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Theoretical and Computational Chemistry

Working Paper

Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures

Gayatri Viswanathan, Anton Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch

Version 1 posted 14 January 2019

1,247

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Inorganic Chemistry

Working Paper

Hydroflux Synthesis, Chemical and Thermal Instability, Crystal and Magnetic Structures of the Oxoferrate(III, IV) K2−xFe4O7

Ralf Albrecht, Jens Hunger, Theresa Block, Rainer Pöttgen, Anatoliy Senyshyn, Thomas Doert, Michael Ruck

Version 2 posted 17 December 2018

1,051

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Biological and Medicinal Chemistry

Working Paper

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, Heather Kulik

Version 1 posted 14 September 2020

475

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Organic Chemistry

Working Paper

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

Abhishek Singh, Reman K. Singh, G Naresh Patwari

Version 1 posted 05 October 2020

353

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Organic Chemistry

Working Paper

Preparation and Crystal Structure of 1,2-Bis(2,5-Dimethylthiophen-3-Yl)ethane-1,2-Dione

Paweł Pakulski, Dawid Pinkowicz

Version 1 posted 18 March 2019

774

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Biological and Medicinal Chemistry

Working Paper

Copper–oxygen Dynamics in Tyrosinase

Nobutaka Fujieda, Sachiko Yanagisawa, Minoru Kubo, Genji Kurisu, Shinobu Itoh

Version 1 posted 06 August 2019

680

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Inorganic Chemistry

Working Paper

Bidirectional photoswitchability in an iron(III) spin crossover complex: Symmetry-breaking and solvent effects

Raul Diaz-Torres, Guillaume Chastanet, Eric Collet, Elzbieta Trzop, Phimphaka Harding, David J. Harding

Version 1 posted 15 March 2023

263

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Biological and Medicinal Chemistry

Working Paper

A novel “activation switch” motif common to all aminergic receptors

Kuo Hao Lee, Jamie Manning, Jonathan Javitch, Lei Shi

Version 1 posted 12 May 2023

324

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Inorganic Chemistry

Working Paper

Fluoride Anions in All-Silica Zeolites: Studying Preferred Fluoride Sites and Dynamic Disorder with Density Functional Theory Calculations

Michael Fischer

Version 2 posted 26 March 2021

589

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Inorganic Chemistry

Working Paper

Copper(II) and copper(I) complexes with a bidentate hydrazinic dithiocarbazate: synthesis and crystal structures

Michele Di Palma, Nicola Salvarese, Carolina Gobbi, Alessandro Dolmella, Cristina Bolzati

Version 1 posted 28 April 2023

335

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13 results in Crystal structures in Keywords: Crystal structures

Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structures

Hydroflux Synthesis, Chemical and Thermal Instability, Crystal and Magnetic Structures of the Oxoferrate(III, IV) K2−xFe4O7

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Hierarchy of π-Stacking Determines the Conformational Preference of Bis-Squaraines

Preparation and Crystal Structure of 1,2-Bis(2,5-Dimethylthiophen-3-Yl)ethane-1,2-Dione

Copper–oxygen Dynamics in Tyrosinase

Bidirectional photoswitchability in an iron(III) spin crossover complex: Symmetry-breaking and solvent effects

A novel “activation switch” motif common to all aminergic receptors

Fluoride Anions in All-Silica Zeolites: Studying Preferred Fluoride Sites and Dynamic Disorder with Density Functional Theory Calculations

Copper(II) and copper(I) complexes with a bidentate hydrazinic dithiocarbazate: synthesis and crystal structures

13 results in Keywords: Crystal structures