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Inorganic Chemistry

Working Paper

Comparison of Chemical and Interpretative Methods: The Carbon-boron π-Bond as a Test Case

Radhika Gupta, Elixabete Rezabal, Golshid Hasrack, Gilles Frison

Version 3 posted 11 August 2020

1,060

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Biological and Medicinal Chemistry

Working Paper

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Ioannis Stylianakis, Steve Scheiner, Isaiah Arkin, Nikolas Glykos, Antonios Kolocouris

Version 1 posted 08 January 2020

452

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Theoretical and Computational Chemistry

Working Paper

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

Gregory Anderson, Raghu Nath Behera, Ravi V. Gomatam

Version 2 posted 07 January 2020

975

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Organic Chemistry

Working Paper

Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals

Karnjit Parmar, Michel Gravel

Version 1 posted 10 October 2022

272

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Theoretical and Computational Chemistry

Working Paper

1,3 dipolar cycloaddition of münchnones: Factors behind the regio-selectivity

Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González

Version 1 posted 07 September 2022

232

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Theoretical and Computational Chemistry

Working Paper

Stereoelectronics-Aware Molecular Representation Learning

Daniil Boiko, Thiago Reschützegger, Benjamin Sanchez-Lengeling, Samuel Blau, Gabriel Gomes

Version 1 posted 19 July 2022

1,601

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1

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Physical Chemistry

Working Paper

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

Sasha Gazzari, Kerry Wrighton-Araneda, Diego Cortes-Arriagada

Version 1 posted 23 July 2020

251

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Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

486

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Theoretical and Computational Chemistry

Working Paper

How do NMR coupling constants correlate with σ-donation in NHCs and their derivatives?

Radhika Gupta, Gilles Frison

Version 2 posted 04 September 2024

172

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9 results in NBO in Keywords: NBO

Comparison of Chemical and Interpretative Methods: The Carbon-boron π-Bond as a Test Case

Folding of the Transmembrane 25-Residues Influenza A M2 and Ala-25 Peptides

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals

1,3 dipolar cycloaddition of münchnones: Factors behind the regio-selectivity

Stereoelectronics-Aware Molecular Representation Learning

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

Phosphorene–Fullerene Nanostructures: A First-Principles Study

How do NMR coupling constants correlate with σ-donation in NHCs and their derivatives?

9 results in Keywords: NBO