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   Articles with "real space" as a keyword



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Discovery of Real-Space Topological Ferroelectricity in Metallic Transition Metal Phosphides.

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recommendations! Published in 2020 at "Advanced materials"

DOI: 10.1002/adma.202003479

Abstract: Ferroelectric metals-with coexisting ferroelectricity and structural asymmetry-challenge traditional perceptions because free electrons screen electrostatic forces between ions, the driving force of breaking the spatial inversion symmetry. Despite ferroelectric metals having been unveiled one after another,… read more here.

Keywords: discovery real; real space; ferroelectricity; polarity ... See more keywords
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Real-space crystal structure analysis by low-dose focal-series TEM imaging of organic materials with near-atomic resolution.

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recommendations! Published in 2022 at "Advanced materials"

DOI: 10.1002/adma.202202088

Abstract: Structural analysis of beam-sensitive materials by transmission electron microscopy (TEM) represents a significant challenge, as high resolution TEM (HRTEM) requires high electron doses that limits its applicability to stable inorganic materials. Beam sensitive materials, such… read more here.

Keywords: resolution; crystal structure; low dose; real space ... See more keywords
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Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

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recommendations! Published in 2017 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.24769

Abstract: This work provides a novel interpretation of elementary processes of photophysical relevance from the standpoint of the electron density using simple model reactions. These include excited states of H2 taken as a prototype for a… read more here.

Keywords: energy; real space; chemical bonding; bonding excited ... See more keywords

A real space picture of the role of steric effects in SN2 reactions

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recommendations! Published in 2022 at "Journal of Computational Chemistry"

DOI: 10.1002/jcc.26834

Abstract: Within substitution reactions, the Bimolecular Nucleophilic Substitution (SN2) reaction mechanism is one of the most frequently found and studied ones. Among other factors, the easiness of the SN2 pathway is classically considered to be determined… read more here.

Keywords: space picture; sn2 reaction; steric effects; real space ... See more keywords

Real-Space Investigation of the Multiple Halogen Bonds by Ultrahigh-Resolution Scanning Probe Microscopy.

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recommendations! Published in 2022 at "Small"

DOI: 10.1002/smll.202202368

Abstract: The chemical bond is of central interest in chemistry, and it is of significance to study the nature of intermolecular bonds in real-space. Herein, non-contact atomic force microscopy (nc-AFM) and low-temperature scanning tunneling microscopy (LT-STM)… read more here.

Keywords: halogen bonds; real space; microscopy; space investigation ... See more keywords

Real Space Renormalization Group Investigation of the Mixed Spins S = 1/2 and S = 3/2 Model

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recommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"

DOI: 10.1007/s10948-017-4242-y

Abstract: Using a real-space renormalization approach, namely the Migdal-Kadanoff one, we study the mixed Ising system with spins S = 1/2 and S = 3/2 on d-dimensional hypercubic lattice. We have determined the phase diagram in… read more here.

Keywords: space renormalization; renormalization group; real space;
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Effective real-space correlations of crystal lattice vibrations

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recommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"

DOI: 10.1016/j.jpcs.2020.109773

Abstract: Abstract Effective phonon fields coupled to a temperature-dependent permeability tensor are introduced to model empirical thermodynamic functions of crystal lattices and the temperature variation of Debye-Waller factors inferred by X-ray, γ-ray or neutron diffraction. The… read more here.

Keywords: temperature; effective real; real space; temperature dependent ... See more keywords

Quantitative comparison between real space and Bloch wave methods in image simulation.

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recommendations! Published in 2017 at "Micron"

DOI: 10.1016/j.micron.2017.04.007

Abstract: Both Bloch wave (BW) and real space multislice (RS-MS) methods are based on the Schrödinger equation. The BW method is considered to be the most accurate and popular simulation method used in various simulations, and… read more here.

Keywords: space; method; real space; bloch wave ... 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

Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization.

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recommendations! Published in 2023 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00939

Abstract: We present coupled equations of motion for correlated electron-nuclear dynamics for real-space and real-time propagation with a proper electron-nuclear correlation (ENC) from the exact factorization. Since the original ENC term from the exact factorization is… read more here.

Keywords: time; real space; space real; time propagation ... See more keywords

Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic Signatures

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recommendations! Published in 2024 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.4c00535

Abstract: X-ray photoelectron spectroscopy (XPS) is a powerful characterization technique that unveils subtle chemical environment differences via core–electron binding energy (CEBE) analysis. We extend the development of real-space pseudopotential methods to calculating 1s, 2s, and 2p3/2… read more here.

Keywords: ray photoelectron; space; real space; third row ... See more keywords