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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

484

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Physical Chemistry

Working Paper

Identifying Eigen-Like Hydrated Protons at Negatively Charged Interfaces

Eric Tyrode, Sanghamitra Sengupta, Adrien Sthoer

Version 1 posted 22 August 2019

574

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1

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Physical Chemistry

Working Paper

La3+ and Y3+ interactions with the carboxylic acid moiety at the liquid/vapour interface: identification of binding complexes, charge reversal, and detection limits.

Adrien Sthoer, Sanghamitra Sengupta, Ellen Adams, Robert Corkery, Heather Allen, Eric Tyrode

Version 1 posted 19 August 2021

302

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Chemical Education

Working Paper

General Chemistry Without Orbitals

Guy Lamoureux, J. F. Ogilvie

Version 1 posted 30 April 2020

1,046

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Physical Chemistry

Working Paper

Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

Arseniy A. Otlyotov, Georgiy V. Girichev, Anatolii N. Rykov, Timo Glodde, Yury Vishnevskiy

Version 1 posted 08 May 2020

404

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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

422

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Materials Science

Working Paper

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Rick W. Dorn, Matthew J. Ryan, Tae-Hoon Kim, Tian Wei Goh, Patrick M. Heintz, Lin Zhou, Wenyu Huang, Aaron Rossini

Version 1 posted 25 October 2019

431

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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

3,143

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1

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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

149

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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

561

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13 results in Molecular structure in Keywords: Molecular structure

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

Identifying Eigen-Like Hydrated Protons at Negatively Charged Interfaces

La3+ and Y3+ interactions with the carboxylic acid moiety at the liquid/vapour interface: identification of binding complexes, charge reversal, and detection limits.

General Chemistry Without Orbitals

Molecular Structure of Pyrazinamide: a Critical Assessment of Modern Gas Electron Diffraction Data from Three Laboratories

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

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

A Structure-Based Platform for Predicting Chemical Reactivity

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

A Quantum Definition of Molecular Structure

13 results in Keywords: Molecular structure