papers
Publications (12)
cond-mat.mtrl-sci2019
Vibrational properties of sodosilicate glasses from first-principles calculations
Dimitrios Kilymis, Simona Ispas, Bernard Hehlen +2
cond-mat.dis-nn2014
First principles study of a sodium borosilicate glass-former I: The liquid state
Laurent Pedesseau, Simona Ispas, Walter Kob
cond-mat.dis-nn2008
New fitting scheme to obtain effective potential from Car-Parrinello molecular dynamics simulations: Application to silica
Antoine Carre, Juergen Horbach, Simona Ispas +1
cond-mat.dis-nn2001
Structural properties of molten silicates from ab initio molecular-dynamics simulations: comparison between CaO-Al$_2$O$_3$-SiO$_2$ and SiO$_2$
Magali Benoit, Simona Ispas, Mark E. Tuckerman
physics.comp-ph2018
New interaction potentials for alkali and alkaline-earth aluminosilicate glasses
Siddharth Sundararaman, Liping Huang, Simona Ispas +1
cond-mat.mtrl-sci2018
New optimization scheme to obtain interaction potentials for oxide glasses
Siddharth Sundararaman, Liping Huang, Simona Ispas +1
cond-mat.dis-nn2015
Effective interaction potential for amorphous silica from ab initio simulations
Antoine Carre, Simona Ispas, Jurgen Horbach +1
cond-mat.dis-nn2008
Comparative classical and ab initio Molecular Dynamics study of molten and glassy germanium dioxide
Michael Hawlitzky, Juergen Horbach, Simona Ispas +2
cond-mat.dis-nn2016
First-principles simulations of glass-formers
Walter Kob, Simona Ispas
cond-mat.dis-nn2001
Structural and electronic properties of the sodium tetrasilicate glass Na${}_2$Si${}_4$O${}_9$ from classical and ab initio molecular-dynamics simulations
Simona Ispas, Magali Benoit, Philippe Jund +1
cond-mat.dis-nn2014
First principles study of a sodium borosilicate glass-former II: The glass state
Laurent Pedesseau, Simona Ispas, Walter Kob
cond-mat.stat-mech2007
Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study
Antoine Carré, Ludovic Berthier, Juergen Horbach +2