Zobrazeno 1 - 10
of 62
pro vyhledávání: '"Irina Paci"'
Nanocomposites with metallic inclusions show great promise as tunable functional materials, particularly for applications where high permittivities are desirable, such as charge-storage. These applications strain quantum mechanical computational appr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2aa0a15e241294fc823730894f31741a
https://doi.org/10.26434/chemrxiv-2021-s0vqp-v3
https://doi.org/10.26434/chemrxiv-2021-s0vqp-v3
The adsorption of polyaromatic hydrocarbons (PAHs) on metallic substrates has been of interest in the field of optoelectronics due to the possibility of designing complex materials with tunable properties through surface functionalization with organi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5b3da0433b7d399bffe10f6fa64f74c5
https://doi.org/10.26434/chemrxiv-2021-fdd6d-v2
https://doi.org/10.26434/chemrxiv-2021-fdd6d-v2
Publikováno v:
Beilstein Journal of Nanotechnology, Vol 7, Iss 1, Pp 53-61 (2016)
Background: The adsorption of organic molecules on metal surfaces has a broad array of applications, from device engineering to medical diagnosis. The most extensively investigated class of metal–molecule complexes is the adsorption of thiols on go
Externí odkaz:
https://doaj.org/article/e0b42b3838d14307a55e5afda570c11b
Publikováno v:
Chemical Science. 13:12681-12695
A model for SNAr reactivity is reported, built from relative rate data obtained by competition studies. Based only on molecular descriptors of the electrophile, the model predicts relative reactivity and site selectivity for many complex substrates.
Publikováno v:
Chemical Science. 13:3477-3488
Making accurate, quantitative predictions of chemical reactivity based on molecular structure is an unsolved problem in chemical synthesis, particularly for complex molecules. We report an approach to reactivity prediction for catalytic reactions bas
We report a multivariate linear regression model able to make accurate predictions for the rate and regioselectivity of nucleophilic aromatic substitution (SNAr) reactions based on the electrophile structure. This model uses a diverse training/test s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c32f625fe2e7caaabc1664fcee1882e1
https://doi.org/10.26434/chemrxiv-2022-71bzc
https://doi.org/10.26434/chemrxiv-2022-71bzc
Autor:
Hao Zhang, Parinaz Moazzezi, Juanjuan Ren, Brett Henderson, Cristina Cordoba, Vishal Yeddu, Arthur M. Blackburn, Makhsud I. Saidaminov, Irina Paci, Stephen Hughes, Reuven Gordon
Perovskite quantum dots (PQDs) provide a robust solution-based approach to efficient solar cells, bright light-emitting devices, and quantum sources of light. Quantifying heterogeneity and understanding coupling between dots is critical for these app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7dfe1f90d830d2cdb88ef091e76395e
http://arxiv.org/abs/2206.15403
http://arxiv.org/abs/2206.15403
Publikováno v:
Chemistry – A European Journal. 26:12359-12362
Zeise's salt, [PtCl 3 (H 2 C=CH 2 )] - , is the oldest known organometallic complex, featuring ethylene strongly bound to a platinum salt. Many derivatives are known, but none involving dinitrogen, and indeed dinitrogen complexes are unknown for both
Autor:
Sofia Donnecke, Anuj Joshi, Scott Collins, Dongju Shin, Irina Paci, J. Scott McIndoe, Ori Granot
Publikováno v:
Dalton Transactions. 49:7028-7036
Analysis of highly reactive compounds at very low concentration in solution using electrospray ionization mass spectrometry requires the use of exhaustively purified solvents. It has generally been assumed that desolvation gas purity needs to be simi
Nanocomposite materials with metallic or ceramic inclusions show great promise as highly-tunable functional materials, particularly for applications where high dielectric permittivities are desirable, such as charge-storage or energy-storage material
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16406cc6849cf5c117b532cca6a85c13
https://doi.org/10.33774/chemrxiv-2021-s0vqp
https://doi.org/10.33774/chemrxiv-2021-s0vqp