Results 121 to 130 of about 4,096,407 (285)

Session Computational Chemistry

CHIMIA, 2023
Céline Wittwer
doaj  

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

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

A Lightweight Procedural Layer for Hybrid Experimental–Computational Workflows in Materials Science

Advanced Engineering Materials, EarlyView.
We unveil a prototype hybrid‐workflow framework that fuses automatedcomputation with hands‐on experiments. Built atop pyiron, a lightweight, parameterized layer translates procedure descriptions into executable manual steps, syncing instrument settings, human interventions, and data capture in real‐time today.
Steffen Brinckmann, Sarath Menon, Raphael Röske, Johannes Steinhülb, Michael Selzer, Jan Janssen, Tilmann Hickel, Ruth Schwaiger, Jörg Neugebauer   +8 more
wiley   +1 more source

Current Status and Challenges in Data Collection for Aerospace Coatings Deposited by Plasma Spraying

Advanced Engineering Materials, EarlyView.
An innovative approach has been integrated into the GRENAT project to optimize plasma spraying and coating performance. Raw materials are accelerated and melted in the plasma generated by torches, creating coatings. Monitoring sensors collect process data which are combined with ex situ characterization data.
Lila Randriamananjara, Vincent Rat, Quentin Dubreuil, Patrice Valorge, Simon Goutier, Alain Denoirjean, Olivier Messe, Céline Ruelle, Jean‐Philippe Poli   +8 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2018
David Spichiger
doaj   +2 more sources

Workflow for Design of Experiments‐Based Modeling of Species Transport and Growth Kinetics in GaN Hydride Vapor Phase Epitaxy

Advanced Engineering Materials, EarlyView.
A novel workflow for investigating hydride vapor phase epitaxy for GaN bulk crystal growth is proposed. It combines Design of experiments (DoE) with physical simulations of mass transport and crystal growth kinetics, serving as an intermediate step between DoE and experiments.
J. Tomkovič, G. Lukin, H. Torkashvand, A. Kerschbaum, M. Müller, S. Besendörfer, J. Heitmann, J. Friedrich   +7 more
wiley   +1 more source

Chemistry

, 2013
Chemistry Department Self Study Report for Academic Program ReviewChemistry Department Self Study Report Academic Program ReviewChemistry Department Self Study Report Academic Program ...
Chemistry Department, Chemistry, Self Study Report, Academic Program Review, APR   +2 more
core  

Session Computational Chemistry

CHIMIA, 2019
David Spichiger
doaj   +2 more sources

Utility-Scale Quantum Computational Chemistry. [PDF]

J Phys Chem Lett
Castaldo D, Reiher M.
europepmc   +1 more source

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