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Theoretical and Computational Chemistry

Working Paper

Modeling Molecules Under Pressure with Gaussian Potentials

Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch

Version 1 posted 23 November 2020

611

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Organic Chemistry

Working Paper

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Daniele Loco, Riccardo Spezia, François Cartier, Isabelle Chataigner, Jean-Philip Piquemal

Version 1 posted 10 March 2020

571

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Theoretical and Computational Chemistry

Working Paper

Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

Rahel Weiß, Felix Zeller, Tim Neudecker

Version 1 posted 01 December 2023

79

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Theoretical and Computational Chemistry

Review

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

Felix Zeller, Chieh-Min Hsieh, Wilke Dononelli, Tim Neudecker

Version 1 posted 01 December 2023

322

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Theoretical and Computational Chemistry

Working Paper

Crystals of Organic Acid-Bases Complexes Defy the pKa Rule Under Compression

Shovan Das, Saied Pratik, Ayan Datta

Version 1 posted 24 May 2024

117

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Theoretical and Computational Chemistry

Working Paper

Pressure Induced Rhombohedral Phase in ScF3 shows Enhanced Negative Thermal Expansion

Soumya Mondal, Shovan Das, Ayan Datta

Version 1 posted 01 October 2024

58

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Organic Chemistry

Working Paper

Disentangling the effect of pressure on a mechanochemical bromination reaction by solid-state NMR spectroscopy

Ettore Bartalucci, Christian Schumacher, Leeroy Hendrickx, Francesco Puccetti, Igor d'Anciães Almeida Silva, Rıza Dervişoğlu, Rakesh Puttreddy, Carsten Bolm, Thomas Wiegand

Version 1 posted 31 October 2022

328

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1

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Theoretical and Computational Chemistry

Working Paper

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Sourabh Kumar, Felix Zeller, Tim Stauch

Version 1 posted 12 August 2021

240

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Theoretical and Computational Chemistry

Working Paper

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

Chieh-Min Hsieh, Björn Grabbet, Felix Zeller, Sanna Benter, Tarek Scheele, Norman Sieroka, Tim Neudecker

Version 1 posted 09 June 2022

130

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Inorganic Chemistry

Working Paper

Toward Elusive Iodoplumbic Acid HPbI3: High-Energy Isochoric Synthesis of Hydronium Forms of the PbI3- Anion at Elevated Temperature and Pressure

Szymon Sobczak, Athena M. Fidelli, Jean-Louis Do, George P. Demopoulos, Audrey Moores, Tomislav Friscic, Andrzej Katrusiak

Version 1 posted 05 April 2021

413

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11 results in high-pressure chemistry in Keywords: high-pressure chemistry

Modeling Molecules Under Pressure with Gaussian Potentials

Solvation Effects Drive the Selectivity in Diels-Alder Reaction Under Hyperbaric Conditions

Calculating High-Pressure Vibrational Frequencies Analytically with the Extended Hydrostatic Compression Force Field Approach

Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime

Crystals of Organic Acid-Bases Complexes Defy the pKa Rule Under Compression

Pressure Induced Rhombohedral Phase in ScF3 shows Enhanced Negative Thermal Expansion

Disentangling the effect of pressure on a mechanochemical bromination reaction by solid-state NMR spectroscopy

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?

Toward Elusive Iodoplumbic Acid HPbI3: High-Energy Isochoric Synthesis of Hydronium Forms of the PbI3- Anion at Elevated Temperature and Pressure

11 results in Keywords: high-pressure chemistry