Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Ruhee D'cunha"'
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory
Publikováno v:
The Journal of Physical Chemistry A. 127:3437-3448
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b912e2be52b3cdf1ec307af94a219711
https://doi.org/10.1021/acs.jpca.2c08430
https://doi.org/10.1021/acs.jpca.2c08430
Autor:
Ruhee D'Cunha, T. Daniel Crawford
Publikováno v:
Molecular Physics.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8237a399de3b0e880be3a839fc49435e
https://doi.org/10.1080/00268976.2022.2112627
https://doi.org/10.1080/00268976.2022.2112627
Publikováno v:
The Journal of Physical Chemistry A. 124:4861-4871
The introduction of machine-learning (ML) algorithms to quantum mechanics enables rapid evaluation of otherwise intractable expressions at the cost of prior training on appropriate benchmarks. Many computational bottlenecks in the evaluation of accur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b09343f95fdfa51fbf3ee563bb16321
https://doi.org/10.1021/acs.jpca.0c02804
https://doi.org/10.1021/acs.jpca.0c02804
Autor:
Ruhee D'Cunha, T. Daniel Crawford
Publikováno v:
The journal of physical chemistry. A. 125(15)
The challenge of assigning the absolute stereochemical configuration to a chiral compound can be overcome via accurate ab initio predictions of optical rotation, a sensitive molecular property that is further complicated by solvent effects. The solve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f08288d6e5e723dedc91f9c4ffe7b61c
https://pubmed.ncbi.nlm.nih.gov/33829790
https://pubmed.ncbi.nlm.nih.gov/33829790
Autor:
Subrata Chattopadhyay, K. V. Diveshkumar, Subho Roy, Pushpangadan Indira Pradeepkumar, Rajesh Malhotra, Mrinalkanti Kundu, Saumen Hajra, Chhanda Rarhi, Pranab Dhar, Sourav Basu, Rajib Barik, Ruhee D’cunha
Publikováno v:
IndraStra Global.
A convenient route was envisaged toward the synthesis of dihydrochelerythrine (DHCHL), 4 by intramolecular Suzuki coupling of 2-bromo-N-(2-bromobenzyl)-naphthalen-1-amine derivative 5 via in situ generated arylborane. This compound was converted to (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bfb548c4e5b0eeccd8892f54509b2709
Autor:
D'Cunha, Ruhee, Crawford, T. Daniel
Publikováno v:
Molecular Physics; May2023, Vol. 121 Issue 9/10, p1-12, 12p
Autor:
Pany, Sushree Prangya Priyadarshinee, Bommisetti, Praneeth, Diveshkumar, K. V., Pradeepkumar, P. I.
Publikováno v:
Organic & Biomolecular Chemistry; 6/28/2016, Vol. 14 Issue 24, p5779-5793, 15p