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Catalysis

Working Paper

CO2 Activation on Heterostructures of Bi2O3-Nanocluster Modified TiO2: Promoting the Critical First Step in CO2 Conversion

Michael Nolan

Version 1 posted 23 February 2018

1,089

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1

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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

496

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1

Citations

Catalysis

Working Paper

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

Sahithi Ananthaneni, Rees Rankin

Version 1 posted 17 June 2019

600

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Catalysis

Working Paper

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

Andrew J. Paterson, Petter Dunås, Martin Rahm, Per-Ola Norrby, Gabriele Kociok-Kohn, Simon E. Lewis, Nina Kann

Version 2 posted 24 January 2020

827

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Energy

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

523

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Physical Chemistry

Working Paper

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

Henrik Pedersen, Björn Alling, Hans Högberg, Annop Ektarawong

Version 3 posted 04 June 2019

918

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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

582

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Catalysis

Working Paper

A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

Igor Kowalec, Lara Kabalan, Richard Catlow, Andrew Logsdail

Version 3 posted 22 February 2022

1,113

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Inorganic Chemistry

Working Paper

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Daniel Falvey

Version 1 posted 02 April 2018

853

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Physical Chemistry

Working Paper

Liquid Water : When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Version 1 posted 13 February 2023

95

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492 results in dft in Keywords: dft

CO2 Activation on Heterostructures of Bi2O3-Nanocluster Modified TiO2: Promoting the Critical First Step in CO2 Conversion

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

Graphene Supported Tungsten Carbide as Catalyst for Electrochemical Reduction of CO2

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

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

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

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

A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

The Discrete Existence of Singlet Nitrenium Ions Revisited: Computational Studies of Non-Aryl Nitrenium Ions and Their Rearrangements

Liquid Water : When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

492 results in Keywords: dft