Zobrazeno 1 - 10
of 973
pro vyhledávání: '"Curtiss, Larry A"'
Autor:
Dandu, Naveen K., Lee, Alex Taekyung, Ulloa, Sergio, Curtiss, Larry, Hla, Saw Wai, Ngo, Anh T.
In this work, we systematically study the electronic structure and stability of spin states of the [Fe-(tpy-ph)$_2$]$^{2+}$ molecule in both gas phase and on a Au(111) substrate using density functional theory +U (DFT+U) calculations. We find that th
Externí odkaz:
http://arxiv.org/abs/2408.07014
Autor:
Ward, Logan, Sivaraman, Ganesh, Pauloski, J. Gregory, Babuji, Yadu, Chard, Ryan, Dandu, Naveen, Redfern, Paul C., Assary, Rajeev S., Chard, Kyle, Curtiss, Larry A., Thakur, Rajeev, Foster, Ian
Scientific applications that involve simulation ensembles can be accelerated greatly by using experiment design methods to select the best simulations to perform. Methods that use machine learning (ML) to create proxy models of simulations show parti
Externí odkaz:
http://arxiv.org/abs/2110.02827
Recent studies illustrate how machine learning (ML) can be used to bypass a core challenge of molecular modeling: the tradeoff between accuracy and computational cost. Here, we assess multiple ML approaches for predicting the atomization energy of or
Externí odkaz:
http://arxiv.org/abs/1906.03233
Lithium superoxide-based high rate Li-Air batteries enabled by Di-iridium sulfur bridge active sites
Autor:
Zhang, Chengji, Wang, Shuxi, Yang, Taimin, Shan, Nannan, Singh, Sachin Kumar, Jaradat, Ahmad, Ncube, Musawenkosi K., Redfern, Paul, Subramanian, Arunkumar, Huang, Zhehao, Ngo, Anh T, Curtiss, Larry A, Salehi‐khojin, Amin
Publikováno v:
In Energy Storage Materials June 2023 60
Autor:
Esmaeilirad, Mohammadreza, Kondori, Alireza, Shan, Nannan, Saray, Mahmoud Tamadoni, Sarkar, Sreya, Harzandi, Ahmad M., Megaridis, Constantine M., Shahbazian-Yassar, Reza, Curtiss, Larry A., Segre, Carlo U., Asadi, Mohammad
Publikováno v:
In Applied Catalysis B: Environment and Energy 15 November 2022 317
Akademický článek
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Autor:
Plunkett, Samuel T., Zhang, Chengji, Lau, Kah Chun, Kephart, Megan R., Wen, JG, Chung, Duck Young, Phelan, Daniel, Ren, Yang, Amine, Khalil, Al-Hallaj, Said, Chaplin, Brian P., Wang, Hsien-Hau, Curtiss, Larry A.
Publikováno v:
In Nano Energy December 2021 90 Part B
Publikováno v:
Proceedings of the ASEE Annual Conference & Exposition. 2023, p1-11. 11p.
Autor:
Ahmadiparidari, Alireza, Fuladi, Shadi, Majidi, Leily, Plunkett, Samuel, Sarnello, Erik, Gholivand, Hamed, Hemmat, Zahra, Rastegar, Sina, Misal, Saurabh N., Jimenez, Nallely, Redfern, Paul C., Wen, Jianguo, Li, Tao, Ngo, Anh T., Khalili-Araghi, Fatemeh, Curtiss, Larry A., Salehi-Khojin, Amin
Publikováno v:
In Journal of Power Sources 15 April 2021 491
Autor:
Canepa, Pieremanuele, Jayaraman, Saivenkataraman, Cheng, Lei, Rajput, Nav Nidhi, Richards, William D., Gautam, Gopalakrishnan Sai, Curtiss, Larry A., Persson, Kristin A., Ceder, Gerbrand
Publikováno v:
Energy Environ. Sci. 8, 3718-3730 (2015)
We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in tetrahydrofuran (THF), one of the few electrolytes that can reversibly plate and strip Mg. We use \emph{ab initio} calculations and classical molecular dynamics simulat
Externí odkaz:
http://arxiv.org/abs/1511.02504