Results 171 to 180 of about 12,451 (198)

A Bayesian approach to spectroscopic depth sectioning for locating dopant atoms

Journal of Microscopy, EarlyView.
Abstract Locating dopants in 3D is of great interest as advanced materials and devices increasingly rely on control at atomic dimensions, and microscopy tools are constantly in development for this purpose. One potential tool is electron energy loss spectroscopy (EELS) depth sectioning, where a core‐loss signal is collected as a function of electron ...
Michael Deimetry, Timothy C. Petersen, Matthew Weyland, Scott D. Findlay   +3 more
wiley   +1 more source

Surface Ligand Engineering in Quantum Dot Photocatalysis: Mechanisms, Design Principles, and Applications

Advanced Chemical Engineering, Volume 1, Issue 2, December 2026.
Surface ligands govern quantum dot photocatalysis through thermodynamic band‐edge tuning, kinetic charge‐transfer regulation, and microenvironmental control. Rational ligand engineering, using short‐chain, inorganic, conjugated, or dual‐ligand systems, enables efficient solar fuel production, selective organic transformations, environmental remediation,
Yali Weng, Huakang Yang, Zining Zhang, Yue Zhou, Dongxiang Luo, Xiao Liu   +5 more
wiley   +1 more source

Kinetic Study on the Reaction of Phenylperoxy Radicals With Nitric Oxide

International Journal of Chemical Kinetics, Volume 58, Issue 12, Page 1039-1045, December 2026.
ABSTRACT Cavity ring‐down spectroscopy (CRDS) and quantum cascade laser absorption spectroscopy (QCLAS), in conjunction with pulsed laser photolysis, were employed to investigate the reaction between phenylperoxy radicals (C6H5O2) and nitric oxide (NO) at a temperature of 296 ± 4 K. The experiment was carried out under N2 as bath gas.
Maya Matsushita, Michiya Fujita, Kenichi Tonokura   +2 more
wiley   +1 more source

The Dual‐Atom Dispersed Catalysts for High‐Performance Li–S Batteries

Carbon Neutralization, Volume 5, Issue 6, November 2026.
With near 100% atomic utilization and tunable coordination environments, dual atom‐dispersed catalysts (DACs) effectively enhance LiPSs adsorption, lower conversion energy barriers, and accelerate sulfur redox reactions. This review covers design principles, catalytic mechanisms, and future directions for DACs in scalable, high‐performance Li–S ...
Lihong Yang, Chengwei Ma, Jiangqi Zhou
wiley   +1 more source

The Anomalously High Boiling Point of Water Revisited

ChemistryOpen, Volume 15, Issue 11, November 2026.
Pairwise interactions between binary hydrides depend mainly on size, not dipole moment. Small hydrides experience less steric repulsion, bringing molecules closer together and strengthening hydrogen bonds, which explains their high boiling points. Typically, boiling points increase with molecular weight because dispersion forces strengthen.
Lucas de Azevedo Santos, Siebe Lekanne Deprez, F. Matthias Bickelhaupt, Célia Fonseca Guerra   +3 more
wiley   +1 more source

Analyzing the Azorubine (E122) Adsorption Mechanism on Alumina Using Molecular Dynamics Simulation and the Density Functional Theory Approach

ChemistryOpen, Volume 15, Issue 11, November 2026.
Molecular dynamics and density functional theory simulations reveal that azorubine (E122) is strongly chemisorbed onto γ‐Al2O3 (radial distribution function distances <3.5 Å), with form 2 showing the highest adsorption energy (−917.107 kcal/mol). Noncovalent interactions (NCI)/reduced density gradient and HOMO–LUMO analyses identify the active sites ...
Anouar Ameziane El Hassani, Malika Khnifira, Issam Ameziane El Hassani, Mohamed Adadi, Mohammed ALSaeedy, Adil Touimi Benjelloun, Mohamed Abdennouri   +6 more
wiley   +1 more source

Structural, Elastic, Electronic, and Optical Properties of Mixed‐Halide CsSnClxI3−x Perovskites: A First‐Principles Study

physica status solidi (b), Volume 263, Issue 11, November 2026.
A comprehensive first‐principles study reveals the structural, mechanical, electronic, and optical evolution of lead‐free mixed‐halide CsSnClxI3−x inorganic perovskites. The systematic substitution of chlorine with iodine tailors the optoelectronic bandgap into the optimal single‐junction photovoltaic window.
Ahmad I. Ayesh
wiley   +1 more source

vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI

Journal of Computational Chemistry, Volume 47, Issue 28, October 30, 2026.
vibe‐qc is an open‐source, general‐purpose electronic‐structure code for molecules and solids, developed almost entirely with agentic AI under expert human direction. Molecular and periodic calculations use a common interface. Independent reference calculations form a reusable validation set.
Michael F. Peintinger
wiley   +1 more source

HgH2 meets relativistic quantum crystallography. How to teach relativity to a non-relativistic wavefunction [PDF]

Acta Crystallographica Section A: Foundations and Advances, 2021
The capability of X-ray constrained wavefunction (XCW) fitting to introduce relativistic effects into a non-relativistic wavefunction is tested. It is quantified how much of the reference relativistic effects can be absorbed in the non-relativistic XCW ...
Lukas Bucinsky, Dylan Jayatilaka, Simon Grabowsky   +2 more
exaly   +2 more sources

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Remarks on X-ray constrained/restrained wavefunction fitting

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2022
Alessandro Genoni, Hans-Beat Bürgi
exaly