Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26068
Abstract: This work studies the underlying nature of H‐bonds (HBs) of different types and strengths and tries to predict binding energies (BEs) based on the properties derived from wave function analysis. A total of 42 HB… read more here.
Keywords: hbs; theory; symmetry adapted; kcal mol ... See more keywords
Investigation of magnetic field effects on binding energies in spherical quantum dot with finite confinement potential
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.06.064
Abstract: Abstract The magnetic effects on the energy states and binding energies of the ground and higher excited states of the spherical quantum dot are studied theoretically for various potential depths. Also, Zeeman transition energies in… read more here.
Keywords: confinement potential; spherical quantum; quantum dot; magnetic field ... See more keywords
Li+-ligand binding energies and the effect of ligand fluorination on the binding energies.
Sign Up to like & getrecommendations! Published in 2018 at "Chemical physics letters"
DOI: 10.1016/j.cplett.2018.01.047
Abstract: The Li+-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with… read more here.
Keywords: fluorination binding; ligand fluorination; effect ligand; ligand binding ... See more keywords
Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds
Sign Up to like & getrecommendations! Published in 2020 at "Solid State Sciences"
DOI: 10.1016/j.solidstatesciences.2020.106359
Abstract: Abstract Like other spectroscopic methods XPS and AES show characteristic chemical shifts depending on the elemental matrix of a compound, however, a satisfactory rationalization of the variance of such values is often difficult. By an… read more here.
Keywords: chemical shifts; theory; physical genetics; genetics ... See more keywords
Donor binding energies in a GaN/ZnGeN2 quantum well
Sign Up to like & getrecommendations! Published in 2017 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2017.07.008
Abstract: Abstract Binding energies of a donor atom within a GaN/ZnGeN2 quantum well structure have been investigated. Hydrogenic type wave functions are assumed and the Schrodinger and Poisson's equations are solved self-consistently. The binding energies of… read more here.
Keywords: donor binding; quantum well; gan zngen2; binding energies ... See more keywords
Exciton binding energies in CdSe/MgSe quantum well structures
Sign Up to like & getrecommendations! Published in 2017 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2017.12.035
Abstract: Abstract Binding energies of heavy- and light-hole excitons in CdSe/MgSe quantum wells have been determined in terms of quantum well width. Hydrogenic wave functions are assumed to represent exciton wave functions. Contribution of the polarization… read more here.
Keywords: exciton; exciton binding; cdse mgse; binding energies ... See more keywords
On the signatures of oxygen vacancies in O1s core level shifts
Sign Up to like & getrecommendations! Published in 2020 at "Surface Science"
DOI: 10.1016/j.susc.2020.121761
Abstract: Abstract Density functional theory calculations are used to investigate O1s surface core level shifts for MgO(100), ZnO(10 1 ¯ 0), In 2 O 3 (111) and CeO 2 (111). Shifts are calculated for the pristine… read more here.
Keywords: core level; binding energies; level shifts; oxygen vacancies ... See more keywords
Real-Space Pseudopotential Method for the Calculation of 1s Core-Level Binding Energies
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00474
Abstract: We systematically studied a real-space pesudopotential method for the calculation of 1s core–electron binding energies of second-row elements B, C, N, and O within the framework of Kohn–Sham density functional theory (KS-DFT). With Dirichlet boundary… read more here.
Keywords: binding energies; real space; core; method calculation ... See more keywords
Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00825
Abstract: Quantum chemical studies of the formation and growth of atmospheric molecular clusters are important for understanding aerosol particle formation. However, the search for the lowest free-energy cluster configuration is extremely time consuming. This makes high-level… read more here.
Keywords: atmospheric molecular; molecular clusters; massive assessment; binding energies ... See more keywords
Combining the Δ-Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00121
Abstract: For the computational prediction of core electron binding energies in solids, two distinct kinds of modeling strategies have been pursued: the Δ-Self-Consistent-Field method based on density functional theory (DFT), and the GW method. In this… read more here.
Keywords: binding energies; electron binding; self consistent; core electron ... See more keywords
Structure Dependence of Excitonic Effects in Chiral Graphene Nanoribbons
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Physics Letters"
DOI: 10.1088/0256-307x/34/1/017102
Abstract: We explore the excitonic effects in chiral graphene nanoribbons (cGNRs), whose edges are composed alternatively of armchair-edged and zigzag-edged segments. For cGNRs dominated by armchair edges, their energy gaps and exciton energies decrease with increasing… read more here.
Keywords: graphene nanoribbons; excitonic effects; effects chiral; exciton binding ... See more keywords