Results 101 to 110 of about 611,383 (325)

Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity

iScience, 2020
Summary: Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications.
Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai   +2 more
doaj  

Computational chemistry on Fujitsu vector–parallel processors: Development and performance of applications software [PDF]

, 2000
Alistair P. Rendell, Andrey A. Bliznyuk, Thomas Huber, Ross H. Nobes, Elena Akhmatskaya, Herbert Früchtl, Paul Kung, Victor Milman, Han Lung   +8 more
openalex   +1 more source

Beyond Order: Perspectives on Leveraging Machine Learning for Disordered Materials

Advanced Engineering Materials, EarlyView.
This article explores how machine learning (ML) revolutionizes the study and design of disordered materials by uncovering hidden patterns, predicting properties, and optimizing multiscale structures. It highlights key advancements, including generative models, graph neural networks, and hybrid ML‐physics methods, addressing challenges like data ...
Hamidreza Yazdani Sarvestani, Surabhi Nadigotti, Erfan Fatehi, Derek Aranguren van Egmond, Behnam Ashrafi   +4 more
wiley   +1 more source

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry. [PDF]

J Chem Theory Comput, 2023
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yang X, Yarkony D, Zhou C, Zobel JP, Lindh R.   +107 more
europepmc   +1 more source

Low‐Activation Compositionally Complex Alloys for Advanced Nuclear Applications—A Review

Advanced Engineering Materials, EarlyView.
Low‐activation compositionally complex alloys (LACCAs) are advanced metallic materials primarily composed of low‐activation elements, offering advantages such as rapid compliance with operational standards and safe recyclability. This review highlights their potential for extreme high‐temperature irradiation environments as structural materials for ...
Yangfan Wang, Hanliang Zhu, Zhiyang Wang, Zhijun Qiu, Xiao Wang, Zengxi Pan, Hongtao Zhu, Mingxing Zhang, Huijun Li   +8 more
wiley   +1 more source

Adjustable Plasmonic Core–Shell Nanoparticles for Personalized Color Vision Correction

Advanced Engineering Materials, EarlyView.
This study introduces a personalized solution for correcting color vision deficiency (CVD) by embedding tunable core‐shell metal nanoparticles—a common nanotechnology—into contact lenses. By customizing the nanoparticles’ optical properties to filter specific wavelengths, these lenses address individual visual impairments, enhancing color ...
Hyeonah Lee, Yejin Park, Mijin Kim, Myungsung Sim, Hyeran Noh   +4 more
wiley   +1 more source

Computational Chemistry. Computer Simulation Techniques

, 2021
We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems, introduce the main underlying concepts, and overview the major techniques used in this broad field of research. The concepts of an idealised computer and virtual experiment are explained. Further, we discuss various popular computational packages
openaire   +1 more source

High‐Rate Deposition and Characterization Study of CoZrO Films for On‐Chip Power Applications

Advanced Engineering Materials, EarlyView.
This study introduces a high‐rate reactive sputtering process for CoZrO films, aimed at large‐scale production of on‐chip magnetic components compatible with complementary metal oxide semiconductor (CMOS) fabrication. Characterization of the deposited films reveals that ideal magnetic properties require chemical compositions in a narrow Co:O range and ...
Elaine Ng, Leopoldo A. Hernandez, Jianliang Lin, Elizabeth Young‐Dohe, Charles R. Sullivan, Alex J. Hanson, Jean Anne C. Incorvia   +6 more
wiley   +1 more source

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

Stratospheric chemistry computations. [Ozone column densities]

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