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Materials Science

Working Paper

The Different Organization of Water in Zeolite L and Its MOF Mimic

gloria tabacchi, Ettore Fois

Version 1 posted 25 February 2019

760

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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

850

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Physical Chemistry

Working Paper

Computational Modeling of Open Framework Silicates: Probing Straight Bond Angles in Ferrierite Reveals Intriguing Links Between Mineralogy, Nanomaterial Science and Technological Applications

Federica Trudu, gloria tabacchi, Ettore Fois

Version 2 posted 21 February 2019

804

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Physical Chemistry

Working Paper

Operando Monitoring the Insulator-Metal Transition of LiCoO2

Eibar Flores, Nataliia Mozhzhukhina, Ulrich Aschauer, Erik Berg

Version 1 posted 26 February 2021

482

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Organometallic Chemistry

Working Paper

Selective Manganese-Catalyzed Semihydrogenation of Alkynes with in-situ Generated H2 from KBH4 and Methanol

Ronald Farrar-Tobar, Stefan Weber, Zita Csendes, Antonio Ammaturo, Sarah Fleissner, Helmuth Hoffmann, Luis Veiros, Karl Kirchner

Version 1 posted 15 October 2021

574

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Theoretical and Computational Chemistry

Working Paper

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Hemanth Haridas

Version 1 posted 24 March 2021

302

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Organometallic Chemistry

Working Paper

Alternating substrate/ligand-metal coordination enables a low-energy pathway for C-O bond cleavage in the electrocatalytic reduction of carbon dioxide

Hemlata Agarwala, Xiaoyu Chen, Julien R. Lyonnet, Ben A Johnson, Mårten Ahlquist, Sascha Ott

Version 2 posted 21 May 2021

814

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Physical Chemistry

Working Paper

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Petr Štěpánek

Version 1 posted 27 May 2020

372

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Organic Chemistry

Working Paper

Generation of N,N-Di(4-bromophenyl)nitrenium Ion Under Acidic Conditions: Search for a Nitrenium Dication

Andrea Zeppuhar, Daniel Falvey

Version 1 posted 10 March 2020

554

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Theoretical and Computational Chemistry

Working Paper

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

Andrea Hamza, Flóra Boróka Németh, Ádám Madarász, Anton Nechaev, Petri Pihko, Pekka Peljo, Imre Pápai

Version 1 posted 27 March 2023

195

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98 results in DFT calculations in Keywords: DFT calculations

The Different Organization of Water in Zeolite L and Its MOF Mimic

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

Computational Modeling of Open Framework Silicates: Probing Straight Bond Angles in Ferrierite Reveals Intriguing Links Between Mineralogy, Nanomaterial Science and Technological Applications

Operando Monitoring the Insulator-Metal Transition of LiCoO2

Selective Manganese-Catalyzed Semihydrogenation of Alkynes with in-situ Generated H2 from KBH4 and Methanol

Rational Construction of Organic Electronic Devices Based on S-Indacene Fragments

Alternating substrate/ligand-metal coordination enables a low-energy pathway for C-O bond cleavage in the electrocatalytic reduction of carbon dioxide

Nuclear Spin Induced Optical Rotation of Functional Groups in Hydrocarbons

Generation of N,N-Di(4-bromophenyl)nitrenium Ion Under Acidic Conditions: Search for a Nitrenium Dication

N-alkylated pyridoxal derivatives as negative electrolyte materials for aqueous organic flow batteries: Computational screening

98 results in Keywords: DFT calculations