Results 111 to 120 of about 660,551 (319)

Computerized reduction of elementary reaction sets for CFD combustion modeling [PDF]

Modeling of chemistry in Computational Fluid Dynamics can be the most time-consuming aspect of many applications. If the entire set of elementary reactions is to be solved, a set of stiff ordinary differential equations must be integrated.
Wikstrom, Carl V.
core   +1 more source

Robot‐Assisted Automated Serial‐Sectioning and Imaging for 3D Microstructural Investigations

Advanced Engineering Materials, EarlyView.
A fully automated 3D microstructure characterization platform provides new insights into materials. This robot‐assisted system performs serial‐sectioning, etching, and optical imaging to generate large‐volume 3D reconstructions with submicron resolution.
Michael Moschetti, Anton Lemiasheuski, Evgenia Bajer, Ilja Porohovoj, Artur Göbel, Anja Pfennig, Dirk Bettge, Robert Maaß   +7 more
wiley   +1 more source

Linear-Scaling Quantum Circuits for Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
Magoulas I, Evangelista FA.
europepmc   +1 more source

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry [PDF]

, 2015
Riccardo Petraglia, Adrien Nicolaı̈, Matthew D. Wodrich, Michele Ceriotti, Clémence Corminbœuf   +4 more
openalex   +1 more source

Microstructural Evolution and Mechanical Performance of Plasma‐Assisted Hybrid Friction Stir Welded Dissimilar Aluminum–Copper Joints

Advanced Engineering Materials, EarlyView.
Plasma‐assisted hybrid friction stir welding of dissimilar AlCu joints employs localized plasma preheating to balance heat input and enhance plastic flow. The optimized process reduces axial force by up to 35%, refines the microstructure, and achieves ≈96% joint efficiency.
Deepak Kumar Yaduwanshi, Pankaj Shrivastava, Ganesh Chouhan, Velaphi Msomi   +3 more
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-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

Referee report. For: GoodVibes: automated thermochemistry for heterogeneous computational chemistry data [version 1; peer review: 2 approved with reservations]

, 2020
Kjell Jorner
openalex   +1 more source

iGVPT2 : an interface to computational chemistry packages for anharmonic corrections to vibrational frequencies

, 2017
iGVPT2 is a program for computing anharmonic corrections to vibration frequencies, based on force field expansion of the potential energy surface in normal mode coordinates.
Allouche, Abdul-Rahman, Barnes, Loïc, Compagnon, Isabelle, Schindler, Baptiste   +3 more
core  

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