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Physical Chemistry

Working Paper

Dynamic Chiral Cyclohexanohemicucurbit[12]uril

Kamini A. Mishra, Jasper Adamson, Mario Öeren, Sandra Kaabel, Maria Fomitšenko, Riina Aav

Version 1 posted 06 July 2020

265

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Inorganic Chemistry

Working Paper

A Rare Low Spin Co(IV) Bis-Silyldiamide with High Thermal Stability: Exploring the Origin of an Unusual S = 1/2 Configuration

David Zanders, Goran Bačić, Dominique Leckie, Oluwadamilola Odegbesan, Jeremy M. Rawson, Jason Masuda, Anjana Devi, Sean Barry

Version 2 posted 27 January 2020

659

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Inorganic Chemistry

Working Paper

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Giorgia Confalonieri, Simona Quartieri, Giovanna Vezzalini, gloria tabacchi, Ettore Fois, T. Jean Daou, Rossella Arletti

Version 1 posted 27 March 2019

575

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Organic Chemistry

Working Paper

Photochemical Carbene Transfer Reactions of Aryl/Aryl Diazoalkanes – Experiment and Theory

Sripati Jana, Chao Pei, Claire Empel, Rene Koenigs

Version 1 posted 30 October 2020

598

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1

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Nanoscience

Working Paper

On-Surface Synthesis of Variable Bandgap Nanoporous Graphene

Dingguan Wang, Arramel Arramel, Xuefeng Lu, Yang Ming, Jishan Wu, Andrew Wee

Version 1 posted 08 June 2021

483

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1

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Organometallic Chemistry

Working Paper

From Prochiral N-Heterocyclic Carbenes (NHC) to Optically Pure Copper Complexes: New Opportunities in Asymmetric Catalysis

Lingyu Kong, Jennifer Morvan, Delphine Pichon, Marion Jean, Muriel Albalat, Thomas Vives, Sophie Colombel-Rouen, Michel Giorgi, Christophe Crévisy, Didier Nuel, Paola Nava, Stéphane Humbel, Nicolas Vanthuyne, Marc MAUDUIT, Hervé Clavier

Version 1 posted 05 July 2019

803

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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

235

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Organic Chemistry

Working Paper

Potential for Release of Pulmonary Toxic Ketene from Vaping Pyrolysis of Vitamin E Acetate

Dan Wu, Donal O'Shea

Version 2 posted 06 December 2019

1,796

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1

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

288

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Inorganic Chemistry

Working Paper

Fluoride Anions in All-Silica Zeolites: Studying Preferred Fluoride Sites and Dynamic Disorder with Density Functional Theory Calculations

Michael Fischer

Version 2 posted 26 March 2021

523

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Refine Search

85 results in DFT calculations in Keywords: DFT calculations

Dynamic Chiral Cyclohexanohemicucurbit[12]uril

A Rare Low Spin Co(IV) Bis-Silyldiamide with High Thermal Stability: Exploring the Origin of an Unusual S = 1/2 Configuration

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Photochemical Carbene Transfer Reactions of Aryl/Aryl Diazoalkanes – Experiment and Theory

On-Surface Synthesis of Variable Bandgap Nanoporous Graphene

From Prochiral N-Heterocyclic Carbenes (NHC) to Optically Pure Copper Complexes: New Opportunities in Asymmetric Catalysis

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

Potential for Release of Pulmonary Toxic Ketene from Vaping Pyrolysis of Vitamin E Acetate

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Fluoride Anions in All-Silica Zeolites: Studying Preferred Fluoride Sites and Dynamic Disorder with Density Functional Theory Calculations

85 results in Keywords: DFT calculations