Results 191 to 200 of about 189,782 (285)

Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark. [PDF]

J Chem Theory Comput
Slootman E, Poltavsky I, Shinde R, Cocomello J, Moroni S, Tkatchenko A, Filippi C.   +6 more
europepmc   +1 more source

Automation of Rietveld refinement through machine learning

Journal of Applied Crystallography, EarlyView.
A machine‐learning‐driven methodology is introduced to automatically refine crystal structures using powder X‐ray diffraction data.Rietveld refinement is a widely used technique for determining crystal structures from powder X‐ray diffraction data. Despite its broad applicability, the refinement process often requires substantial manual effort and ...
Suk Jin Mun, Yoonsoo Nam, Sungkyun Choi
wiley   +1 more source

Toward Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo. [PDF]

J Chem Theory Comput
Sukurma Z, Schlipf M, Humer M, Taheridehkordi A, Kresse G.   +4 more
europepmc   +1 more source

Comparison of different X‐ray‐based scanning electron microscopy methods to detect sub‐nanometre ultra‐thin InAs layers deposited on top of GaAs

Journal of Microscopy, EarlyView.
Abstract We compare three different methods of X‐ray analysis in a scanning electron microscope (SEM): energy‐dispersive X‐ray spectroscopy (EDX), wavelength‐dispersive X‐ray spectroscopy (WDX) and micro X‐ray fluorescence (μXRF). These methods are all applied to the same gallium arsenide (GaAs) wafer with a 0.8 nm layer of indium arsenide (InAs) on ...
Thomas Walther, Stuart Creasey‐Gray, Stephan Boehm, Heath Young, Yang Yang   +4 more
wiley   +1 more source

Determining bismuth content in GaAsBi alloys by energy‐dispersive X‐ray spectroscopy: A case study with multiple sets of k*‐factors for analytical transmission electron microscopy

Journal of Microscopy, EarlyView.
Abstract Measuring the bismuth (Bi) content of ternary gallium arsenide bismuthide (GaAsBi) alloys is important because it sensitively influences their bandgap, and Bi is known to segregate vertically to the surface and sometimes also laterally during growth, so elemental distribution maps need to be quantified.
T. Walther
wiley   +1 more source

A combined variational and diagrammatic quantum Monte Carlo approach to the many-electron problem. [PDF]

Nat Commun, 2019
Chen K, Haule K.
europepmc   +1 more source

Fast and accurate quantum Monte Carlo for molecular crystals. [PDF]

Proc Natl Acad Sci U S A, 2018
Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A.   +5 more
europepmc   +1 more source

Species‐Specific Vulnerability of Northern Red Sea Mesophotic Corals to Accelerated Warming

Global Change Biology Communications, Volume 1, Issue 2, June 2026.
Mesophotic reefs are often considered climate refuges, yet experimental thermal‐stress reveals species‐dependent vulnerability. Skeletal optics, energy reserves, and light environment determine bleaching severity. A depth‐generalist coral resisted stress while the mesophotic specialist bleached severely.
Netanel Kramer, Na'ama‐Rose Kochman, Ayelet Zion, Maoz Fine, Yossi Loya, Daniel Wangpraseurt   +5 more
wiley   +1 more source

Quantum Monte Carlo Simulations of the Vibrational Wavefunction of the Aromatic Cyclo[10]carbon Using a Full Dimensional Permutationally Invariant Potential Energy Surface. [PDF]

J Phys Chem Lett
Gibbas BD, Kaledin M, Kaledin AL.
europepmc   +1 more source

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries. [PDF]

J Chem Theory Comput, 2019
Dash M, Feldt J, Moroni S, Scemama A, Filippi C.   +4 more
europepmc   +1 more source