〈10.1063/1.4986953〉
DOI
DOI : 10.1063/1.4986953
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https://arxiv.org/pdf/1702.04379 BibTex
titre
Experimental scaling of plane-Born cross sections and ab initio assignments for electron-impact excitation and dissociation of XF 4 (X = C, Si, and Ge) molecules
auteur
Denis Duflot, M. Hoshino, P. Limão-Vieira, S. Ohtomi, H. Tanaka
article
Journal of Chemical Physics, American Institute of Physics, 2017, 146 (14), 〈10.1063/1.4979299〉
DOI
DOI : 10.1063/1.4979299
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titre
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework
auteur
Malgorzata Olejniczak, Radovan Bast, Andre Severo Pereira Gomes
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19, pp.8400-8415. 〈10.1039/C6CP08561J〉
DOI
DOI : 10.1039/C6CP08561J
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https://arxiv.org/pdf/1610.04280v2 BibTex
titre
Time-Dependent Quantum Wave Packet Study of the Si + OH → SiO + H Reaction: Cross Sections and Rate Constants
auteur
Alejandro Rivero Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville
article
Journal of Physical Chemistry A, American Chemical Society, 2017, 121, pp.1675-1685. 〈10.1021/acs.jpca.7b00174〉
DOI
DOI : 10.1021/acs.jpca.7b00174
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titre
On the Multi-Reference Nature of Plutonium Oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2
auteur
Katharina Boguslawski, Florent Réal, Paweł Tecmer, Corinne Dupperouzel, Andre Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valérie Vallet
article
PCCP : Physical chemistry chemical physics, Royal Society of Chemistry, 2017, 19, pp.4317-4329. 〈10.1039/C6CP05429C〉
DOI
DOI : 10.1039/C6CP05429C
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https://arxiv.org/pdf/1608.02353 BibTex
titre
Chimie et environnement
auteur
S. Sobanska, G. Billon, P. Coddeville, J.P. Cornard, P. Desgroux, A. El Bakali, V. Fèvre-Nollet, S. Fourmentin, D. Landy, L. Lesven, F. Louis, J. Lovrić, X. Mercier, A. Moncomble, E. Therssen, A. Tomas, C. Toubin
article
L'Actualité Chimique, 2017, 420, pp.23 - 28
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2016

Journal articles

titre
Structural and Electronic Properties of Nb(V), Ta(V), and Pa(V) Fluoride Complexes:The Influence of Relativistic Effects on the Group V Elements
auteur
Richard Wilson, Stéphanie De Sio, Valérie Vallet
article
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2016, 35, pp.5467-5476. 〈10.1002/ejic.201600981〉
DOI
DOI : 10.1002/ejic.201600981
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titre
Water-Induced Organization of Palmitic Acid at the Surface of a Model Sea Salt Particle: A Molecular Dynamics Study
auteur
Josip Lovrić, Denis Duflot, Maurice Monnerville, Céline Toubin, Stéphane Briquez
article
Journal of Physical Chemistry A, American Chemical Society, 2016, 120, pp.10141-10149. 〈10.1021/acs.jpca.6b07792〉
DOI
DOI : 10.1021/acs.jpca.6b07792
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titre
Unraveling the hydration-induced ground-state change of AtO+ by relativistic and multiconfigurational wave-function-based methods
auteur
Dumitru-Claudiu Sergentu, Florent Réal, Gilles Montavon, Nicolas Galland, Rémi Maurice
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18, pp.32703-32712. 〈10.1039/C6CP05028J 〉
DOI
DOI : 10.1039/C6CP05028J
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titre
Geometrical control of the interatomic coulombic decay process in quantum dots for infrared photodetectors
auteur
Praphasiri Dolbundalchok, Daniel Peláez, Emad F. Aziz, Annika Bande
article
Journal of Computational Chemistry, Wiley, 2016, 37 (25), pp.2249 - 2259. 〈10.1002/jcc.24410〉
DOI
DOI : 10.1002/jcc.24410
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titre
On the Infrared Absorption Spectrum of the Hydrated Hydroxide (H3O2-) Cluster Anion
auteur
Daniel Peláez-Ruiz, Hans-Dieter Meyer
article
Chemical Physics, Elsevier, 2016, 〈10.1016/j.chemphys.2016.08.025〉
DOI
DOI : 10.1016/j.chemphys.2016.08.025
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titre
Valence and lowest Rydberg electronic states of phenol investigated by synchrotron radiation and theoretical methods
auteur
Paulo Limão-Vieira, Denis Duflot, F. Ferreira da Silva, Emanuele Lange, Nykola Jones, Søren V. Hoffmann, M. A. Śmiałek, D. B. Jones, M. J. Brunger
article
Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.034302. 〈10.1063/1.4955334〉
DOI
DOI : 10.1063/1.4955334
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titre
Structural, dynamical, and transport properties of the hydrated halides: How do At- bulk properties compare with those of the other halides, from F- to I-?
auteur
Florent Réal, Andre Severo Pereira Gomes, Yansel Omar Guerrero Martínez, Nicolas Galland, Valérie Vallet, Michel Masella, Tarah Ayed
article
Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124513. 〈10.1063/1.4944613〉
DOI
DOI : 10.1063/1.4944613
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titre
Nitrosyl iodide, INO: a combined ab initio and high-resolution spectroscopic study
auteur
Stéphane Bailleux, Denis Duflot, S. Aiba, Hiroyuki Ozeki, S. Nakahama
article
Chemical Physics Letters, Elsevier, 2016, 650, pp.73-75. 〈10.1016/j.cplett.2016.02.069〉
DOI
DOI : 10.1016/j.cplett.2016.02.069
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titre
Thermochemistry of Ruthenium Oxyhydroxide Species and Their Impact on Volatile Speciations in Severe Nuclear Accident Conditions
auteur
Faoulat Miradji, François Virot, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet
article
Journal of Physical Chemistry A, American Chemical Society, 2016, 120, pp.606-614. 〈10.1021/acs.jpca.5b11142〉
DOI
DOI : 10.1021/acs.jpca.5b11142
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titre
First structural characterization of Pa(IV) in aqueous solution and quantum chemical investigations of the tetravalent actinides up to Bk(IV): the evidence of a curium break
auteur
Nidhu L Banik, Valérie Vallet, Florent Réal, Réda Belmecheri, Bernd Schimmelpfennig, Jörg Rothe, Rémi Marsac, Patric Lindqvist-Reis, Clemens Walther, Melissa A. Denecke, Christian Marquardt
article
Dalton Transactions, Royal Society of Chemistry, 2016, 45, pp.453. 〈10.1039/c5dt03560k〉
DOI
DOI : 10.1039/c5dt03560k
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2015

Journal articles

titre
Molecular Simulations of Halomethanes at the Air/Ice Interface
auteur
Alena Habartová, Laureline Hormain, Eva Pluhařová, Stéphane Briquez, Maurice Monnerville, Céline Toubin, Martina Roeselová
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.10052-10059. 〈10.1021/acs.jpca.5b06071〉
DOI
DOI : 10.1021/acs.jpca.5b06071
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titre
Alkali–metal ion coordination in uranyl(VI) poly-peroxo complexes in solution, inorganic analogues to crown-ethers. Part 2. Complex formation in the tetramethyl ammonium-, Li+-, Na+- and K+-uranyl(VI)–peroxide–carbonate systems
auteur
Pier Luigi Zanonato, Zoltan Szabó, Valérie Vallet, Ingmar Grenthe, Plinio Di Bernardo
article
Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.16565-16572. 〈10.1039/C5DT01710F〉
DOI
DOI : 10.1039/C5DT01710F
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titre
Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation
auteur
C. Serralheiro, Denis Duflot, F. Ferreira da Silva, Søren V. Hoffmann, Nykola Jones, Nicholas J Mason, B Mendes, Paulo Limão-Vieira
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.9059. 〈10.1021/acs.jpca.5b05080〉
DOI
DOI : 10.1021/acs.jpca.5b05080
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titre
Electronic State Spectroscopy of Halothane As Studied by ab Initio Calculations, Vacuum Ultraviolet Synchrotron Radiation, and Electron Scattering Methods
auteur
F. Ferreira da Silva, Denis Duflot, Søren V. Hoffmann, Nykola Jones, F. N. Rodrigues, A. M. Ferreira-Rodrigues, G. G. B. De Souza, Nicholas J Mason, S. Eden, Paulo Limão-Vieira
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.8503. 〈10.1021/acs.jpca.5b05308〉
DOI
DOI : 10.1021/acs.jpca.5b05308
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titre
Thermodynamic Properties of Gaseous Ruthenium Species
auteur
Faoulat Miradji, Sidi Souvi, Laurent Cantrel, Florent Louis, Valérie Vallet
article
Journal of Physical Chemistry A, American Chemical Society, 2015, 119, pp.4961--4971. 〈10.1021/acs.jpca.5b01645〉
DOI
DOI : 10.1021/acs.jpca.5b01645
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titre
Ground state analytical ab initio intermolecular potential for the Cl2-water system
auteur
Laureline Hormain, Maurice Monnerville, Céline Toubin, Denis Duflot, Brigitte Pouilly, Stéphane Briquez, Margarita Bernal-Uruchurtu, Ramón Hernández-Lamoneda
article
Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.144310. 〈10.1063/1.4917028〉
DOI
DOI : 10.1063/1.4917028
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titre
Electronic excitation to low-lying states of GeF4 molecule by electron impact: A comparative study with CF4 and SiF4 molecules
auteur
S. Ohtomi, M Matsui, Y. Mochizuki, A Suga, M Hoshino, Denis Duflot, Paulo Limão-Vieira, H Tanaka
article
Journal of Physics: Conference Series, IOP Publishing, 2015, 635, pp.072041. 〈10.1088/1742-6596/635/7/072041〉
DOI
DOI : 10.1088/1742-6596/635/7/072041
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titre
Alkali-metal ion coordination in uranyl(VI) poly- peroxide complexes in solution. Part 1: the Li+, Na+ and K+ – peroxide–hydroxide systems
auteur
Pier Luigi Zanonato, Plinio Di Bernardo, Valérie Vallet, Zoltan Szabó, Ingmar Grenthe
article
Dalton Transactions, Royal Society of Chemistry, 2015, 44, pp.1549. 〈10.1039/C4DT02104E〉
DOI
DOI : 10.1039/C4DT02104E
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titre
Quantum and classical non-adiabatic dynamics of Li2+Ne photodissociation
auteur
Brigitte Pouilly, Maurice Monnerville, David Zanuttini, Benoit Gervais
article
Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2015, 48, pp.025202. 〈10.1088/0953-4075/48/2/025202〉
DOI
DOI : 10.1088/0953-4075/48/2/025202
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titre
Benchmark binding energies of ammonium and alkyl-ammonium ions interacting with water. Are ammonium–water hydrogen bonds strong?
auteur
Valérie Vallet, Michel Masella
article
Chemical Physics Letters, Elsevier, 2015, 618, pp.168-173. 〈10.1016/j.cplett.2014.11.005〉
DOI
DOI : 10.1016/j.cplett.2014.11.005
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titre
Standard free energy of the equilibrium between the trans-monomer and the cyclic-dimer of acetic acid in the gas phase from infrared spectroscopy
auteur
Manuel Goubet, Pascale Soulard, Olivier Pirali, Pierre Asselin, Florent Réal, Sébastien Gruet, Thérèse R. Huet, Pascale Roy, Robert Georges
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2015, 17, pp.7477-7488. 〈10.1039/c4cp05684a〉
DOI
DOI : 10.1039/c4cp05684a
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2014

Journal articles

titre
Activation of Gas-Phase Uranyl: From an Oxo to a Nitrido Complex
auteur
Gong Yo, Valérie Vallet, Maria Del Carmen Michelini, Daniel Rios, John K. Gibson
article
Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.325. 〈10.1021/jp4113798〉
DOI
DOI : 10.1021/jp4113798
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titre
Fourier Transform Microwave and Millimeter-Wave Spectroscopy of Bromoiodomethane, CH2BrI
auteur
Stéphane Bailleux, Denis Duflot, Keisuke Taniguchi, S. Sakai, Hiroyuki Ozeki, W. C. Bailey, Tomohito Obakayashi
article
Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.11744. 〈10.1021/jp510119e〉
DOI
DOI : 10.1021/jp510119e
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titre
Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions
auteur
Martin Šulka, Valérie Vallet, Laurent Cantrel
article
Journal of Physical Chemistry A, American Chemical Society, 2014, 118, pp.10073-10080. 〈10.1021/jp507684f〉
DOI
DOI : 10.1021/jp507684f
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titre
Quasi-classical trajectory calculations of cross sections and rate constants for the Si + OH → SiO + H reaction
auteur
Alejandro Rivero-Santamaría, Fabrice Dayou, Jesus Rubayo-Soneira, Maurice Monnerville
article
Chemical Physics Letters, Elsevier, 2014, 610-611, pp.335. 〈10.1016/j.cplett.2014.07.011〉
DOI
DOI : 10.1016/j.cplett.2014.07.011
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titre
Differential cross sections for intermediate-energy electron scattering from α-tetrahydrofurfuryl alcohol: Excitation of electronic-states
auteur
L. Chiari, H. V. Duque, D. B. Jones, P. A. Thorn, Z. Pettifer, Silva Da, Paulo Limão-Vieira, Denis Duflot, Marie-Jeanne Hubin-Franskin, Jacques Delwiche, F. Blanco, G. García, M. C. A. Lopes, K. Ratnavelu, R. D. White, M. J. Brunger
article
Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.024301. 〈10.1063/1.4885856〉
DOI
DOI : 10.1063/1.4885856
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titre
Direct observation of spin-forbidden transitions through the use of suitably polarized light
auteur
Camille Lévêque, Daniel Peláez-Ruiz, Horst Köppel, Richard Taieb
article
Nature Communications, Nature Publishing Group, 2014, 5, pp.4126. 〈10.1038/ncomms5126〉
DOI
DOI : 10.1038/ncomms5126
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titre
Cross sections for electron scattering from α-tetrahydrofurfuryl alcohol
auteur
H. V. Duque, L. Chiari, D. B. Jones, P. A. Thorn, Z. Pettifer, Silva Da, Paulo Limão-Vieira, Denis Duflot, Marie-Jeanne Hubin-Franskin, Jacques Delwiche, F. Blanco, G. García, M. C. A. Lopes, K. Ratnavelu, R. D. White, M. J. Brunger
article
Chemical Physics Letters, Elsevier, 2014, 608, pp.161. 〈10.1016/j.cplett.2014.05.087〉
DOI
DOI : 10.1016/j.cplett.2014.05.087
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titre
Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations
auteur
Paulo Limão-Vieira, Denis Duflot, Marie-Jeanne Hubin-Franskin, Jacques Delwiche, Søren V. Hoffmann, L. Chiari, David B Jones, M. J. Brunger, M. C. A. Lopes
article
Journal of Chemical Physics, American Institute of Physics, 2014, 118, pp.6425. 〈10.1021/jp501634w〉
DOI
DOI : 10.1021/jp501634w
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titre
Electronic structure investigation of the evanescent AtO+ ion
auteur
Andre Severo Pereira Gomes, Florent Réal, Renzo Cimiraglia, Valérie Vallet, Celestino Angeli, Nicolas Galland
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16, pp.9238. 〈10.1039/C3CP55294B〉
DOI
DOI : 10.1039/C3CP55294B
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2013

Journal articles

titre
A global ab initio potential energy surface for the X 2Aʹ ground state of the Si + OH → SiO + H reaction
auteur
Fabrice Dayou, Denis Duflot, Alejandro Rivero-Santamaría, Maurice Monnerville
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (20), pp.204305. 〈10.1063/1.4832324〉
DOI
DOI : 10.1063/1.4832324
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titre
The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.
auteur
Phillip S Peters, Denis Duflot, Laurent Wiesenfeld, Céline Toubin
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), pp.164310. 〈10.1063/1.4826171〉
DOI
DOI : 10.1063/1.4826171
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titre
Revisiting a many-body model for water based on a single polarizable site: From gas phase clusters to liquid and air/liquid water systems
auteur
Florent Réal, Valérie Vallet, Jean-Pierre Flament, Michel Masella
article
Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.114502. 〈10.1063/1.4821166〉
DOI
DOI : 10.1063/1.4821166
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titre
Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case.
auteur
André Severo Pereira Gomes, Christoph R Jacob, Florent Réal, Lucas Visscher, Valérie Vallet
article
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (36), pp.15153-62. 〈10.1039/c3cp52090k〉
DOI
DOI : 10.1039/c3cp52090k
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titre
Rationalization of the Solvation Effects on the AtO+ Ground-State Change
auteur
Tahra Ayed, Florent Réal, Gilles Montavon, Nicolas Galland
article
Journal of Physical Chemistry B, American Chemical Society, 2013, 117, pp.10589. 〈10.1021/jp406803e〉
DOI
DOI : 10.1021/jp406803e
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titre
Can Quantum Chemical Methods be Used to Predict Gibbs Energies for Reactions in Solution? A Case Study Using Binary and Ternary Lanthanide(III) and Actinide(III) - Tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA) - Tributyl/Trimethyl phosphate (TBP/TMP) Complexes.
auteur
Valérie Vallet, Ingmar Grenthe
article
Solvent Extraction and Ion Exchange, Taylor & Francis, 2013, 31, pp.358-369. 〈10.1080/07366299.2013.800403〉
DOI
DOI : 10.1080/07366299.2013.800403
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titre
Valence shell direct double photodetachment in polyanions
auteur
Claire Brunet, Rodolphe Antoine, Philippe Dugourd, Denis Duflot, Francis Canon, Alexandre Giuliani, Laurent Nahon
article
New Journal of Physics, Institute of Physics: Open Access Journals, 2013, 15 (6), pp.3024. 〈10.1088/1367-2630/15/6/063024〉
DOI
DOI : 10.1088/1367-2630/15/6/063024
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https://hal.archives-ouvertes.fr/hal-00880436/file/publi_5250_%7BE0DC3E2E-493D-40B5-A86E-F36EA109A740%7D.pdf BibTex
titre
Studies of low-lying triplet states in 1,3-C4F6, c-C4F6 and 2-C4F6 by electron energy-loss spectroscopy and ab initio calculations
auteur
Paulo Limão-Vieira, D. Duflot, K. Anzai, H. Kato, M. Hoshino, F. Ferreira Da Silva, D. Mogi, T. Tanioka, H. Tanaka
article
Chemical Physics Letters, Elsevier, 2013, 574, pp.32-36. 〈10.1016/J.CPLETT.2013.04.059〉
DOI
DOI : 10.1016/J.CPLETT.2013.04.059
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titre
Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactions
auteur
Florent Réal, Michael Trumm, Bernd Schimmelpfennig, Michel Masella, Valérie Vallet
article
Journal of Computational Chemistry, Wiley, 2013, 34, pp.707-719. 〈10.1002/jcc.23184〉
DOI
DOI : 10.1002/jcc.23184
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titre
Water ice deuteration: a tracer of the chemical history of protostars
auteur
V. Taquet, Phillip Peters, C. Kahane, C. Ceccarelli, A. López-Sepulcre, Céline Toubin, Denis Duflot, L. Wiesenfeld
article
Astronomy and Astrophysics - A&A, EDP Sciences, 2013, 550, pp.127. 〈10.1051/0004-6361/201220084〉
DOI
DOI : 10.1051/0004-6361/201220084
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https://arxiv.org/pdf/1211.0514 BibTex