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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

1,149

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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

639

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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

544

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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

1,152

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Theoretical and Computational Chemistry

Working Paper

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

Srimanta Pakhira, Jose Mendoza-Cortes

Version 2 posted 15 October 2018

858

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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

533

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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

352

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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

263

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Materials Chemistry

Working Paper

Exploration of crystal chemical space using text-guided generative artificial intelligence

Hyunsoo Park, Anthony Onwuli, Aron Walsh

Version 1 posted 06 November 2024

830

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Materials Science

Working Paper

Machine Learning on a Robotic Platform for the Design of Polymer-Protein Hybrids

Matthew Tamasi, Roshan Patel, Carlos Borca, Shashank Kosuri, Heloise Mugnier, Rahul Upadhya, N. Sanjeeva Murthy, Michael Webb, Adam Gormley

Version 1 posted 24 January 2022

902

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20 results in Materials Design in Keywords: Materials Design

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

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

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

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

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

Defect Chemistry and Doping of BiCuSeO

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

Materials discovery and design limits in MDABCO perovskites

Exploration of crystal chemical space using text-guided generative artificial intelligence

Machine Learning on a Robotic Platform for the Design of Polymer-Protein Hybrids

20 results in Keywords: Materials Design