Vibrational wavenumber assignments and geometrical parameters of single layer graphene (SLG) were investigated using density functional theory (DFT) with the basis set of 6-31G (d,p). The scaled vibrational assignments are found to be in good agreement with experimental values. The excitation energy, oscillator strength and wavelength were calculated using time dependent density functional theo...

A system of PDOs(=Partial Differential Operators) has two non-commutativities, (i) one from [∂q, q] = 1 (Heisenberg relation), (ii) the other from [A, B] 6= 0 for A, B being matrices in general. Non-commutativity from Heisenberg relation is nicely controlled by using Fourier transformations (i.e. the theory of ΨDOs=pseudo-differential operators). Here, we give a new method of treating non-commu...

In this work we present the atomistic computational study of adsorption properties Co doped MoS2 adsorbed ammonia (NH3) and methane (CH4). The distance, energy (Ead), charge transfer (Qt), bandgap, Density States (DOS), Projected (PDOS), transport properties, sensitivity recovery time have been reported. diffusion property system was calculated using Nudge Elastic Band (NEB) method. results dep...

Purpose This paper examines how different configurations of societal impact are pursued by purpose-driven organizations (PDOs) and these align with the application varying supply chain design (SCD) practices. Design/methodology/approach multi-method study uses quantitative data from 1588 B Corps qualitative 316 to examine PDOs SCD pursuit diverse types impact. The authors first conduct a cluste...

We present first-principles calculations of the isotropic NMR Ga shielding in metallic MGa2 with M = Ca, Sr, Ba and MGa4 with M = Na, Ca, Sr and Ba. We show that the experimentally observed trend of Ga NMR shifts is as expected driven mainly by the spin part of the response, but the orbital contribution must not be neglected. For all analyzed compounds the spin contact term constitute the major...

We present the first general implementation to provide the properties of digital signature using MACs in a system consisting of any number of untrusted clients and n servers, up to f of which are Byzantine. At the heart of the implementation is a novel matrix signature that captures the collective knowledge of the servers about the authenticity of a message. Matrix signatures can be generated o...

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this ver...