Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Brett Savoie"'
Publikováno v:
ACS Central Science, Vol 10, Iss 4, Pp 833-841 (2024)
Externí odkaz:
https://doaj.org/article/640081ad4ddd4128b85b748b86c3b716
Organic-inorganic hybrid perovskite semiconductors are under investigation for many applications owing to their excellent optoelectronic properties and relatively simple processing. Two-dimensional (2D) halide perovskites are an attractive class of h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9c959291fe5bdff7fcfe99905ff999f2
https://doi.org/10.26434/chemrxiv-2023-fzj5t
https://doi.org/10.26434/chemrxiv-2023-fzj5t
Autor:
Aditi Khot, Brett Savoie
Coarse-grained molecular dynamics (CGMD) simulations address lengthscales and timescales that are critical to many chemical and material applications. Nevertheless, contemporary CGMD modeling is relatively bespoke and there are no black-box CGMD meth
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b1e43ab62d05050542d861e0d00451a
https://doi.org/10.26434/chemrxiv-2023-wq9t3
https://doi.org/10.26434/chemrxiv-2023-wq9t3
Autor:
Qiyuan Zhao, Brett Savoie
Resolving the reaction networks associated with biomass pyrolysis is central to understanding product selectivity and aiding catalyst design to produce more valuable products. However, even the pyrolysis network of relatively simple $\beta$-D-Glucose
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af07a6128c777667ba89209fd1d833c7
https://doi.org/10.26434/chemrxiv-2023-0sqd4
https://doi.org/10.26434/chemrxiv-2023-0sqd4
Autor:
Qiyuan Zhao, Sai Mahit Vaddadi, Michael Woulfe, Lawal Ogunfowora, Sanjay Garimella, Olexandr Isayev, Brett Savoie
Extant reaction transition state (TS) databases are comparatively small and lack chemical diversity. Here, this data gap has been addressed using the concept of a graphically-defined model reaction to comprehensively characterize a reaction space ass
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ae73dcd9d6814fc479328554e3aa518e
https://doi.org/10.26434/chemrxiv-2022-1vmwv
https://doi.org/10.26434/chemrxiv-2022-1vmwv
The search for prebiotic chemical pathways to biologically relevant molecules is a long- standing puzzle that has generated a menagerie of competing hypotheses with limited experimental prospects for falsification. However, the advent of computationa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af93972828240a265f6279f880908113
https://doi.org/10.26434/chemrxiv-2022-mw3gb
https://doi.org/10.26434/chemrxiv-2022-mw3gb
Autor:
Qiyuan Zhao, Brett Savoie
Algorithmic reaction exploration based on transition state searches has already made inroads into many niche applications, but its potential as a general purpose tool is still largely unrealized. Ongoing progress in developing inexpensive model chemi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f2ed05966d1f4cad73b1b6f52c1a119b
https://doi.org/10.26434/chemrxiv-2022-5116j
https://doi.org/10.26434/chemrxiv-2022-5116j
Autor:
Aditi Khot, Brett Savoie
Organic polymers that exhibit both ionic and electronic conduction are of interest for energy storage devices and emerging bioelectronic applications. Nevertheless, organic mixed conductors are at an early stage of development with nascent design rul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c4b1a6772221b4e62c0cd46da559abb
https://doi.org/10.26434/chemrxiv.13668302
https://doi.org/10.26434/chemrxiv.13668302
As a chemically and structurally well-defined model for redox processes in the solid electrolyte interphase of battery electrodes, we investigate electron transfer to lithium ions at the interface between a platinum metal anode and a solid polymer el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bce1159c07c1fe4ba5496d1f027c6ab4
https://doi.org/10.26434/chemrxiv.13385186
https://doi.org/10.26434/chemrxiv.13385186
Autor:
Brett Savoie, Qiyuan Zhao
Automated reaction prediction has the potential to elucidate complex reaction networks for applications ranging from combustion to materials degradation. Although substantial progress has been made in predicting specific reaction pathways and resolvi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::45219e72046eb59fba812dfd09b6ea90
https://doi.org/10.26434/chemrxiv.13076087
https://doi.org/10.26434/chemrxiv.13076087