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pro vyhledávání: '"Arunachalam, Naveen"'
Autor:
Arunachalam, Naveen
Designing novel transition metal complexes (TMCs) holds immense potential for advancing sustainability and chemical synthesis. While high-throughput virtual screening (HTVS) workflows and density functional theory (DFT) have emerged as powerful tools
Autor:
Arunachalam, Naveen, Gugler, Stefan, Taylor, Michael G., Duan, Chenru, Nandy, Aditya, Janet, Jon Paul, Meyer, Ralf, Oldenstaedt, Jonas, Chu, Daniel B. K., Kulik, Heather J.
To accelerate exploration of chemical space, it is necessary to identify the compounds that will provide the most additional information or value. A large-scale analysis of mononuclear octahedral transition metal complexes deposited in an experimenta
Externí odkaz:
http://arxiv.org/abs/2209.05412
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wavefunction theory. To date, however, no single density functional appr
Externí odkaz:
http://arxiv.org/abs/2207.10747
Autor:
Harper, Daniel R., Nandy, Aditya, Arunachalam, Naveen, Duan, Chenru, Janet, Jon Paul, Kulik, Heather J.
Strategies for machine-learning(ML)-accelerated discovery that are general across materials composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in
Externí odkaz:
http://arxiv.org/abs/2106.10768
Autor:
Harper, Daniel R., Nandy, Aditya, Arunachalam, Naveen, Duan, Chenru, Janet, Jon Paul, Kulik, Heather J.
Publikováno v:
Journal of Chemical Physics; 2/21/2022, Vol. 156 Issue 7, p1-13, 13p
Autor:
Nandy, Aditya, Terrones, Gianmarco, Arunachalam, Naveen, Duan, Chenru, Kastner, David W., Kulik, Heather J.
Publikováno v:
Scientific Data; 11/10/2022, Vol. 9 Issue 1, p1-11, 11p
Autor:
Arunachalam, Naveen
This project was a final report for the Summer Science Program (2013), which was held at the New Mexico Institute of Mining and Technology.Abstract:The purpose of our project was to determine the orbital elements of the asteroid 137199, also known as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a716fc52474dc50a0b2fc0df32e25b74
Autor:
Arunachalam, Naveen
Article identifies conserved residues that may play a role in the physical binding of β-Ionone to hOR5A1-6.Citation: Arunachalam N., Kim S.K., Goddard W.A. (2015). “Computational Prediction of Interactions Between β-Ionone and hOR5A1-6”. Caltec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76ecd46e8d5cfb277946d78d556e3489
Akademický článek
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Autor:
Duan C; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA., Nandy A; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA., Meyer R; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA., Arunachalam N; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA., Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA. hjkulik@mit.edu.; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA. hjkulik@mit.edu.
Publikováno v:
Nature computational science [Nat Comput Sci] 2023 Jan; Vol. 3 (1), pp. 38-47. Date of Electronic Publication: 2022 Dec 22.