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   Articles with "binding energies" as a keyword



Crown Ether-Magnesium Ion Complexes: A Reliable Theoretical Estimation of Host-Guest Interaction and Binding Energies in a Solvent.

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recommendations! Published in 2024 at "ChemPlusChem"

DOI: 10.1002/cplu.202400599

Abstract: Metal ion detection is of a paramount importance for health monitoring. The host should properly accommodate the desired ion and be selective with respect to other potential guests, which makes devising ion sensors a demanding… read more here.

Keywords: host; interaction binding; binding energies; host guest ... See more keywords
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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

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recommendations! 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

Binding energies and hydrogen bonds effects on DNA-cisplatin interactions: a DFT-xTB study

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recommendations! Published in 2024 at "Journal of Molecular Modeling"

DOI: 10.1007/s00894-024-05983-4

Abstract: A systematic study of hydrogen bonds in base pairs and the interaction of cisplatin with DNA fragments was carried out. Structure, binding energies, and electron density were analyzed. xTB has proven to be an accurate… read more here.

Keywords: hydrogen bonds; study; binding energies; dna cisplatin ... See more keywords

Influence of Binding Energies on Required Process Conditions in Aerosol Deposition

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recommendations! Published in 2024 at "Journal of Thermal Spray Technology"

DOI: 10.1007/s11666-024-01842-z

Abstract: With the high interest in aerosol deposition in order to form high-quality coatings by solid-state impact, there is an increasing demand for developing general guidelines to estimate needed particle velocities and thus process parameter sets… read more here.

Keywords: binding energies; deposition; influence binding; impact ... See more keywords

Investigation of magnetic field effects on binding energies in spherical quantum dot with finite confinement potential

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recommendations! 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
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Li+-ligand binding energies and the effect of ligand fluorination on the binding energies.

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recommendations! 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
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Physical genetics: Cross-breeding density functional theory and X-ray photoelectron spectroscopy to rationalize chemical shifts of binding energies in solid compounds

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recommendations! 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

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recommendations! 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

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recommendations! 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
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On the signatures of oxygen vacancies in O1s core level shifts

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recommendations! 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

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recommendations! 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