Stefano Leoni
Stefano Leoni
Associate Professor of Computational Chemistry
Verified email at - Homepage
Cited by
Cited by
Route to a Family of Robust, Non‐interpenetrated Metal–Organic Frameworks with pto‐like Topology
N Klein, I Senkovska, IA Baburin, R Gruenker, U Stoeck, ...
Chemistry–A European Journal 17 (46), 13007-13016, 2011
Normal-state correlated electronic structure of iron pnictides from first principles
L Craco, MS Laad, S Leoni, H Rosner
Physical Review B 78 (13), 134511, 2008
Enumeration of not-yet-synthesized zeolitic zinc imidazolate MOF networks: a topological and DFT approach
IA Baburin, S Leoni, G Seifert
The Journal of Physical Chemistry B 112 (31), 9437-9443, 2008
Understanding the nature of “superhard graphite”
SE Boulfelfel, AR Oganov, S Leoni
Scientific reports 2 (1), 1-9, 2012
Superhard carbon allotropes with odd and even ring topologies
D Selli, IA Baburin, R Martoňák, S Leoni
Physical Review B 84 (16), 161411, 2011
Nucleation and growth in pressure-induced phase transitions from molecular dynamics simulations: Mechanism of the reconstructive transformation of NaCl to the CsCl-type structure
D Zahn, S Leoni
Physical review letters 92 (25), 250201, 2004
Packings of carbon nanotubes–new materials for hydrogen storage
B Assfour, S Leoni, G Seifert, IA Baburin
Advanced Materials 23 (10), 1237-1241, 2011
Squeezing lone pairs: The 17 to 7 pressure-induced phase transition in black phosphorus
SE Boulfelfel, G Seifert, Y Grin, S Leoni
Physical Review B 85 (1), 014110, 2012
Hydrogen adsorption sites in zeolite imidazolate frameworks ZIF-8 and ZIF-11
B Assfour, S Leoni, G Seifert
The Journal of Physical Chemistry C 114 (31), 13381-13384, 2010
Mechanism of the pressure-induced wurtzite to rocksalt transition of CdSe
D Zahn, Y Grin, S Leoni
Physical Review B 72 (6), 064110, 2005
Ce4[Si4O4N6]O‐A Hyperbolically Layered Oxonitridosilicate Oxide with an Ordered Distribution of Oxygen and Nitrogen
E Irran, K Köllisch, S Leoni, R Nesper, PF Henry, MT Weller, W Schnick
Chemistry–A European Journal 6 (15), 2714-2720, 2000
Product tunable behavior of carbon nanotubes-supported Ni–Fe catalysts for guaiacol hydrodeoxygenation
H Fang, J Zheng, X Luo, J Du, A Roldan, S Leoni, Y Yuan
Applied Catalysis A: General 529, 20-31, 2017
Structure and Reactivity of [Mo33S-(μS2)3]4+ Complexes. Quantum Chemical Calculations, X-ray Structural Characterization, and Raman Spectroscopic …
MJ Mayor-López, J Weber, K Hegetschweiler, MD Meienberger, F Joho, ...
Inorganic chemistry 37 (11), 2633-2644, 1998
High-pressure crystal chemistry of binary intermetallic compounds
R Demchyna, S Leoni, H Rosner, U Schwarz
Zeitschrift für Kristallographie-Crystalline Materials 221 (5-7), 420-434, 2006
Walking the Path from - to -Type Structures in GaN
SE Boulfelfel, D Zahn, Y Grin, S Leoni
Physical review letters 99 (12), 125505, 2007
Elucidation of simple pathways for reconstructive phase transitions using periodic equi-surface (PES) descriptors. The silica phase system. I. Quartz–tridymite
S Leoni, R Nesper
Acta Crystallographica Section A: Foundations of Crystallography 56 (4), 383-393, 2000
Zeolitic imidazolate framework-71 nanocrystals and a novel SOD-type polymorph: solution mediated phase transformations, phase selection via coordination modulation and a …
ME Schweinefuß, S Springer, IA Baburin, T Hikov, K Huber, S Leoni, ...
Dalton Transactions 43 (9), 3528-3536, 2014
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
Competing intermediates in the pressure-induced wurtzite to rocksalt phase transition in ZnO
SE Boulfelfel, S Leoni
Physical Review B 78 (12), 125204, 2008
Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition
S Leoni, D Zahn
Zeitschrift für Kristallographie-Crystalline Materials 219 (6), 339-344, 2004
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