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First-Principles Calculations

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7 results in Keywords: First-Principles Calculations

Chemistry

Working Paper

Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12

Prashun Gorai, Hai Long, Eric Jones, Shriram Santhanagopalan, Vladan Stevanovic

Version 1 posted 08 October 2019

1,452

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Chemistry

Working Paper

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

Zhenpei Zhou, Maximilian Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine

Version 1 posted 18 August 2021

520

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Chemistry

Working Paper

Antimony-bismuth alloying: the key to a major boost in the efficiency of lead-free perovskite-inspired indoor photovoltaics

Basheer Al-Anesi, G. Krishnamurthy Grandhi, Adriana Pecoraro, Vipinraj Sugathan, N.S.M. Viswanath, Harri Ali-Löytty, Maning Liu, Tero-Petri Ruoko, Kimmo Lahtonen, Debjit Manna, Sami Toikkonen, Ana Belén Muñoz-García, Michele Pavone, Paola Vivo

Version 1 posted 19 January 2023

1,044

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Chemistry

Working Paper

Let’s Uncomplicate: Mg Complexes in Mg3Sb2

Prashun Gorai, Vladan Stevanovic

Version 1 posted 01 October 2019

1,076

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Materials Science

Working Paper

Deep Learning-Driven Design of Intelligently Tailored Single-Crystal Perovskite Photocatalysts for Improved C-C Coupling

X. Zhang

Version 1 posted 15 May 2025

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Chemistry

Working Paper

Synthesis and Calculations of Wurtzite Al1−xGdxN Heterostructural Alloys

Rebecca W. Smaha, Keisuke Yazawa, Andrew Norman, John S. Mangum, Geoff L. Brennecka, Andriy Zakutayev, Sage R. Bauers, Prashun Gorai, Nancy Haegel

Version 1 posted 08 August 2022

573

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Chemistry

Working Paper

Y2Te3: A New n-type Thermoelectric Material

Michael Y. Toriyama, Dean Cheikh, Sabah K. Bux, G. Jeffrey Snyder, Prashun Gorai

Version 2 posted 23 May 2022

1,393

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7 results in First-Principles Calculations in Keywords: First-Principles Calculations

Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

Antimony-bismuth alloying: the key to a major boost in the efficiency of lead-free perovskite-inspired indoor photovoltaics

Let’s Uncomplicate: Mg Complexes in Mg3Sb2

Deep Learning-Driven Design of Intelligently Tailored Single-Crystal Perovskite Photocatalysts for Improved C-C Coupling

Synthesis and Calculations of Wurtzite Al1−xGdxN Heterostructural Alloys

Y2Te3: A New n-type Thermoelectric Material

7 results in Keywords: First-Principles Calculations