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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

1,455

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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

457

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Energy

Working Paper

Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks

Jamie W. Gittins, Chloe J. Balhatchet, Yuan Chen, Cheng Liu, David G. Madden, Sylvia Britto, Matthias Golomb, Aron Walsh, David Fairen-Jimenez, Sian Dutton, Alexander C. Forse

Version 3 posted 13 May 2021

1,339

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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

1,102

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Theoretical and Computational Chemistry

Review

Chemical Multiverse: An Expanded View of Chemical Space

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

Version 1 posted 13 May 2022

506

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Materials Chemistry

Working Paper

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne

Version 1 posted 16 May 2022

322

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1

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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

571

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2

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Analytical Chemistry

Working Paper

Quantifying the Influence of C-H···pi Interactions on Non-Aqueous Electrolyte Solubility

Sharmila Samaroo, Charley Hengesbach, Chase Bruggeman, Nunzio Carducci, Lincoln Mtemeri, Thomas Guarr, David Hickey

Version 1 posted 30 January 2023

216

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Physical Chemistry

Working Paper

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

Anna S. Bondarenko, Ilias Patmanidis, Riccardo Alessandri, Paulo C. T. Souza, Thomas L.C. Jansen, Alex H. de Vries, Siewert-Jan Marrink, Jasper Knoester

Version 1 posted 01 June 2020

482

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1

Citations

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

755

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Refine Search

15 results in structure-property relationships 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

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

Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks

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

Chemical Multiverse: An Expanded View of Chemical Space

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

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

Quantifying the Influence of C-H···pi Interactions on Non-Aqueous Electrolyte Solubility

Multiscale Modeling of Molecular Structure and Optical Properties of Complex Supramolecular Aggregates

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

15 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