Discovery of Real-Space Topological Ferroelectricity in Metallic Transition Metal Phosphides.
Sign Up to like & getrecommendations! 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
Real-space crystal structure analysis by low-dose focal-series TEM imaging of organic materials with near-atomic resolution.
Sign Up to like & getrecommendations! 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
Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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;
Effective real-space correlations of crystal lattice vibrations
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
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
Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization.
Sign Up to like & getrecommendations! 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
Compact real-space representation of excited states using frequency-dependent explicitly-correlated electron-hole interaction kernel.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b01238
Abstract: We present the frequency-dependent geminal-screened electron-hole interaction kernel (FD-GSIK) method for describing electron-hole correlation in electronically excited many-electron systems. The FD-GSIK is a parameter-free, first-principle method which was derived from excited state wavefunction that was… read more here.
Keywords: frequency dependent; electron hole; hole; real space ... See more keywords