Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Subramanian K. R. S. Sankaranarayan"'
Accurate determination of solvation free energies of neutral organic compounds from first principles
Autor:
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvati
Externí odkaz:
https://doaj.org/article/196a3e9a85954eee90c95898bb4c8175
Autor:
Sukriti Manna, Troy D. Loeffler, Rohit Batra, Suvo Banik, Henry Chan, Bilvin Varughese, Kiran Sasikumar, Michael Sternberg, Tom Peterka, Mathew J. Cherukara, Stephen K. Gray, Bobby G. Sumpter, Subramanian K. R. S. Sankaranarayanan
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-10 (2022)
Reinforcement learning algorithms are emerging as powerful machine learning approaches. This paper introduces a novel machine-learning approach for learning in continuous action space and applies this strategy to the generation of high dimensional po
Externí odkaz:
https://doaj.org/article/856fb35b358a4d51a94ca42f1d112763
Autor:
Xu Zhang, Hoang Nguyen, Jeffrey T. Paci, Subramanian K. R. S. Sankaranarayanan, Jose L. Mendoza-Cortes, Horacio D. Espinosa
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-11 (2021)
Abstract This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation pathways. It incorporates a multi-objective genetic algorithm, training and screening property set
Externí odkaz:
https://doaj.org/article/66cdaba6ba7a4b70a40be14e87599a73
Autor:
Srilok Srinivasan, Rohit Batra, Henry Chan, Ganesh Kamath, Mathew J. Cherukara, Subramanian K. R. S. Sankaranarayanan
Publikováno v:
ACS Omega, Vol 6, Iss 19, Pp 12557-12566 (2021)
Externí odkaz:
https://doaj.org/article/a5492fddd7874a6093e8d4eb60d5da50
Autor:
Sandeep Madireddy, Ding-Wen Chung, Troy Loeffler, Subramanian K. R. S. Sankaranarayanan, David N. Seidman, Prasanna Balaprakash, Olle Heinonen
Publikováno v:
Scientific Reports, Vol 9, Iss 1, Pp 1-10 (2019)
Abstract Atom-probe tomography (APT) facilitates nano- and atomic-scale characterization and analysis of microstructural features. Specifically, APT is well suited to study the interfacial properties of granular or heterophase systems. Traditionally,
Externí odkaz:
https://doaj.org/article/44bbc6b308d1471da03b8e1a1ab3c668
Autor:
Hai-Tian Zhang, Fan Zuo, Feiran Li, Henry Chan, Qiuyu Wu, Zhan Zhang, Badri Narayanan, Koushik Ramadoss, Indranil Chakraborty, Gobinda Saha, Ganesh Kamath, Kaushik Roy, Hua Zhou, Alexander A. Chubykin, Subramanian K. R. S. Sankaranarayanan, Jong Hyun Choi, Shriram Ramanathan
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-7 (2019)
Functional materials that act as bio-sensing media when interfaced with complex bio-matter are attractive for health sciences and bio-engineering. Here, the authors report room temperature enzyme-mediated spontaneous hydrogen transfer between a perov
Externí odkaz:
https://doaj.org/article/d6119cd23af24680baf22f4158decf1d
Autor:
Henry Chan, Mathew J. Cherukara, Badri Narayanan, Troy D. Loeffler, Chris Benmore, Stephen K. Gray, Subramanian K. R. S. Sankaranarayanan
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-14 (2019)
A computationally efficient description of ice-water systems at the mesoscopic scale is challenging due to system size and timescale limitations. Here the authors develop a machine-learned coarse-grained water model to elucidate the ice nucleation pr
Externí odkaz:
https://doaj.org/article/e694cefa440e4058adee19ae8691e135
Autor:
Mandek Richardson, Pradipta K. Das, Samuel Morrill, Kamlesh J. Suthar, Subramanian K. R. S. Sankaranarayanan, Venkat R. Bhethanabotla
Publikováno v:
Sensors, Vol 22, Iss 11, p 4096 (2022)
Label-free biosensors are plagued by the issue of non-specific protein binding which negatively affects sensing parameters such as sensitivity, selectivity, and limit-of-detection. In the current work, we explore the possibility of using the Rayleigh
Externí odkaz:
https://doaj.org/article/bf9ca9fe5cc247089ac3311d1bd89afc
Autor:
Dongjin Kim, Myungwoo Chung, Jerome Carnis, Sungwon Kim, Kyuseok Yun, Jinback Kang, Wonsuk Cha, Mathew J. Cherukara, Evan Maxey, Ross Harder, Kiran Sasikumar, Subramanian K. R. S. Sankaranarayanan, Alexey Zozulya, Michael Sprung, Dohhyung Riu, Hyunjung Kim
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-7 (2018)
The structural changes at low-coordination sites of nanocatalysts such as edges, remain poorly understood. Here, the authors report observations of high-lattice distortion at edges of Pt nanocrystals during heterogeneous catalytic methane oxidation b
Externí odkaz:
https://doaj.org/article/0b9b6c370e87408ea14d796282f7a495
Autor:
Diana Berman, Badri Narayanan, Mathew J. Cherukara, Subramanian K. R. S. Sankaranarayanan, Ali Erdemir, Alexander Zinovev, Anirudha V. Sumant
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-9 (2018)
Stress-induced tribochemical reactions that reduce friction at sliding interfaces typically require liquid lubricants. Here, the authors discover the nanoscale tribocatalytic formation of onion-like carbon from 2D MoS2 and nanodiamond under dry and o
Externí odkaz:
https://doaj.org/article/eedad2b155f24161825a03c03125dc3a