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Physical Chemistry

Working Paper

t1-Noise Eliminated Dipolar Heteronuclear Multiple-Quantum Coherence Solid-State NMR Spectroscopy

Amrit Venkatesh, Xuechen Luan, Frédéric Perras, Ivan Hung, Wenyu Huang, Aaron Rossini

Version 1 posted 02 July 2020

428

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Catalysis

Working Paper

A Structure-Based Platform for Predicting Chemical Reactivity

Frederik Sandfort, Felix Strieth-Kalthoff, Marius Kühnemund, Christian Beecks, Frank Glorius

Version 1 posted 21 October 2019

3,574

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1

Citations

Physical Chemistry

Working Paper

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

Yury Vishnevskiy

Version 1 posted 21 August 2023

60

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Theoretical and Computational Chemistry

Working Paper

A Quantum Definition of Molecular Structure

Lucas Lang, Henrique Musseli Cezar, Ludwik Adamowicz, Thomas Bondo Pedersen

Version 2 posted 11 October 2023

590

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Theoretical and Computational Chemistry

Working Paper

The influence of the crystal sponge framework on guest molecule conformation

Eleanor Soper, Simon Coles, Graeme Day

Version 1 posted 12 July 2024

151

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Physical Chemistry

Working Paper

Si6Tip6: the Largest and Most Complicated Ever Experimental Gas Phase Molecular Structure

Yury Vishnevskiy, Yannic Heider, David Scheschkewitz

Version 1 posted 21 May 2024

154

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Materials Chemistry

Working Paper

Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

Caitlin McCandler, Antti Pihlajamäki, Sami Malola, Hannu Häkkinen, Kristin Persson

Version 1 posted 07 March 2024

348

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Inorganic Chemistry

Working Paper

Unravelling the molecular structure and confinement of an or-ganometallic catalyst heterogenized within amorphous porous polymers

Ribal Jabbour, Christopher Ashling, Arafat Hossain Khan, Dorothea Wisser, Pierrick Berruyer, Ashta Ghosh, Alisa Ranscht, David A. Keen, Eike Brunner, Jérôme Canivet, Thomas D. Bennett, Caroline Mellot-Draznieks, Anne Lesage, Florian M. Wisser

Version 1 posted 30 August 2022

231

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Physical Chemistry

Working Paper

Calcite surfaces modified with carboxylic acids (C2 to C18): layer organization, wettability, and stability properties

Natalia Wojas, Eric Tyrode, Robert Corkery, Marie Ernstsson, Viveca Wallqvist, Mikael Järn, Agne Swerin, Joachim Schoelkopf, Patrick A. C. Gane, Per Claesson

Version 1 posted 09 May 2023

169

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Theoretical and Computational Chemistry

Working Paper

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

Tian Lu

Version 1 posted 08 June 2021

698

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17 results in Molecular structure in Keywords: Molecular structure

t1-Noise Eliminated Dipolar Heteronuclear Multiple-Quantum Coherence Solid-State NMR Spectroscopy

A Structure-Based Platform for Predicting Chemical Reactivity

RotGT-2023: A Benchmark Data Set of Rotational g Tensors

A Quantum Definition of Molecular Structure

The influence of the crystal sponge framework on guest molecule conformation

Si6Tip6: the Largest and Most Complicated Ever Experimental Gas Phase Molecular Structure

Gold-Thiolate Nanocluster Dynamics and Intercluster Reactions Enabled by a Machine Learned Interatomic Potential

Unravelling the molecular structure and confinement of an or-ganometallic catalyst heterogenized within amorphous porous polymers

Calcite surfaces modified with carboxylic acids (C2 to C18): layer organization, wettability, and stability properties

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

17 results in Keywords: Molecular structure