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4 results in Authors: Volker Deringer

Theoretical and Computational Chemistry

A Transferable Active-Learning Strategy for Reactive Molecular Force Fields

Tom Young, Tristan Johnston-Wood, Volker Deringer, Fernanda Duarte

Version 2 posted 21 April 2021

1,206

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Theoretical and Computational Chemistry

Visualization and Quantification of Geometric Diversity in Metal–Organic Frameworks

Thomas C. Nicholas, Eugeny V. Alexandrov, Vladislav A. Blatov, Alexander P. Shevchenko, Davide M. Proserpio, Andrew L. Goodwin, Volker L. Deringer

Version 1 posted 15 July 2021

429

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Theoretical and Computational Chemistry

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski

Version 1 posted 25 March 2020

2,573

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Materials Chemistry

When can we trust structural models derived from pair distribution function measurements?

Phillip Maffettone, William Fletcher, Thomas Nicholas, Volker Deringer, Jane Allison, Lorna Smith, Andrew Goodwin

Version 1 posted 20 May 2024

250

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