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5 results in Keywords: Computational materials science

Combinatorial Alloying Improves Bismuth Vanadate Photoanodes via Reduced Monoclinic Distortion

P. F. Newhouse, D. Guevarra, M. Umehara, S. E. Reyes-Lillo, L. Zhou, D. A. Boyd, S. K. Suram, J. A. Haber, J. B. Neaton, John Gregoire

Version 1 posted 03 April 2018

853

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Theoretical and Computational Chemistry

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

Version 1 posted 07 December 2022

258

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Theoretical and Computational Chemistry

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version 1 posted 04 March 2022

368

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Theoretical and Computational Chemistry

Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials

Junfei Zhang, Yueqi Li, Xinbo Zhou

Version 1 posted 19 May 2022

646

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1

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Analytical Chemistry

Assessment of Adsorbate π-backbonding in Copper(I) Metal-Organic Frameworks via Multinuclear NMR Spectroscopy and Density Functional Theory Calculations

Lena M. Funke, Romit Chakraborty, Kurtis M. Carsch, Martin Head-Gordon, Jeffrey R. Long, Jeffrey A. Reimer

Version 1 posted 25 January 2023

260

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