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Organic Chemistry

Working Paper

Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

Alistair Sterling, Alexander Durr, Russell C. Smith, Edward Anderson, Fernanda Duarte

Version 2 posted 07 February 2020

1,465

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Inorganic Chemistry

Working Paper

Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework

Michael Fischer

Version 2 posted 14 December 2018

857

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Catalysis

Working Paper

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Mengru Li, Sung Sakong, Axel Gross

Version 1 posted 05 April 2021

416

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Materials Science

Working Paper

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

Micaela Matta, Alessandro Pezzella, Alessandro Troisi

Version 1 posted 13 December 2019

447

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Materials Chemistry

Working Paper

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

Ioanna Pallikara, Jonathan Skelton

Version 3 posted 19 August 2021

939

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Catalysis

Working Paper

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Minttu M. Kauppinen, Ville Korpelin, Anand Mohan Verma, Marko Melander, Karoliina Honkala

Version 1 posted 05 September 2019

584

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1

Citations

Inorganic Chemistry

Working Paper

Increasing the CO2 Reduction Activity of Cobalt Phthalocyanine by Modulating the σ-donor Strength of Axially Coordinating Ligands

Kevin Rivera Cruz, Yingshuo Liu, Taylor L. Soucy, Paul M. Zimmerman, Charles McCrory

Version 2 posted 31 May 2021

787

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1

Citations

Catalysis

Working Paper

DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine- Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes

Eric Greve, Jacob D. Porter, Chris Dockendorff

Version 1 posted 08 June 2018

512

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Physical Chemistry

Working Paper

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Qi Li, Adam J. Zaczek, Timothy M. Korter, J. Axel Zeitler, Michael T. Ruggiero

Version 1 posted 19 March 2018

976

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Theoretical and Computational Chemistry

Working Paper

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Daniel Davies, Christopher Savory, Jarvist Moore Frost, David Scanlon, Benjamin Morgan, Aron Walsh

Version 1 posted 03 December 2019

1,139

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546 results in Density Functional Theory in Keywords: Density Functional Theory

Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization

Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework

In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

Escaping Scaling Relationships for Water Dissociation at Interfacial Sites of Zirconia-Supported Rh and Pt Clusters

Increasing the CO2 Reduction Activity of Cobalt Phthalocyanine by Modulating the σ-donor Strength of Axially Coordinating Ligands

DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine- Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes

Quantum Mechanical Interpretation of the Ultra-Low Energy Methyl-Rotation Dynamics in Porous Metal-Organic Frameworks Probed by Low-Frequency Vibrational Spectroscopy and ab initio Simulations

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

546 results in Keywords: Density Functional Theory