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Understanding Beam Induced Electronic Excitations in Materials.

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0 Published in 2020 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.9b00792

Abstract: Optical electronic absorption spectroscopy and corresponding selection rules have played a prominent role in the development of the theory of electronic structure of materials. In this work, we expand the modern toolbox of chemistry and… read more here.

Keywords: charged particles; point charge; electronic excitations; induced electronic ... See more keywords

Quantum theory of electronic excitation and sputtering by transmission electron microscopy.

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1 Published in 2022 at "Nanoscale"

DOI: 10.1039/d2nr01018f

Abstract: Many computational models have been developed to predict the rates of atomic displacements in two-dimensional (2D) materials under electron beam irradiation. However, these models often drastically underestimate the displacement rates in 2D insulators, in which… read more here.

Keywords: theory; quantum theory; beam; microscopy ... See more keywords

Properties of the ground state of electronic excitations in carbon-like nanocones

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0 Published in 2018 at "Low Temperature Physics"

DOI: 10.1063/1.5078524

Abstract: On the basis of the continuum model for long-wavelength charge carriers, originating in the tight-binding approximation for the nearest-neighbour interaction of atoms in the crystalline lattice, we consider quantum ground-state effects of electronic excitations in… read more here.

Keywords: state; state electronic; properties ground; electronic excitations ... See more keywords

Asymmetry induces Q-band split in the electronic excitations of magnesium porphyrin

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0 Published in 2018 at "Molecular Physics"

DOI: 10.1080/00268976.2018.1444207

Abstract: ABSTRACT The electronic excitations of magnesium porphyrin (MgP), a molecular model for understanding the physics in light harvesting by biological systems, have been studied extensively. However, the theoretical underpinning of experimental measurements is still lacking,… read more here.

Keywords: excitations magnesium; physics; magnesium porphyrin; asymmetry ... See more keywords

Electronic excitations in γ-Li2IrO3

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0 Published in 2017 at "Physical Review B"

DOI: 10.1103/physrevb.95.045129

Abstract: We investigate the electronic properties of the three-dimensional stripyhoneycomb $\gamma$-Li$_2$IrO$_3$ via relativistic density functional theory calculations as well as exact diagonalization of finite clusters and explore the details of the optical conductivity. Our analysis of… read more here.

Keywords: electronic excitations; excitations li2iro3;