Unexpected stable stoichiometries of sodium chlorides W Zhang, AR Oganov, AF Goncharov, Q Zhu, SE Boulfelfel, AO Lyakhov, ...
Science 342 (6165), 1502-1505, 2013
512 2013 Understanding the nature of “superhard graphite” SE Boulfelfel, AR Oganov, S Leoni
Scientific Reports 2 (1), 471, 2012
112 2012 Squeezing lone pairs: The SE Boulfelfel, G Seifert, Y Grin, S Leoni
Physical Review B—Condensed Matter and Materials Physics 85 (1), 014110, 2012
109 2012 Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO 4 cathode material SE Boulfelfel, G Seifert, S Leoni
Journal of Materials Chemistry 21 (41), 16365-16372, 2011
55 2011 Walking the Path from SE Boulfelfel, D Zahn, Y Grin, S Leoni
Physical review letters 99 (12), 125505, 2007
50 2007 Structural Preference versus Metal within the MB2 C2 (M=Mg, Sc, Ca, Y, Ln) Phases: The Coloring Problem Revisited by DFT Calculations X Rocquefelte, SE Boulfelfel, M Ben Yahia, J Bauer, JY Saillard, JF Halet
Angewandte Chemie 117 (46), 7714-7717, 2005
47 2005 Competing intermediates in the pressure-induced wurtzite to rocksalt phase transition in ZnO SE Boulfelfel, S Leoni
Physical Review B—Condensed Matter and Materials Physics 78 (12), 125204, 2008
45 2008 Determining diffusion coefficients of chemical warfare agents in metal–organic frameworks M Agrawal, SE Boulfelfel, DF Sava Gallis, JA Greathouse, DS Sholl
The journal of physical chemistry letters 10 (24), 7823-7830, 2019
43 2019 Screening diffusion of small molecules in flexible zeolitic imidazolate frameworks using a DFT-parameterized force field RJ Verploegh, A Kulkarni, SE Boulfelfel, JC Haydak, D Tang, DS Sholl
The Journal of Physical Chemistry C 123 (14), 9153-9167, 2019
40 2019 Low-dimensional sublattice melting by pressure: Superionic conduction in the phase interfaces of the fluorite-to-cotunnite transition of SE Boulfelfel, D Zahn, O Hochrein, Y Grin, S Leoni
Physical Review B—Condensed Matter and Materials Physics 74 (9), 094106, 2006
39 2006 Significant temperature dependence of the isosteric heats of adsorption of gases in zeolites demonstrated by experiments and molecular simulations AS Hyla, H Fang, SE Boulfelfel, G Muraro, C Paur, K Strohmaier, ...
The Journal of Physical Chemistry C 123 (33), 20405-20412, 2019
37 2019 First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites H Fang, R Awati, SE Boulfelfel, PI Ravikovitch, DS Sholl
The Journal of Physical Chemistry C 122 (24), 12880-12891, 2018
30 2018 Modeling diffusion of linear hydrocarbons in silica zeolite LTA using transition path sampling SE Boulfelfel, PI Ravikovitch, DS Sholl
The Journal of Physical Chemistry C 119 (27), 15643-15653, 2015
27 2015 Improved Hill–Sauer force field for accurate description of pores in 8-ring zeolites SE Boulfelfel, PI Ravikovitch, L Koziol, DS Sholl
The Journal of Physical Chemistry C 120 (26), 14140-14148, 2016
24 2016 Polarized Cluster Dynamics at the Paraelectric to Ferroelectric Phase Transition in BaTiO3 M Pasciak, SE Boulfelfel, S Leoni
The Journal of Physical Chemistry B 114 (49), 16465-16470, 2010
24 2010 Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models Z Yu, DM Anstine, SE Boulfelfel, C Gu, CM Colina, DS Sholl
ACS Applied Materials & Interfaces 13 (51), 61305-61315, 2021
21 2021 Mechanism of the fcc-to-hcp phase transformation in solid Ar B Li, G Qian, AR Oganov, SE Boulfelfel, R Faller
The Journal of Chemical Physics 146 (21), 2017
21 2017 Molecular dynamics investigation of surface resistances in zeolite nanosheets O Knio, H Fang, SE Boulfelfel, S Nair, DS Sholl
The Journal of Physical Chemistry C 124 (28), 15241-15252, 2020
20 2020 Hierarchical thermoelectrics: crystal grain boundaries as scalable phonon scatterers D Selli, SE Boulfelfel, P Schapotschnikow, D Donadio, S Leoni
Nanoscale 8 (6), 3729-3738, 2016
20 2016 Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations RJ Verploegh, Y Wu, SE Boulfelfel, DS Sholl
The Journal of Physical Chemistry C 122 (10), 5627-5638, 2018
17 2018 
