Results 111 to 120 of about 1,053,365 (324)
Statistical variances of diffusional properties from ab initio molecular dynamics simulations
npj Computational Materials, 2018 Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials.
Xingfeng He +3 more
semanticscholar +1 more source
Advanced Functional Materials, EarlyView.High‐entropy perovskite nanofibers serve as robust and active bifunctional air electrodes in reversible protonic ceramic electrochemical cells. Their compositional complexity stabilizes the lattice, enriches oxygen vacancies, and accelerates surface exchange.
Hyeonggeun Kim +4 more
wiley +1 more source
Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
Physical Review X, 2020 Few-mode models are a cornerstone of the theoretical work in quantum optics, with the famous single-mode Jaynes-Cummings model being only the most prominent example.
Dominik Lentrodt, Jörg Evers
doaj +1 more source
sumo: Command-line tools for plotting and analysis of periodic *ab initio* calculations
Journal of Open Source Software, 2018 License Authors of papers retain copyright and release the work under a Creative Commons Attribution 4.0 International License (CC-BY). Ab initio electronic structure modelling is capable of providing an insight into the fundamental properties of solid ...
A. Ganose, A. Jackson, D. Scanlon
semanticscholar +1 more source
Local Thermal Conductivity Patterning in Rotating Lattice Crystals of Anisotropic Sb2S3
Advanced Functional Materials, EarlyView.Microscale control of thermal conductivity in Sb2S3 is demonstrated via laser‐induced rotating lattice crystals. Thermal conductivity imaging reveals marked thermal transport anisotropy, with the c axis featuring amorphous‐like transport, whereas in‐plane directions (a, b) exhibit 3.5x and 1.7x larger thermal conductivity.
Eleonora Isotta +13 more
wiley +1 more source
Torsional anharmonicity in the conformational thermodynamics of flexible molecules [PDF]
, 2005 We present an algorithm for calculating the conformational thermodynamics of large, flexible molecules that combines ab initio electronic structure theory calculations with a torsional path integral Monte Carlo (TPIMC) simulation.
Clary, David C., Miller, Thomas F., III
core
, 2010 We present the first systematic {\em ab initio} study of anti-ferrodistortive (AFD) order in Ruddlesden-Popper (RP) phases of strontium titanate, Sr$_{1+n}$Ti$_n$O$_{3n+1}$, as a function of both compressive epitaxial strain and phase number $n$. We find
Arias, Tomás A., Lee, Jeehye
core +1 more source
Advanced Functional Materials, EarlyView.This study demonstrates a Maya blue‐inspired hybrid solar evaporator using commercial black acrylic paint, achieving 98% solar‐thermal conversion efficiency and 2.39 kg m−2 h−1 water evaporation rate through a durable, hydrophilic organic–inorganic structure that enables scalable, cost‐effective desalination and wastewater purification.
Dao Thi Dung +5 more
wiley +1 more source
Electronic structure and Jahn-Teller effect in GaN:Mn and ZnS:Cr
, 2010 We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS.
A Boukortt +8 more
core +1 more source
Molecular Cross‐Linking of MXenes: Tunable Interfaces and Chemiresistive Sensing
Advanced Functional Materials, EarlyView.In this study, Ti3C2Tx MXenes are initially functionalized using oleylamine ligands to form stable dispersions in an organic solvent. Subsequently ligand exchange with α,ω‐diaminoalkanes enables cross‐linking, along with precise tuning of interfaces. This structural control translates into tunable charge transport and responsive VOC sensing, showing ...
Yudhajit Bhattacharjee +12 more
wiley +1 more source