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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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1

Citations

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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Physical Chemistry

Working Paper

Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

Fredy W. Aquino, Ravindra Shinde, Bryan Wong

Version 2 posted 31 January 2020

611

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Catalysis

Working Paper

Glycosidic C-O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission

Paul Dauenhauer, Vineet Maliekkal, Matthew Neurock

Version 1 posted 14 May 2020

460

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1

Citations

Organometallic Chemistry

Working Paper

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

Diego Andrada, Sergi Danés, Lisa Wirtz, Carsten Mueller, Volker Huch, Theresa Block, Rainer Pöttgen, André Schäfer

Version 1 posted 29 November 2019

573

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1

Citations

Physical Chemistry

Working Paper

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Sharma Yamijala, Ravindra Shinde, Bryan Wong

Version 1 posted 20 January 2020

754

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Catalysis

Working Paper

Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

Michael Nolan, Stephen Rhatigan

Version 1 posted 23 October 2018

558

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Biological and Medicinal Chemistry

Working Paper

Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane

Jonathan Gropp, Mark Iron, Itay Halevy

Version 3 posted 20 October 2020

961

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Materials Science

Working Paper

Mechanism of the HF Pulse in the Thermal Atomic Layer Etch of HfO2 and ZrO2: A First Principles Study

Rita Mullins, Suresh Natarajan, Simon D. Elliott, Michael Nolan

Version 1 posted 12 December 2019

730

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Catalysis

Working Paper

Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide

Kushagra Agrawal, Alberto Roldan, Nanda Kishore, Andrew J Logsdail

Version 1 posted 19 March 2021

345

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Refine Search

517 results in DFT, Density Functional Theory in Keywords: DFT, Density Functional Theory

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

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

Fractional Occupation Numbers and SIC-Scaling Methods with the Fermi-Lowdin Orbital SIC Approach

Glycosidic C-O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Activation of Water on MnOx-Modified Rutile (110) and Anatase (101) TiO2 and the Role of Cation Reduction

Theoretical Estimates of Equilibrium Carbon and Hydrogen Isotope Effects in Microbial Methane Production and Anaerobic Oxidation of Methane

Mechanism of the HF Pulse in the Thermal Atomic Layer Etch of HfO2 and ZrO2: A First Principles Study

Decomposition of Formic Acid over Orthorhombic Molybdenum Carbide

517 results in Keywords: DFT, Density Functional Theory