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Theoretical and Computational Chemistry

Working Paper

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

Ariel Gale, Eugen Hruska, Fang Liu

Version 2 posted 13 May 2021

577

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Inorganic Chemistry

Working Paper

Single Crystal Growth of High-Pressure Phases of Ice and Salt Hydrate Far Below the Original Melting Point by Mixing Alcohol: Crystal Structure Determination of Magnesium Chloride Heptahydrate

Keishiro Yamashita, Kazuki Komatsu, Hiroyuki Kagi

Version 2 posted 31 March 2020

705

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Inorganic Chemistry

Working Paper

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Giorgia Confalonieri, Simona Quartieri, Giovanna Vezzalini, gloria tabacchi, Ettore Fois, T. Jean Daou, Rossella Arletti

Version 1 posted 27 March 2019

591

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Materials Chemistry

Working Paper

P-T phase diagram of phosphorus revisited

Vladimir L. Solozhenko, Vladimir Turkevich

Version 1 posted 19 January 2023

548

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Materials Science

Working Paper

Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

Bo Chen, Vincent Crespi, Roald Hoffmann

Version 2 posted 05 April 2021

647

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1

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Physical Chemistry

Working Paper

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme Day, Jonathan Steed

Version 1 posted 25 June 2020

467

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Inorganic Chemistry

Working Paper

Solid-State Laser Refrigeration at GPa Pressures

Abbie S. Ganas, Elena Dobretsova, Anupum Pant, Baptiste Journaux, Xiaojing Xia, Robert G. Felsted, Peter Pauzauskie

Version 1 posted 26 June 2020

472

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Physical Chemistry

Working Paper

Reversibility in a Plastically Flexible Coordination Polymer Crystal: A High-Pressure Study

Xiaojiao Liu, Adam Michalchuk, Biswajit Bhattacharya, Franziska Emmerling, Colin R. Pulham

Version 1 posted 30 September 2020

492

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Inorganic Chemistry

Working Paper

Isolating the Role of the Node-Linker Bond in the Compression of UiO-66 Metal-Organic Frameworks

Louis Redfern, Maxime Ducamp, Megan C. Wasson, Lee Robison, Florencia Son, François-Xavier Coudert, Omar Farha

Version 1 posted 13 May 2020

606

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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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22 results in high Pressure in Keywords: high Pressure

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

Single Crystal Growth of High-Pressure Phases of Ice and Salt Hydrate Far Below the Original Melting Point by Mixing Alcohol: Crystal Structure Determination of Magnesium Chloride Heptahydrate

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

P-T phase diagram of phosphorus revisited

Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

Minimizing Polymorphic Risk Through Cooperative Computational and Experimental Exploration

Solid-State Laser Refrigeration at GPa Pressures

Reversibility in a Plastically Flexible Coordination Polymer Crystal: A High-Pressure Study

Isolating the Role of the Node-Linker Bond in the Compression of UiO-66 Metal-Organic Frameworks

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

22 results in Keywords: high Pressure