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Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy

Lorraine Malaspina, Erna K. Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, Manuel F. Ruiz-López, Rumpa Pal, Emanuel Hupf, Jens Beckmann, Ross O. Piltz, Alison J. Edwards, Simon Grabowsky, Alessandro Genoni

Version 2 posted 30 July 2019

707

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Physical Chemistry

Working Paper

Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state

Prashant Kumar, Małgorzata Katarzyna Cabaj, Aleksandra Pazio, Paulina Maria Dominiak

Version 1 posted 12 December 2017

497

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Theoretical and Computational Chemistry

Working Paper

Looking at High-Pressure Electrides Through the Lens of Quantum Crystallography: The Case of Simple Cubic Calcium

Stefano Racioppi, Eva Zurek

Version 1 posted 15 November 2024

117

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Physical Chemistry

Working Paper

Refinement of Organic Crystal Structure with Multipolar Electron Scattering Factors

Barbara Gruza, Michał Leszek Chodkiewicz, Joanna M. Krzeszczakowska, Paulina Dominiak

Version 1 posted 26 June 2019

624

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Physical Chemistry

Working Paper

New refinement strategies for pseudoatom databank - towards wider range of application

Sławomir Antonii Bojarowski, Barbara Gruza, Damian Trzybiński, Radosław Kamiński, Anna Agnieszka Hoser, Prashant Kumar, Krzysztof Woźniak, Paulina Maria Dominiak

Version 1 posted 28 January 2022

167

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Physical Chemistry

Working Paper

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin

Version 1 posted 17 January 2022

204

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Physical Chemistry

Working Paper

Resolving salt-cocrystal conundrum in multicomponent crystals by using X-ray quantum crystallography

Athul Sudheendranath, Srinu Tothadi, Amit Kumar Pradhan, Aditya Kumar Prajapati, Ashwini Nangia, Sajesh P. Thomas

Version 1 posted 03 September 2024

188

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7 results in Quantum crystallography in Keywords: Quantum crystallography

Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy

Protonated nucleobases are not fully ionized and may form stable base pairs in the crystalline state

Looking at High-Pressure Electrides Through the Lens of Quantum Crystallography: The Case of Simple Cubic Calcium

Refinement of Organic Crystal Structure with Multipolar Electron Scattering Factors

New refinement strategies for pseudoatom databank - towards wider range of application

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

Resolving salt-cocrystal conundrum in multicomponent crystals by using X-ray quantum crystallography

7 results in Keywords: Quantum crystallography