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Energy

Working Paper

The Role of Oxygenic Groups and Sp3 Carbon Hybridization in Activated Graphite Electrodes for Vanadium Redox Flow Batteries

Ali Hassan, Asnake Sahele Haile, Theodore Tzedakis, Heine Anton Hansen, Piotr de Silva

Version 1 posted 10 May 2021

386

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Organic Chemistry

Working Paper

Mechanochemical Reactions of Cocrystals: Comparing Theory with Experiment in Making and Breaking Halogen Bonds in Solid State

Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Andrew Morris, Dominik Cincic, Tomislav Friscic

Version 1 posted 21 April 2020

337

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Organometallic Chemistry

Working Paper

DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

Jacob D. Porter, Eric Greve, Abdulmohsen Alsafran, Adam R. Benoit, Sergey V. Lindeman, Chris Dockendorff

Version 1 posted 20 April 2018

535

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Materials Science

Working Paper

Atomic Layer Deposition of CeOx Nanoclusters on TiO2

Ji Liu, Saeed Saedy, Rakshita Verma, J. Ruud van Ommen, Michael Nolan

Version 1 posted 19 May 2020

622

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Physical Chemistry

Working Paper

Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study

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

Version 1 posted 16 February 2021

517

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Catalysis

Working Paper

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

Sahithi Ananthaneni, Rees Rankin

Version 1 posted 17 June 2019

596

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Theoretical and Computational Chemistry

Working Paper

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

Tim Gould

Version 2 posted 05 September 2018

664

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Materials Science

Working Paper

Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on non-Platinum Metal-Decorated-Graphene Nanocatalysts

Tamara Lozano, Rees Rankin

Version 1 posted 20 May 2019

537

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Physical Chemistry

Working Paper

Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots for High-Performance Solar Cells

Sofia Masi, Carlos Echeverría-Arrondo, Salim K.P. Muhammed, Thi Tuyen Ngo, Perla F. Méndez, Eduardo López-Fraguas, David F. Macias-Pinilla, Josep Planelles, Juan I. Climente, Iván Mora-Seró

Version 1 posted 08 November 2019

758

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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

Christopher Zhou, William Grumbles, Thomas Cundari

Version 1 posted 14 July 2020

494

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486 results in dft in Keywords: dft

The Role of Oxygenic Groups and Sp3 Carbon Hybridization in Activated Graphite Electrodes for Vanadium Redox Flow Batteries

Mechanochemical Reactions of Cocrystals: Comparing Theory with Experiment in Making and Breaking Halogen Bonds in Solid State

DFT-Assisted Design and Evaluation of Bifunctional copper(I) Catalysts for the Direct Intermolecular Addition of Aldehydes and Ketones to Alkynes

Atomic Layer Deposition of CeOx Nanoclusters on TiO2

Strongly Bound Excitons in Metal-Organic Framework MOF-5: A Many-Body Perturbation Theory Study

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

`Diet GMKTN55' Offers Accelerated Benchmarking Through a Representative Subset Approach

Size, Composition, and Support-Doping Effects on Oxygen Reduction Activity of Platinum-Alloy and on non-Platinum Metal-Decorated-Graphene Nanocatalysts

Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots for High-Performance Solar Cells

Using Machine Learning to Predict the pKa of C–H Bonds. Relevance to Catalytic Methane Functionalization

486 results in Keywords: dft