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Inorganic Chemistry

Working Paper

Controlling the Shape and Chirality of an Eight-crossing Molecular Knot

John P. Carpenter, Charlie McTernan, Jake L. Greenfield, Roy Lavendomme, Tanya K. Ronson, Jonathan Nitschke

Version 1 posted 22 October 2020

1,236

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1

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version 2 posted 10 June 2019

1,315

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Materials Science

Working Paper

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

Mihails Arhangelskis, Athanassis Katsenis, Novendra Novendra, Zamirbek Akimbekov, Dayaker Gandrath, Joseph Marrett, Ghada Ayoub, Andrew Morris, Omar Farha, Tomislav Friscic, Alexandra Navrotsky

Version 1 posted 11 September 2018

813

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Materials Science

Working Paper

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Christopher A. O’Keefe, Cristina Mottillo, László Fábián, Tomislav Friscic, Robert W. Schurko

Version 1 posted 17 June 2019

528

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Theoretical and Computational Chemistry

Working Paper

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity

Matthew Hennefarth, Anastassia N. Alexandrova

Version 1 posted 23 November 2020

1,302

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Inorganic Chemistry

Working Paper

A Quest for Parsimonious Topology of Polyhedral Cavities in Metal–Organic Frameworks

Soochan Lee, Sungmin Lee, Yuna Kwak, Masood Yousaf, Hoi Ri Moon, Sung June Cho, Noejung Park, Wonyoung Choe

Version 1 posted 13 March 2024

524

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Materials Science

Working Paper

Skyrmion Lattices in Chiral Metal–organic Frameworks

Emma Wolpert, François-Xavier Coudert, Andrew Goodwin

Version 1 posted 23 June 2020

909

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Chemical Engineering and Industrial Chemistry

Working Paper

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala

Version 2 posted 01 November 2022

1,066

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Materials Chemistry

Working Paper

Prediction of phase composition and process resilience in plasma-assisted hetero-aggregate synthesis using a machine-learning model with multivariate output

Yuanqing Lu, Timur Fazletdinov, Zhiwen Pan, Katrin Wondraczek, Lothar Wondraczek

Version 1 posted 10 November 2023

153

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1

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Materials Science

Working Paper

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

Shengli Jiang, Adji Bousso Dieng, Michael Webb

Version 1 posted 20 February 2024

737

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21 results in Topology in Keywords: Topology

Controlling the Shape and Chirality of an Eight-crossing Molecular Knot

Ab Initio Prediction of Metal-Organic Framework Structures

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

NMR-Enhanced Crystallography Aids Open Metal-Organic Framework Discovery Using Solvent-Free Accelerated Aging

Heterogeneous Intramolecular Electric Field as a Descriptor of Diels-Alder Reactivity

A Quest for Parsimonious Topology of Polyhedral Cavities in Metal–Organic Frameworks

Skyrmion Lattices in Chiral Metal–organic Frameworks

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

Prediction of phase composition and process resilience in plasma-assisted hetero-aggregate synthesis using a machine-learning model with multivariate output

Property-Guided Generation of Complex Polymer Topologies Using Variational Autoencoders

21 results in Keywords: Topology