Unified theory of atom-centered representations and message-passing machine-learning schemes
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An interesting correlation between the quench pressure and the generated power was observed in the quench runs of the QUELL experiment. The experimental results indicate that the instantaneous values of the quench pressure and power generated by the normal ...
An investigation on nano-structured electrodes to detect different metabolites is proposed in this paper. Three different metabolites are considered: glucose, lactate, and cholesterol. The direct detection of hydrogen peroxide is also considered since it d ...
Direction reversals of intrinsic toroidal rotation have been observed in diverted Alcator C-Mod Ohmic L-mode plasmas following electron density ramps. For low density discharges, the core rotation is directed cocurrent, and reverses to countercurrent follo ...
The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0
We have calculated the maximally localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized-augmented-plane-wave method within both t ...
Abstract: The connection of lipophilic gallic acid derivatives at the 5,5¢- or 6,6¢-positions of the rigid 2,6-bis(1-ethyl-benzimidazol-2-yl)pyridine core provides two pro-mesogenic tridentate ligands L10 and L12, whose molecular shapes, anisometries, and ...
We applied density functional theory based on ultrasoft pseudopotentials to study the structural properties of Ir-4 clusters both in the gas phase and adsorbed on a MgO(100) surface. To resolve the discrepancy between experimental data which suggest a tetr ...
The dimerization energies of two M2+ to give M42+ (M = S, Se) were calcd. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlat ...
This thesis is concerned with the theoretical study of the physical characteristics of metallic surfaces. Ab initio quantum calculations are performed to determine the electronic properties of clean elemental metal surfaces, fully accounting for the materi ...
Radiative transfer is often the dominant energy transport channel in inertial confinement fusion experiments. It is a basic process needed in order to understand the behaviour of astrophysical plasmas, like stellar atmospheres and the inner parts of stars. ...