High Entropy Wide‐Bandgap Borates with Broadband Luminescence and Large Nonlinear Optical properties
Advanced Functional Materials, EarlyView.High‐entropy rare‐earth borates exhibit excellent nonlinear optical and broadband luminescence properties arising from multi‐component doping, chemical disorder, increased configurational entropy, and increased lattice and electronic anharmonicity. This formulation enabled us to obtain a large, environmentally stable single crystal with 3X higher laser‐
Saugata Sarker +14 more
wiley +1 more source
Coupled-Cluster Approach to Electron Correlations in the Two-Dimensional Hubbard Model
, 1999 We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations actually used in ab-
A. Szabo +29 more
core +1 more source
Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion [PDF]
, 2014 We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes.
Koch W. +5 more
core +2 more sources
2D Magnetic and Topological Quantum Materials and Devices for Ultralow Power Spintronics
Advanced Functional Materials, EarlyView.2D magnets and topological quantum materials enable ultralow‐power spintronics by combining robust magnetic order with symmetry‐protected, Berry‐curvature‐driven transport. Fundamentals of 2D anisotropy and spin‐orbit‐coupling induced band inversion are linked to scalable growth and vdW stacking.
Brahmdutta Dixit +5 more
wiley +1 more source
3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal
Journal of Cheminformatics, 2020 Background The increasing number of organic and inorganic structures promotes the development of the “Big Data” in chemistry and material science, and raises the need for cross-platform and web-based methods to search, view and edit structures.
Pin Chen +11 more
doaj +1 more source
Bayesian optimization for the inverse scattering problem in quantum reaction dynamics
, 2018 We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations.
Guan, Y. +3 more
core +1 more source
Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization
Advanced Functional Materials, EarlyView.Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan +9 more
wiley +1 more source
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds [PDF]
, 2012 We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected by covalent bonds. The accuracy of EFMO is compared to FMO and conventional ab initio electronic structure methods for polypeptides including proteins ...
A Sebetci +62 more
core +4 more sources
Advanced Functional Materials, EarlyView.Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun +7 more
wiley +1 more source
Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations
, 2005 In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation.
Bacon +32 more
core +1 more source