| Unexpected stable stoichiometries of sodium chlorides W Zhang, AR Oganov, AF Goncharov, Q Zhu, SE Boulfelfel, AO Lyakhov, ... Science 342 (6165), 1502-1505, 2013 | 341 | 2013 |
| Understanding the nature of “superhard graphite” SE Boulfelfel, AR Oganov, S Leoni Scientific Reports 2 (1), 1-9, 2012 | 95 | 2012 |
| Squeezing lone pairs: The A 17 to A 7 pressure-induced phase transition in black phosphorus SE Boulfelfel, G Seifert, Y Grin, S Leoni Physical Review B 85 (1), 014110, 2012 | 82 | 2012 |
| Walking the Path from B 4-to B 1-Type Structures in GaN SE Boulfelfel, D Zahn, Y Grin, S Leoni Physical review letters 99 (12), 125505, 2007 | 44 | 2007 |
| 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 | 41 | 2011 |
| Structural Preference versus Metal within the MB2C2 (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 | 41 | 2005 |
| Competing intermediates in the pressure-induced wurtzite to rocksalt phase transition in ZnO SE Boulfelfel, S Leoni Physical Review B 78 (12), 125204, 2008 | 39 | 2008 |
| Low-dimensional sublattice melting by pressure: Superionic conduction in the phase interfaces of the fluorite-to-cotunnite transition of Ca F 2 SE Boulfelfel, D Zahn, O Hochrein, Y Grin, S Leoni Physical Review B 74 (9), 094106, 2006 | 36 | 2006 |
| 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 | 21 | 2015 |
| 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 | 16 | 2010 |
| Novel sp3 forms of carbon predicted by evolutionary metadynamics and analysis of their synthesizability using transition path sampling SE Boulfelfel, Q Zhu, AR Oganov Journal of Superhard Materials 34 (6), 350-359, 2012 | 15 | 2012 |
| 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 | 13 | 2018 |
| 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), 214502, 2017 | 11 | 2017 |
| 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 | 11 | 2016 |
| 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 | 11 | 2016 |
| 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 | 8 | 2019 |
| 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 | 8 | 2019 |
| Modern Methods of Crystal Structure Prediction, edited by AR Oganov S Leoni, SE Boulfelfel Weinheim: Wiley VCH, 2011 | 8 | 2011 |
| 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 | 7 | 2019 |
| 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 | 7 | 2018 |
Stefano LeoniAssociate Professor of Computational ChemistryEmail verificata su cf.ac.uk
