Microhydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest

Molecular structures and thermodynamic properties of monohydrated gaseous iodine compounds: Modelling for severe accident simulation

(2013) Mária Sudolská et al.   JOURNAL OF NUCLEAR MATERIALS

Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations

(2013) Ren-Zhong Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular structures and thermodynamic properties of 12 gaseous cesium-containing species of nuclear safety interest: Cs2, CsH, CsO, Cs2O, CsX, and Cs2X2 (X=OH, Cl, Br, and I)

(2011) Michael Badawi et al.   JOURNAL OF NUCLEAR MATERIALS

The gas phase reaction of carbonyl oxide with hydroxyl radical in presence of water vapor. A theoretical study on the reaction mechanism

(2011) Alex Mansergas et al.   Computational and Theoretical Chemistry

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Can a Single Water Molecule Really Catalyze the Acetaldehyde + OH Reaction in Tropospheric Conditions?

(2010) Cristina Iuga et al.   Journal of Physical Chemistry Letters

Atmospheric reactivity of CH3I and CH2I2 with OH radicals: A comparative study of the H- versus I-abstraction

(2010) Florent Louis et al.   Computational and Theoretical Chemistry

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A review of radionuclide behaviour in the primary system of a very-high-temperature reactor

(2009) M.P. Kissane   NUCLEAR ENGINEERING AND DESIGN

Behaviour of fission products under severe PWR accident conditions

(2009) Yves Pontillon et al.   NUCLEAR ENGINEERING AND DESIGN

Ab initio study on the ground and low-lying excited states of cesium iodide (CsI)

(2008) Yuzuru Kurosaki et al.   JOURNAL OF CHEMICAL PHYSICS

New capabilities of simulating fission product transport in circuits with ASTEC/SOPHAEROS v.1.3

(2008) F. Cousin et al.   NUCLEAR ENGINEERING AND DESIGN