Results 71 to 80 of about 857,070 (293)
Advanced Functional Materials, EarlyView.This review systematically highlights the latest achievements in mixed‐valence states relevant to hydrogen and oxygen evolution reactions, providing essential insights into future directions and methods for large‐scale practical implementation. This critical review is expected to provide an overview of recent advancements in diverse valence‐state metal
Jitendra N. Tiwari +4 more
wiley +1 more source
A multi-scale Monte Carlo method for electrolytes
New Journal of Physics, 2015 Artifacts arise in the simulations of electrolytes using periodic boundary conditions (PBCs). We show the origin of these artifacts are the periodic image charges and the constraint of charge neutrality inside the simulation box, both of which are ...
Yihao Liang, Zhenli Xu, Xiangjun Xing
doaj +1 more source
A simple and efficient approach to the optimization of correlated wave functions
, 2005 We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations.
Anthony Scemama +3 more
core +1 more source
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Advanced Functional Materials, EarlyView.We present a fully automated Bayesian optimization (BO) protocol for the parameterization of nonbonded interactions in coarse‐grain CG force fields (BACH). Using experimental thermophysical data, we apply the protocol to a broad range of liquids, spanning linear, branched, and unsaturated hydrocarbons, esters, triglycerides, and water.
Janak Prabhu +3 more
wiley +1 more source
Multilevel coarse graining and nano--pattern discovery in many particle stochastic systems [PDF]
, 2011 In this work we propose a hierarchy of Monte Carlo methods for sampling equilibrium properties of stochastic lattice systems with competing short and long range interactions.
Are +34 more
core +2 more sources
Speckle‐Engineered Upconversion Amplification in Nanoemulsion‐Templated Hydrogel Microdomes
Advanced Functional Materials, EarlyView.Nanoemulsion‐confined PEGDA microdomes generate speckle‐like excitation fields that strongly amplify upconversion luminescence upon dehydration, enabling filter‐free visible readout with reversible on–off switching. DMD‐based lithography yields scalable, shape‐programmable arrays for moisture‐responsive displays and optical encryption.
Chaeyeong Ryu +13 more
wiley +1 more source
Jurnal Ilmu Dasar, 2018 Have analyzed comparative analytical and numerical computation solutions in the case of magnetic flux to the circular loop of radius R as far apart as H around the current I in the wire.
Ady E.P Haning, Ali Warsito
doaj +1 more source
Algorithmic Design of Disordered Networks With Arbitrary Coordination: Application to Biophotonics
Advanced Functional Materials, EarlyView.Predictive Design of Disordered Networks: Disordered network‐like morphologies are abundant in nature, from cytoskeletal networks to bone structures and chalcogenide glasses. These structures are naturally hard to characterize. A new algorithmic tool extends the established Wooten–Weaire–Winer (WWW) algorithm to valencies above 4.
Florin Hemmann +3 more
wiley +1 more source
Introduction to stochastic error correction methods
, 2000 We propose a method for eliminating the truncation error associated with any subspace diagonalization calculation. The new method, called stochastic error correction, uses Monte Carlo sampling to compute the contribution of the remaining basis vectors ...
Caselle +20 more
core +1 more source