Results 141 to 150 of about 1,053,365 (324)

THE PREFERENTIAL STRUCTURE OF Co²⁺ SOLVATION IN AQUEOUS AMMONIA SOLUTION DETERMINING BY MONTE CARLO SIMULATION

Indonesian Journal of Chemistry, 2010
A Monte Carlo simulation was performed for Co2+ in 18.6 % aqueous ammonia solution at a temperature of 293.16 K, using ab initio pair potentials and three-body potentials for Co-H2O-H2O, Co-NH3-NH3 and Co-H2O-NH3 interactions.
Cahyorini Kusumawardani, Sukisman Purtadi, Crys Fajar Partana, Harno Dwi Pranowo, Mudasir Mudasir   +4 more
doaj   +1 more source

In Materia Shaping of Randomness with a Standard Complementary Metal‐Oxide‐Semiconductor Transistor for Task‐Adaptive Entropy Generation

Advanced Functional Materials, EarlyView.
This study establishes a materials‐driven framework for entropy generation within standard CMOS technology. By electrically rebalancing gate‐oxide traps and Si‐channel defects in foundry‐fabricated FDSOI transistors, the work realizes in‐materia control of temporal correlation – achieving task adaptive entropy optimization for reinforcement learning ...
Been Kwak, Ryun‐Han Koo, Youngchan Cho, Changhyeon Han, Dongbin Kim, Soi Jeong, Yunho Shin, Joonhyeok Choi, Jiseong Im, Jonghyun Ko, Jong‐Ho Lee, Jangsaeng Kim, Youngho Kang, Wonjun Shin, Daewoong Kwon   +14 more
wiley   +1 more source

Engineering Relative Spatial Structure of Dual Atomic Sites with Asymmetric Coordination for High‐Performance Hydrogen Evolution Activity

Advanced Functional Materials, EarlyView.
Dual‐atom catalysts featuring varying spatial configurations of metal sites (Pt1Fe1 DACs) are employed to systematically investigate the influence of spatial arrangements on the electronic structure and catalytic activity of active sites. Notably, the 3D asymmetric Pt1Fe1‐TAC dimer, featuring strong interatomic interactions, demonstrates superior ...
Yi Guan, Xiaozhang Yao, Chuang Xue, Zhongxin Song, Xiangzhong Ren, Tsun‐Kong Sham, Li‐Min Liu, Lei Zhang, Xueliang Sun   +8 more
wiley   +1 more source

Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters

, 1995
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the determination of ground ...
J. M Pacheco, Jena P., Pacheco J. M., Pacheco J. M., W Ekardt, W.-D Schöne   +5 more
core   +1 more source

Does a Morphotropic Phase Boundary Exist in ZrxHf1‐xO2‐Based Thin Films?

Advanced Functional Materials, EarlyView.
This study investigates 6 nm zirconium‐rich hafnium‐zirconium oxide thin–film metal–insulator–metal capacitors using a combination of experimental methods and machine learning–based molecular dynamics simulations to provide insight into the physical mechanisms that enhance the dielectric constant near 0 V and attribute it to the field‐induced ...
Pramoda Vishnumurthy, Richard Ganser, Dong‐Gyu Kim, Intak Jeon, Chang Hwa Jung, Hanjin Lim, Thomas Mikolajick, Susan Trolier‐McKinstry, Alfred Kersch, Uwe Schroeder   +9 more
wiley   +1 more source

Dynamical properties of the honeycomb-lattice Iridates ${\rm Na_2IrO_3}$

, 2015
We investigate the dynamical properties of ${\rm Na_2IrO_3}$. For five effective models proposed for ${\rm Na_2IrO_3}$, we numerically calculate dynamical structure factors (DSFs) with an exact diagonalization method. An effective model obtained from $ab$
Suga, Sei-ichiro, Suzuki, Takafumi, Yamada, Takuto, Yamaji, Youhei   +3 more
core   +1 more source

Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr

Advanced Functional Materials, EarlyView.
We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina, Aljoscha Söll, Jiří Šturala, Martin Veselý, Petr Levinsky, Ondřej Kaman, Florian Dirnberger, Giuliana Materzanini, Nicola Marzari, Gian‐Marco Rignanese, Borna Radatović, Vlastimil Mazánek, David Sedmidubský, Zdeněk Sofer   +13 more
wiley   +1 more source

Phonocatalysis. An ab initio simulation experiment

AIP Advances, 2016
Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation
Kwangnam Kim, Massoud Kaviany
doaj   +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, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Coherent Control of Nitrogen Nuclear Spins via the VB−${\rm V}_B^-$‐Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy, Charlie J. Patrickson, Thomas Poirier, James H. Edgar, Bruno Lopez‐Rodriguez, Viktor Ivády, Isaac J. Luxmoore   +6 more
wiley   +1 more source