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Inorganic Chemistry

Working Paper

Superionic Lithium Intercalation through 2 nm x 2 nm Columns in the Crystallographic Shear Phase Nb18W8O69

Kent Griffith, Clare P. Grey

Version 2 posted 31 March 2020

767

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Theoretical and Computational Chemistry

Working Paper

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O₂ Binding: Design Rules and Ambient Temperature O₂ Chemisorption in a Cobalt−Triazolate Framework

Andrew Rosen, M. Rasel Mian, Timur Islamoglu, Haoyuan Chen, Omar Farha, Justin Notestein, Randall Q. Snurr

Version 2 posted 20 January 2020

1,519

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Physical Chemistry

Working Paper

Operando Diffuse Reflectance UV-VIS Spectroelectrochemistry for Investigating Oxygen Evolution Electrocatalysts

Sebastian Wahl, Sayed M. El-Refaei, Patrick Amsalem, Ana de Oliveira Guilherme Buzanich, Norbert Koch, Nicola Pinna

Version 2 posted 09 September 2019

1,166

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Inorganic Chemistry

Working Paper

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

Aleksandr Pishtshev, Evgenii Strugovshchikov

Version 1 posted 08 July 2019

473

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Inorganic Chemistry

Working Paper

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

Olivier Charles Gagné

Version 4 posted 02 November 2020

1,156

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Theoretical and Computational Chemistry

Working Paper

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

Alexandra Wahab, Renana Gershoni-Poranne

Version 1 posted 26 February 2024

237

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Theoretical and Computational Chemistry

Working Paper

Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

Alexandra Wahab, Renana Gershoni-Poranne

Version 2 posted 04 November 2024

182

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Polymer Science

Working Paper

Physics-Guided Neural Networks for Transferable Prediction of Polymer Properties

Shengli Jiang, Michael Webb

Version 1 posted 13 September 2024

401

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Theoretical and Computational Chemistry

Working Paper

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Luke Dicks, David Graff, Kirk Jordan, Connor Coley, Edward Pyzer-Knapp

Version 1 posted 11 December 2023

824

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Organic Chemistry

Working Paper

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne

Version 1 posted 25 May 2022

665

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3

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Refine Search

17 results in Structure-property relationships in Keywords: Structure-property relationships

Superionic Lithium Intercalation through 2 nm x 2 nm Columns in the Crystallographic Shear Phase Nb18W8O69

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O2 Binding: Design Rules and Ambient Temperature O2 Chemisorption in a Cobalt−Triazolate Framework

Operando Diffuse Reflectance UV-VIS Spectroelectrochemistry for Investigating Oxygen Evolution Electrocatalysts

Discovering Ferro- and Piezoelectricity in Lead-Free Oxyhydrides Ln2H4O (Ln = Y, La)

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

COMPAS-3: a Data Set of peri-Condensed Polybenzenoid Hydrocarbons

Accelerated Diradical Character Assessment in Large Datasets of Polybenzenoid Hydrocarbons Using xTB Fractional Occupation

Physics-Guided Neural Networks for Transferable Prediction of Polymer Properties

A Physics-Inspired Approach to the Understanding of Molecular Representations and Models

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

17 results in Keywords: Structure-property relationships

Tuning the Redox Activity of Metal−Organic Frameworks for Enhanced, Selective O₂ Binding: Design Rules and Ambient Temperature O₂ Chemisorption in a Cobalt−Triazolate Framework