Search

Theoretical and Computational Chemistry

Working Paper

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Tim Stauch, Romit Chakraborty, Martin Head-Gordon

Version 1 posted 29 August 2019

497

Downloads

Theoretical and Computational Chemistry

Working Paper

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Sourabh Kumar, Tim Stauch

Version 1 posted 26 July 2021

275

Downloads

Energy

Working Paper

Effect of Particle Size and Pressure on the Transport Properties of the Fast Ion Conductor t-Li7SiPS8

Christian Schneider, Christoph P. Schmidt, Anton Neumann, Moritz Clausnitzer, Marcel Sadowski, Sascha Harm, Christoph Meier, Timo Danner, Karsten Albe, Arnulf Latz, Wolfgang A. Wall, Bettina V. Lotsch

Version 1 posted 11 November 2022

359

Downloads

Materials Chemistry

Working Paper

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet

Fabrice Pointillart, Jessica Flores Gonzalez, Haiet Douib, Vincent Montigaud, Charles McMonagle, Boris Le Guennic, Olivier Cador, Dawid Pinkowicz, Michael Probert

Version 1 posted 15 March 2022

271

Downloads

1

Citations

Physical Chemistry

Working Paper

Under Pressure: Mechanochemical Effects on Structure and Ion Conduction in the Sodium-Ion Solid Electrolyte Na3PS4

Theodosios Famprikis, O. Ulas Kudu, James Dawson, Pieremanuele Canepa, François Fauth, Emmanuelle Suard, Mohamed Zbiri, Damien Dambournet, Olaf Borkiewicz, Houssny Bouyanfif, Steffen Emge, Clare P. Grey, Sorina Cretu, Jean-Nöel Chotard, Wolfgang Zeier, Saiful Islam, Christian Masquelier

Version 2 posted 24 June 2020

1,381

Downloads

Inorganic Chemistry

Working Paper

Manometric Real-Time Studies of the Mechanochemical Synthesis of Zeolitic Imidazolate Frameworks

Ivana Brekalo, Wenbing Yuan, Cristina Mottillo, Yuneng Lu, Yuancheng Zhang, Jose Casaban, K. Travis Holman, Stuart L. James, Frédéric Duarte, P. Andrew Williams, Kenneth D. M. Harris, Tomislav Friscic

Version 1 posted 29 July 2019

671

Downloads

1

Citations

Materials Chemistry

Working Paper

Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model

Harry Morgan, Anastassia Alexandrova

Version 2 posted 16 February 2023

385

Downloads

Physical Chemistry

Working Paper

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

Samiran Sen, Morten Ledum, Sigbjørn Løland Bore, Michele Cascella

Version 1 posted 06 February 2023

180

Downloads

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

126

Downloads

Materials Chemistry

Working Paper

Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics

Rashid Rafeek V. Valappil, Sayan Maity, Ashwini Anshu, Lavanya M. Ramaniah, Varadharajan Srinivasan

Version 3 posted 26 May 2023

299

Downloads

Refine Search

15 results in Pressure in Keywords: Pressure

Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Effect of Particle Size and Pressure on the Transport Properties of the Fast Ion Conductor t-Li7SiPS8

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet

Under Pressure: Mechanochemical Effects on Structure and Ion Conduction in the Sodium-Ion Solid Electrolyte Na3PS4

Manometric Real-Time Studies of the Mechanochemical Synthesis of Zeolitic Imidazolate Frameworks

Structures of LaH10, EuH9, and UH8 superhydrides rationalized by electron counting and Jahn-Teller distortions in a covalent cluster model

Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble

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

Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics

15 results in Keywords: Pressure