E-LIB Suche - Ergebnisse für: Shyam Dwaraknath

1

Shared metadata for data-centric materials science:

Ghiringhelli, Luca M. ; Baldauf, Carsten ; Bereau, Tristan...
Scientific Data. 10 (2023) 1 - p. , 2023

2

Predictive stochastic analysis of massive filter-based elec..:

Barter, Daniel ; Clark Spotte-Smith, Evan Walter ; Redkar, Nikita S....
Digital Discovery. 2 (2023) 1 - p. 123-137 , 2023

Link: https://doi.org/10.1039/..

3

High-throughput calculations of charged point defect proper..:

Broberg, Danny ; Bystrom, Kyle ; Srivastava, Shivani...
npj Computational Materials. 9 (2023) 1 - p. , 2023

Link: https://doi.org/10.1038/..

4

Improving machine learning performance on small chemical re..:

Wen, Mingjian ; Blau, Samuel M. ; Xie, Xiaowei..
Chemical Science. 13 (2022) 5 - p. 1446-1458 , 2022

Link: https://doi.org/10.1039/..

5

Convergence acceleration in machine learning potentials for..:

Bayerl, Dylan ; Andolina, Christopher M. ; Dwaraknath, Shyam.
Digital Discovery. 1 (2022) 1 - p. 61-69 , 2022

Link: https://doi.org/10.1039/..

6

A flexible and scalable scheme for mixing computed formatio..:

Kingsbury, Ryan S. ; Rosen, Andrew S. ; Gupta, Ayush S....
npj Computational Materials. 8 (2022) 1 - p. , 2022

Link: https://doi.org/10.1038/..

7

Toward a Mechanistic Model of Solid–Electrolyte Interphase ..:

Spotte-Smith, Evan Walter Clark ; Kam, Ronald L. ; Barter, Daniel...
ACS Energy Letters. 7 (2022) 4 - p. 1446-1453 , 2022

Link: https://doi.org/10.1021/..

8

Performance comparison of r2SCAN and SCAN metaGGA density f..:

Kingsbury, Ryan ; Gupta, Ayush S. ; Bartel, Christopher J....
Physical Review Materials. 6 (2022) 1 - p. , 2022

Link: https://doi.org/10.1103/..

9

A representation-independent electronic charge density data..:

Shen, Jimmy-Xuan ; Munro, Jason M. ; Horton, Matthew K....
Scientific Data. 9 (2022) 1 - p. , 2022

Link: https://doi.org/10.1038/..

10

optimade-python-tools: a Python library for serving and con..:

Evans, Matthew ; Andersen, Casper ; Dwaraknath, Shyam...
Journal of Open Source Software. 6 (2021) 65 - p. 3458 , 2021

Link: https://doi.org/10.21105..

11

Effective Local Geometry Descriptor for 29Si NMR Q4 Anisotr..:

Venetos, Maxwell C. ; Dwaraknath, Shyam ; Persson, Kristin A.
The Journal of Physical Chemistry C. 125 (2021) 35 - p. 19481-19488 , 2021

Link: https://doi.org/10.1021/..

12

Quantum chemical calculations of lithium-ion battery electr..:

Spotte-Smith, Evan Walter Clark ; Blau, Samuel M. ; Xie, Xiaowei...
Scientific Data. 8 (2021) 1 - p. , 2021

Link: https://doi.org/10.1038/..

13

A chemically consistent graph architecture for massive reac..:

Blau, Samuel M. ; Patel, Hetal D. ; Spotte-Smith, Evan Walter Clark...
Chemical Science. 12 (2021) 13 - p. 4931-4939 , 2021

Link: https://doi.org/10.1039/..

14

Database of ab initio L-edge X-ray absorption near edge str..:

Chen, Yiming ; Chen, Chi ; Zheng, Chen...
Scientific Data. 8 (2021) 1 - p. , 2021

Link: https://doi.org/10.1038/..

15

OPTIMADE, an API for exchanging materials data:

Andersen, Casper W. ; Armiento, Rickard ; Blokhin, Evgeny...
Scientific Data. 8 (2021) 1 - p. , 2021

Link: https://doi.org/10.1038/..