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Atomistic simulations are used to describe the ½ screw dislocation in tungsten. Two different embedded atom model (EAM) potentials and one bond-order potential (BOP) are compared. A new analytical approach for constructing asymmetrical screw dislocati ...
Trans Tech Publications Ltd, Laublsrutistr 24, Ch-8717 Stafa-Zurich, Switzerland2009
A new copper selenite chloride Cu-5(SeO3)(4)Cl-2 has been prepared by chemical vapor transport reactions. Its crystal structure was determined by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group P2(1)/c with t ...
LiMn2O4 is one of the important cathode material for rechargeable lithium batteries. Standard ab initio studies within local density approximation (LDA) and generalized gradient approximation (GGA) are not able to reproduce the intrinsic insulating electro ...
The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...
The present invention exploits the impact ionization induced by drain voltage increase and the onset of a bipolar parasitic in an Omega-gate field effect metal oxide insulator transistor (called PI-MOS), in order to obtain a memory effect and abrupt curren ...
A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...
The syntheses and single crystal X-ray structural analysis of five novel hetero- and homometallic μ3-oxo trinuclear cluster with the formula [FeIII2MII(μ3-O)(μ-O2CCH3)6(4-Rpy)3] · x(4-Rpy) · y(CH3CN) where R ) Ph for 1(Fe2Mn),2(Fe2Fe), 3(Fe2Co), 4(Fe2Ni) a ...
Both industrial and biochemical ammonia syntheses are thought to rely on the cooperation of multiple metals in breaking the strong triple bond of dinitrogen. Such multimetallic cooperation for dinitrogen cleavage is also the general rule for dinitrogen red ...
The excited-state dynamics of a series of electron donor−acceptor bridged systems (DABS) consisting of a boron−dipyrromethene chromophore covalently linked to a dinitro-substituted triptycene has been investigated using femtosecond time-resolved spectrosco ...
The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...
