M. Bertolus

发表

DFT+U calculations of the ground state and metastable states of uranium dioxide

Bernard Amadon, Boris Dorado, Marjorie Bertolus, 2009 .

First-principles calculation and experimental study of oxygen diffusion in uranium dioxide

Philippe Garcia, Boris Dorado, Carole Valot, 2011 .

First-principles calculations of uranium diffusion in uranium dioxide

Philippe Garcia, Christopher R. Stanek, Blas P. Uberuaga, 2012 .

DFT + U investigation of charged point defects and clusters in UO2

Julia Wiktor, M. Freyss, M. Bertolus, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations.

Romain Perriot, Marjorie Bertolus, Michel Freyss, 2017, Inorganic chemistry.

Linking atomic and mesoscopic scales for the modelling of the transport properties of uranium dioxide under irradiation

C. L. Bishop, P. Garcia, C. Valot, 2015 .

DFT + U investigation of charged point defects and clusters in UO2.

Julia Wiktor, M. Freyss, M. Bertolus, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Calculation of defect formation energies in UO 2

Julia Wiktor, M. Freyss, M. Bertolus, 2014 .

Solution of trivalent cations into uranium dioxide

D. Parfitt, R. Grimes, S. Middleburgh, 2012 .

Materials for Sustainable Nuclear Energy: A European Strategic Research and Innovation Agenda for All Reactor Generations

M. Cologna, L. Malerba, M. Rabung, 2022, Energies.

Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: Combining experiments and electronic structure calculations

Marjorie Bertolus, Stéphane Esnouf, M. Barthe, 2014 .

An atomistic approach to self-diffusion in uranium dioxide

P. Garcia, B. Dorado, M. Freyss, 2010 .

Effect of cationic chemical disorder on defect formation energies in uranium–plutonium mixed oxides

L. Messina, E. Bourasseau, M. Nastar, 2022, Journal of Applied Physics.

Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima

P. Garcia, B. Dorado, B. Amadon, 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

Toward the comparison of rare earth element and actinide behavior in materials: a computational study of Ce- and U-bearing britholites.

M. Defranceschi, M. Bertolus, 2006, The journal of physical chemistry. B.

Atomic scale mobility of the volatile fission products Xe, Kr and I in cubic SiC.

M. Cooper, M. Bertolus, S. Kelly, 2016, Physical chemistry chemical physics : PCCP.

Electronic Structure Investigation of the Bulk Properties of Uranium-Plutonium Mixed Oxides (U, Pu)O2.

R. Hayn, M. Freyss, M. Bertolus, 2018, Inorganic chemistry.

Behaviour and Properties of Nuclear Fuels

R. Konings, M. Bertolus, 2018 .

Nucleation and growth of intragranular defect and insoluble atom clusters in nuclear oxide fuels

P. Garcia, G. Carlot, C. Sabathier, 2012 .

Molecular dynamics simulation of the initial stages of He bubbles formation in silicon

L. Pizzagalli, M. David, M. Bertolus, 2013 .

First-principles DFT + U study of radiation damage in UO 2 : f electron correlations and the local energy minima issue

P. Garcia, B. Dorado, B. Amadon, 2012 .

Stability of oxygen point defects in UO 2 by first-principles DFT + U calculations: Occupation matrix control and Jahn-Teller distortion

Boris Dorado, Marjorie Bertolus, Michel Freyss, 2010 .

First-principles study of point defects in cerium dioxide and comparison to uranium dioxide

Lei Shi, M. Freyss, M. Bertolus, 2015 .

Monte Carlo growth method: application to molecular clusters

P. Millié, V. Brenner, J. Maillet, 1997 .

Behavior of fission gases in nuclear fuel: XAS characterization of Kr in UO2

P. Garcia, G. Carlot, C. Sabathier, 2015 .

Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC

Marjorie Bertolus, Marc Torrent, M. Torrent, 2013 .

Electronic structure calculations of positron lifetimes in SiC: Self-consistent schemes and relaxation effect

Marjorie Bertolus, Julia Wiktor, M. Bertolus, 2014 .

Are lithium hydride clusters purely ionic? Study using model potentials and density-functional theory

P. Millié, V. Brenner, M. Bertolus, 2001 .

Influence of covalence and anion symmetry on the structure of small metal hydroxide clusters: Sodium versus silver hydroxide

P. Millié, V. Brenner, M. Bertolus, 2000 .

Investigating bonding in small silicon-carbon clusters: exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics.

F. Finocchi, P. Millié, M. Bertolus, 2004, The Journal of chemical physics.

Assessment of current atomic scale modelling methods for the investigation of nuclear fuels under irradiation: Example of uranium dioxide

R. Devanathan, M. Krack, M. Freyss, 2015 .

Development of an interatomic potential for mixed Uranium-Americium oxides and application to the determination of the structural and thermodynamic properties of (U,Am)O2 with Americium contents below 50%

M. Bertolus, Baptiste Labonne, Simon Orlat, 2023, Journal of Nuclear Materials.

An environment-dependent interatomic potential for silicon carbide: calculation of bulk properties, high-pressure phases, point and extended defects, and amorphous structures

L. Pizzagalli, M. Bertolus, Guillaume Lucas, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

Can we rationalize the structure of small silicon-carbon clusters?

P. Millié, V. Brenner, M. Bertolus, 1998 .

First-principles calculations of momentum distributions of annihilating electron–positron pairs in defects in UO2

M. Torrent, Julia Wiktor, M. Bertolus, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Mechanisms of amorphization-induced swelling in silicon carbide: the molecular dynamics answer

M. Defranceschi, M. Bertolus, F. Ribeiro, 2007 .

Molecular Dynamics as a tool to interpret macroscopic amorphization-induced swelling in silicon carbide

É. Castelier, M. Defranceschi, M. Bertolus, 2006 .

Modeling SiC swelling under irradiation: Influence of amorphization

A. Romano, M. Defranceschi, S. Yip, 2003 .