Finding Reaction Pathways and Transition States: r-ARTn and d-ARTn as an Efficient and Versatile Alternative to String Approaches

Abstract

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Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study

“…Within this step, two 4-I structures appear in the final cluster. Fourth, the system is relaxed and metastable atomic configurations are obtained using the ARTn-DFT coupling [33], allowing to access for the first time to the details of the geometry of this large defect at the ab initio level. Fifth, the thermally activated electron-hole generation rate produced by the defect is calculated within the multiphonon approach [1].…”

Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO2

“…The sample of the Brillouin zone was performed at the Γ point only with PBE and with a Monkhorst-Pack [12] grid of 2 3 k-points for the HSE. Activation barriers E ac have been determined using ARTn refine-saddle mode [13]. D have been fitted to match the diffusion coefficients measured in [14] [15].…”

New insights in chemical reactivity from quantum chemical topology

“…[87] Practical calculations. Expressions (11) or (12) are not really appropriated for practical applications due to their computational cost. However, they can be numerically evaluated by means of a multipole expansion (ME).…”

“…are the distributed multipole moments on the topological partition. Using only the first terms of the ME (that is only the monopoles) and considering equation (11) in terms of electrophilic (Ω El ) and nucleophilic (Ω Nu ) domains, reads:…”

“…However, being able to predict which products can be formed from given reactants is still an active field of research. While some approaches consider almost all possibilities, 10,11 it seems more computationally efficient to mimic the chemist and to use reactivity descriptors to guide the search of possible products. In the framework of molecular orbitals, this was considered by Fukui who introduced the Frontier Molecular Orbital (FMO) theory, 12 and others 13–15 .…”