Search

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

523

Downloads

Energy

Working Paper

Defect Chemistry and Doping of BiCuSeO

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

Version 1 posted 22 June 2021

523

Downloads

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

950

Downloads

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

255

Downloads

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

1,140

Downloads

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

635

Downloads

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

1,142

Downloads

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

926

Downloads

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

662

Downloads

1

Citations

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

845

Downloads

Refine Search

17 results in Materials Design in Keywords: Materials Design

Tin Oxynitride-based Ferroelectric Semiconductors for Solar Energy Conversion Applications

Defect Chemistry and Doping of BiCuSeO

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

Materials discovery and design limits in MDABCO perovskites

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

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

Metal-Free Perovskites for Non-Linear Optical Materials

ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator

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

17 results in Keywords: Materials Design