Results 101 to 110 of about 3,429,176 (324)

Computational chemistry-assisted design of hydrazine-based fluorescent molecular rotor for viscosity sensors. [PDF]

Smart Mol, 2023
Dong M, Wang D, Yang J, Sun P, Ding W, Yang J, Yan J, Chi W.   +7 more
europepmc   +1 more source

Influence of Heat Treatment on Microstructure and Mechanical Properties at Elevated Temperatures of Nonweldable Ni‐Based Alloy Printed by Fused Filament Fabrication

Advanced Engineering Materials, EarlyView.
The fused filament‐fabricated MAR‐M247 alloy without hot isostatic pressing shows the lowest porosity of 4%. Heat treatment at 1220 °C produces coarse precipitates and carbides. Specimens heat‐treated at 1220 °C exhibit higher tensile strength (683 MPa) and elongation (10%) at room temperature.
Haneen Daoud, Ying Zheng, Agata Kulig, Natalja Agarkov, Esma Mese, Wolfgang Hofmann, Peter Würtele, Uwe Glatzel   +7 more
wiley   +1 more source

Improving Surface Quality of Titanium Electrodeposition from a Deep Eutectic Solvent with Organic and Inorganic Additives

Advanced Engineering Materials, EarlyView.
Herein, the electroplating of titanium from an organic solvent, ethaline, is shown. Polymer additives are shown to smooth the roughness of the film, and small molecule additives are shown to produce a near‐mirror finish to the deposited metal. Titanium electroreduction is desired for a variety of medical, electronic, and bonding applications but has ...
Steven Livers, Christopher Chancellor, Katarzyna Grubel, Diana Horangic, Riah Burnett, Bailey Byrd, Christina Arendt, Lance Hubbard   +7 more
wiley   +1 more source

Stratospheric chemistry computations. [Ozone column densities]

, 1975
J. Zinn, C.D. Sutherland
openalex   +2 more sources

Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations [PDF]

, 2001
Shu‐Kun Lin
openalex   +1 more source

Laser Remelting of a CrMnFeCoNi High‐Entropy Alloy: Effect of Energy Density on Elemental Segregation

Advanced Engineering Materials, EarlyView.
Laser remelting of a CrMnFeCoNi high‐entropy alloy reveals that optimal chemical homogenization occurs between 30 and 40 J·mm−2. Within this range, elemental segregation is reduced by over 30% compared to the as‐cast state. The study establishes this window as a fast, effective alternative to prolonged annealing for achieving uniform elemental ...
Ajay Talbot, Xiao Shang, Wandong Wang, Changjun Cheng, Tianyi Lyu, Yu Zou   +5 more
wiley   +1 more source

Planning a national center for large scale computation in chemistry research. Report of a workshop, Argonne National Laboratory, June 7--8, 1974

, 1974

openalex   +2 more sources

Poly(1,4‐anthraquinone) as an Organic Electrode Material: Interplay of the Electronic and Structural Properties due to the Unusual Lone‐Pair‐π Conjugation

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
In this study, the unique role of the unusual lone‐pair‐π conjugation mechanism in poly(1,4‐anthraquinone) (P14AQ) is explored as an organic electrode material. Unlike traditional π‐π interactions, P14AQ's conjugation involves lone pairs of oxygen atoms interacting with the π cloud of adjacent units, enabling stable charge transport even with minimal π‐
Xiaotong Zhang, Piotr de Silva
wiley   +1 more source

Computational Inorganic and Analytical Chemistry

CHIMIA, 1994
Our research activity in computational chemistry at the university of Fribourg is briefly presented including topics like: Electronic structure calculation of coordination compounds, density functional theory, multiplet structure calculation ...
Claude Daul
doaj   +2 more sources

Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development. [PDF]

Pharmaceuticals (Basel), 2023
Hsieh CJ, Giannakoulias S, Petersson EJ, Mach RH.   +3 more
europepmc   +1 more source