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Catalysis

Working Paper

Importance of the Oxyl Character on the IrO2 Surface Dependent Catalytic Activity for the Oxygen Evolution Reaction

Danilo González, Javier Heras-Domingo, Mariona Sodupe, Luis Rodriguez-Santiago, Xavier Solans Monfort

Version 1 posted 09 November 2020

580

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Materials Science

Working Paper

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

Sherif Tawfik, Olexandr Isayev, Catherine Stampfl, Joseph Shapter, David Winkler, Michael J. Ford

Version 4 posted 20 August 2018

1,551

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Physical Chemistry

Working Paper

Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models

Aseem Rajan Kshirsagar, Claudio Attaccalite, Xavier Blase, Jing Li, Roberta Poloni

Version 1 posted 24 February 2021

280

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Theoretical and Computational Chemistry

Working Paper

Theoretical Study of a Derivative of Chlorophosphine with Aliphatic and Aromatic Grignard Reagents: SN2@P or the Novel SN2@Cl Followed by SN2@C?

Nandini Savoo, Lydia Rhyman, Ponnadurai Ramasami

Version 1 posted 17 November 2020

348

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Theoretical and Computational Chemistry

Working Paper

The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory

Olga S. Bokareva, Omar Baig, Mohamed Al-Marri, Oliver Kühn, Leticia Gonzalez

Version 1 posted 10 September 2020

537

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Energy

Working Paper

Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta co-doped w-AlN

Mohammad Noor-A-Alam, Oskar Olszewski, Humberto Campanella, Michael Nolan

Version 1 posted 29 October 2020

561

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Catalysis

Working Paper

Breaking Simple Scaling Relations Through Metal-Oxide Interactions: Understanding Room Temperature Activation of Methane on M-CeO2 (M= Pt, Ni or Co) Interfaces

Pablo Lustemberg, Feng Zhang, Ramón A. Gutiérrez, Pedro J. Ramírez, Sanjaya D. Senanayake, José A. Rodriguez, M. V. Ganduglia-Pirovano

Version 2 posted 12 October 2020

587

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Theoretical and Computational Chemistry

Working Paper

A DFT Study of the Hexene Hydrogenation Catalysed by the Complex RuH(CO)(Cl)(PCy3): Monophosphine vs Diphosphine Paths

Zied Hosni, Bahoueddine Tangour, Sofiene Achour

Version 1 posted 19 August 2019

438

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Physical Chemistry

Working Paper

Degradation of Pharmaceuticals Through Sequential Photon Absorption and Photoionization – the Case of Amiloride Derivatives

Kjell Jorner, Wangchuk Rabten, Tomas Slanina, Nathalie Proos Vedin, Sara Sillén, Jufang Wu Ludvigsson, Henrik Ottosson, Per-Ola Norrby

Version 2 posted 09 September 2020

660

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Organometallic Chemistry

Working Paper

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

Ana Mateo-Martínez, Hayate Saito, Hideki Yorimitsu, Carles Bo

Version 1 posted 21 June 2019

505

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Refine Search

486 results in DFT in Keywords: DFT

Importance of the Oxyl Character on the IrO2 Surface Dependent Catalytic Activity for the Oxygen Evolution Reaction

Efficient prediction of structural and electronic properties of hybrid 2D materials using complementary DFT and machine learning approaches

Bethe-Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal-Organic Frameworks using Molecular and Periodic Models

Theoretical Study of a Derivative of Chlorophosphine with Aliphatic and Aromatic Grignard Reagents: SN2@P or the Novel SN2@Cl Followed by SN2@C?

The Effect of N-Heterocyclic Carbene Units on the Absorption Spectra of Fe(II) Complexes: A Challenge for Theory

Large Piezoelectric Response and Ferroelectricity in Li and V/Nb/Ta co-doped w-AlN

Breaking Simple Scaling Relations Through Metal-Oxide Interactions: Understanding Room Temperature Activation of Methane on M-CeO2 (M= Pt, Ni or Co) Interfaces

A DFT Study of the Hexene Hydrogenation Catalysed by the Complex RuH(CO)(Cl)(PCy3): Monophosphine vs Diphosphine Paths

Degradation of Pharmaceuticals Through Sequential Photon Absorption and Photoionization – the Case of Amiloride Derivatives

On the Mechanism of the Nickel-Catalyzed Boron Insertion into the C−O Bond of Benzofuran

486 results in Keywords: DFT