MSSC2018 Posters

Balzaretti	Filippo	Rutile Slab Models for Environmental Water Cleaning	1
BARNOSS	SANAE	The Electrical Properties of Nanofluids Based on Motor oil mixed with Carbon Nanotubes and Graphite	2
BELHIMRIA	RAJAE	Structural and dielectric properties of Graphite-Carbon nanotubes/Polyester ternary composites	3
Blokhin	Evgeny	Ab initio Materials Genomics: High-Throughput Study of 50'000 Single-Phase Materials	4
Das	Tilak	Optical and Excitonic Properties Investigation of the Visible Light-Driven Photocatalytic BiVO4 Materials	5
DAVIES	SHANE	Increasing Thermoelectric ZT Using Interfacial Patterning	6
DaVIS	MARGARET	Low-Frequency Vibrations of Tartaric Acid Cocrystals	7
Dec	Bartlomiej	Ab-initio Studies of Electrical and Optical Properties of Doped Diamond Films: Surface Termination Influence	8
Domínguez	FAbiola	A Lattice-induced Attraction between Lithium Ions	9
FAHIM	ISMAIL	A Theoretical Study of the H2 Storage by Confinement Inside Carbon Nanotubes	10
Fazeli	Sara	Investigation on Hardening Behavior of NiTi/Ag Bilayer Films Under Nanoindentation Via Molecular Dynamics Simulation	11
Giunchi	Andrea	DFT Modelling of Molecular Crystals: Crystallographic Structures and Raman Spectra	12
Gorelov	Vitaly	New Method for Computing Band Gaps from Grand Canonical Quantum Monte Carlo Calculations Applied to Solid Hydrogen	13
Hoffman	Alexander	Understanding Phase Transformations in Flexible Metal-organic Frameworks Using Computational Vibrational Spectroscopy	14
Kamal	Essifi	Experimental Studies and Theoretical Modeling of the Adsorption of Cationic Surfactants on Na-Bentonite	15
Kleist	Elyse	Interpreting the Low-frequency Vibrational Fingerprints of Crystalline Pigments	16
Lamaire	Aran	Nuclear Quantum Effects in Metal-organic Frameworks	17
LaRBI	TAREK	Structural Stability and Vibrational analysis of Yttrium oxide from the Bulk to the (n,0) Nanotubes. An ab initio description	18
Mahmoud	Sara	Ab Initio Calculations on the Adsorption of Cadmium and Lead on Graphene and Graphene Oxide	19
Pal	Rumpa	Polymorphism In 2,6-Dihydroxy And 2,6-Dimethoxy Benzoic Acids	20
Perilli	Daniele	Water at the Interface Between Defective Graphene and Cu or Pt (111) Surface	21
Pielmeier	Markus	Towards Single Strand SnIP	22
Romanin	Davide	Inducing Superconductivity at the Surface of Hydrogenated Diamond: an ab-initio study	23
Ronchi	Costanza	Proton Transfers at Dopamine-Functionalized TiO2 Interface	24
Varlamova	Liubov	Nonlinear Optical Properties Of Mixed Oxides CsB^VMoO6 (B^V=Nb,Ta)	25
Vottero	Eleonora	Role of INS Spectroscopy And DFT Calculation For Investigating the C-H Terminations In Activated Carbons	26
Wang	Duo	Spin-spiral Dispersion And Magnon-phonon Interactions In FCC-Fe	27
Wu	Ji	Lanthanide Covalency in Simple and Complex Oxides – A Combination of Theory and Experiments	28
Majtyka-Piłat	Anna	The atomic structure, stability and electronic properties of a new mineral - qatranaite: a first principles study	29
Desmarais	Jacques K.	Towards the Study of Heavy-Element Containing Solids with the CRYSTAL Program: Developments and Applications	30
Nasri	Rawia	Structural, Spectroscopic Analysis and Photocatalytic Application of K2Co2(MoO4)3	31