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Chemistry

Working Paper

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

Sofiene Achour, Zied Hosni, Sarra Darghouth, Christopher Syme

Version 1 posted 19 August 2019

680

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Chemistry

Working Paper

First Principles Study of Reactions in Alucone Growth: the Role of the Organic Precursor

Arbresha Muriqi, Michael Nolan

Version 1 posted 16 April 2020

570

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Chemistry

Working Paper

The Role of Ru Passivation and Doping on the Barrier and Seed Layer Properties of Ru-Modiﬁed TaN for Copper Interconnects

Suresh Natarajan, Cara-Lena Nies, Michael Nolan

Version 1 posted 04 February 2020

358

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Chemistry

Working Paper

Impact of Surface Modification on the Li, Na, and K Intercalation Efficiency and Capacity of Few-Layer Graphene Electrodes

Nijamudheen Abdulrahiman, Dipobrato Sarbapalli, Jingshu Hui, Joaquín Rodríguez-López, Jose Mendoza-Cortes

Version 1 posted 23 December 2019

510

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Chemistry

Working Paper

Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions

Agustin Salcedo, Pablo Lustemberg, Ning Rui, Robert M. Palomino, Zongyuan Liu, Slavomir Nemsak, Sanjaya D. Senanayake, José A. Rodriguez, M. V. Ganduglia-Pirovano, Beatriz Irigoyen

Version 1 posted 28 May 2021

202

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Chemistry

Working Paper

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Michael Nolan

Version 1 posted 22 February 2018

1,294

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Chemistry

Working Paper

Rules governing metal coordination in clusters from Aβ-Zn(II) complexes from quantum mechanical calculations

Julen Aduriz-Arrizabalaga, José M. Mercero, David De Sancho, Xabier López

Version 1 posted 09 May 2023

53

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Chemistry

Working Paper

Understanding the Fate of the Banert Cascade of Propargylic Azides. Sigmatropic versus Prototropic Pathway

Miguel Villareal-Parra, Gabriel E. Di Gresia, Guillermo R. Labadie, Margarita M. VALLEJOS

Version 1 posted 08 February 2023

113

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Chemistry

Working Paper

First dehydrogenation of ethanol catalyzed by a single atom of d-block metals

Kaitlyn Wiegand, Ruitao Wu, Peshala Jayamaha, Delaney Collazo, Lichang Wang

Version 1 posted 10 October 2023

81

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Chemistry

Working Paper

A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12

Julian Holland, Tom Demeyere, Arihant Bhandari, Felix Hanke, Victor Milman, Chris-Kriton Skylaris

Version 1 posted 03 August 2023

163

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448 results in dft in Keywords: dft

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

First Principles Study of Reactions in Alucone Growth: the Role of the Organic Precursor

The Role of Ru Passivation and Doping on the Barrier and Seed Layer Properties of Ru-Modiﬁed TaN for Copper Interconnects

Impact of Surface Modification on the Li, Na, and K Intercalation Efficiency and Capacity of Few-Layer Graphene Electrodes

Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions

Alkaline Earth Metal Oxide Nanocluster Modification of Rutile TiO2 (110) Promotes Water Activation and CO2 Chemisorption

Rules governing metal coordination in clusters from Aβ-Zn(II) complexes from quantum mechanical calculations

Understanding the Fate of the Banert Cascade of Propargylic Azides. Sigmatropic versus Prototropic Pathway

First dehydrogenation of ethanol catalyzed by a single atom of d-block metals

A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to Solid Electrolyte: Cubic Li7La3Zr2O12

448 results in Keywords: dft