Zobrazeno 1 - 10
of 71
pro vyhledávání: '"Heather Kulik"'
Autor:
Pauli, Michelle, Kulik, Heather
This interview forms part of our Humans of AI3SD Series.In this Humans of AI4SD interview she discusses the different ways her group is using machine learning, algorithm aversion, supporting researchers’ mental health and her advice for early caree
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfdc3ab43b1ce01ec684c0ca4d37cc50
https://eprints.soton.ac.uk/469313/
https://eprints.soton.ac.uk/469313/
Spin crossover (SCO) complexes, which exhibit changes in spin state in response to external stimuli, have applications in molecular electronics and are challenging materials for computational design. We curate a data set of 95 Fe(II) SCO complexes (S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eafdb40448f62b9b9c9d7711b722a818
https://doi.org/10.26434/chemrxiv-2023-kqbhs
https://doi.org/10.26434/chemrxiv-2023-kqbhs
We survey over 230,000 crystallized mononuclear transition metal complexes (TMCs) to identify trends in preferred geometric structure and metal coordination. While we observe d-filling to influence coordination preference, with late TMCs preferring l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84c7902a32b84ec78ee6c4caac416e2c
https://doi.org/10.26434/chemrxiv-2023-rpqv6
https://doi.org/10.26434/chemrxiv-2023-rpqv6
The challenge of direct partial oxidation of methane to methanol has motivated the targeted search of metal-organic frameworks (MOFs) as a promising class of materials for this transformation because of their site-isolated metals with tunable ligand
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8a0cc953c2b65bbf49c07dc572f425a
https://doi.org/10.26434/chemrxiv-2023-cj9p9
https://doi.org/10.26434/chemrxiv-2023-cj9p9
The most widely used approach to calculate a material’s gravimetric surface area, i.e. surface area per unit mass, is the Brunauer-Emmett-Teller (BET) method. The BET method computes the surface area of a material given the adsorption isotherm of a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b85acaaa9608ae7d5c996a4a8c9c92ce
https://doi.org/10.26434/chemrxiv-2023-pzkl0
https://doi.org/10.26434/chemrxiv-2023-pzkl0
Autor:
Vivian Zhang, Joseph Accardo, Ilia Kevlishvili, Eliot Woods, Steven Chapman, Christopher Eckdahl, Heather Kulik, Julia Kalow
Dithioalkylidenes are a recently-developed class of conjugate acceptors that undergo thiol exchange via an associative mechanism and have been used for reprocessable vitrimers, amine sensors, and degradable networks. Here, we show that the exchange r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d4c0a13d0bb0df4a1f22fc49059d48c2
https://doi.org/10.26434/chemrxiv-2023-qfrc0
https://doi.org/10.26434/chemrxiv-2023-qfrc0
Publikováno v:
Journal of Materials Chemistry A. 10:24802-24812
Two distinct N-containing POCs show exceptional Br2 vapor adsorption ability and different reversibility of adsorption by forming charge-transfer complexes with polybromide species, as demonstrated by experimental investigations and DFT calculations.
Autor:
Woo Seok Lee, Yeongsu Cho, Eric Powers, Watcharaphol Paritmongkol, Tomoaki Sakurada, Heather Kulik, William Tisdale
Publikováno v:
Proceedings of the MATSUS23 & Sustainable Technology Forum València (STECH23).
When a many-body wave function of a system deviates far from a single reference determinant, high-level multireference methods are required to properly explain the system. Multireference diagnostics to estimate the magnitude of such static correlatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6dbcba055e59305512b8dbb49d99560e
https://doi.org/10.26434/chemrxiv-2022-c129n
https://doi.org/10.26434/chemrxiv-2022-c129n
Autor:
Xin He, Tzuhsiung Yang, Andrei Iliescu, Maxx Arguilla, Tianyang Chen, Heather Kulik, Mircea Dinca
The scission of the O–O bond in O2 and the formation of O–O bonds during the evolution of O2 in photosynthesis are the engines of aerobic life as we know it. Likewise, the reduction of O2 and its reverse, the oxidation of reduced oxygen species t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::65a51eaac0e9bf4338b213093704d39b
https://doi.org/10.26434/chemrxiv-2022-14g3n
https://doi.org/10.26434/chemrxiv-2022-14g3n