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Materials Science

Working Paper

Metal-Free Perovskites for Non-Linear Optical Materials

Thomas W. Kasel, Zeyu Deng, Austin Mroz, Christopher H. Hendon, Keith Butler, Pieremanuele Canepa

Version 1 posted 03 July 2019

903

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Materials Science

Working Paper

Fused Hybrid Linkers for Metal–Organic Frameworks-Derived Bifunctional Oxygen Electrocatalysts

Kefeng Ping, Alan Braschinsky, Mahboob Alam, Rohit Bhadoria, Valdek Mikli, Arvo Mere, Jaan Aruväli, Päärn Paiste, Sergei Vlassov, Mati Kook, Mihkel Rähn, Väino Sammelselg, Kaido Tammeveski, Nadezda Kongi, Pavel Starkov

Version 2 posted 25 April 2019

933

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Energy

Working Paper

Defect Chemistry and Doping of BiCuSeO

Michael Toriyama, Jiaxing Qu, G. Jeffrey Snyder, Prashun Gorai

Version 1 posted 22 June 2021

479

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Materials Science

Working Paper

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Steven Hartman, Arashdeep Thind, Rohan Mishra

Version 1 posted 20 July 2020

492

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Organic Chemistry

Working Paper

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

Francesco Salerno, Beth Rice, Julia A. Schmidt, Matthew J. Fuchter, Jenny Nelson, Kim Jelfs

Version 1 posted 13 December 2018

618

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Energy

Working Paper

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Minho Kim, won june kim, Tim Gould, Eok Kyun Lee, Sébastien Lebègue, Hyungjun Kim

Version 2 posted 11 September 2019

1,118

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Materials Science

Working Paper

Design rules, accurate enthalpy prediction, and synthesis of stoichiometric Eu3+ quantum memory candidates

Zachary W. Riedel, Daniel P. Shoemaker

Version 2 posted 18 October 2023

183

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Materials Chemistry

Working Paper

Materials discovery and design limits in MDABCO perovskites

Samuel D. Gale, Harry J. Lloyd, Louise Male, Mark R. Warren, Lucy K. Saunders, Paul A. Anderson, Hamish Yeung

Version 2 posted 07 July 2022

231

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Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,104

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Theoretical and Computational Chemistry

Working Paper

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama

Version 2 posted 03 February 2023

597

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16 results in Materials Design in Keywords: Materials Design

Metal-Free Perovskites for Non-Linear Optical Materials

Fused Hybrid Linkers for Metal–Organic Frameworks-Derived Bifunctional Oxygen Electrocatalysts

Defect Chemistry and Doping of BiCuSeO

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

uMBD: A Materials-Ready Dispersion Correction that Uniformly Treats Metallic, Ionic, Covalent, and van der Waals Bonding

Design rules, accurate enthalpy prediction, and synthesis of stoichiometric Eu3+ quantum memory candidates

Materials discovery and design limits in MDABCO perovskites

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

16 results in Keywords: Materials Design