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Theoretical and Computational Chemistry

Working Paper

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

753

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Theoretical and Computational Chemistry

Working Paper

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Seoin Back, Junwoong Yoon, Nianhan Tian, Wen Zhong, Kevin Tran, Zachary Ulissi

Version 1 posted 21 May 2019

1,022

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Physical Chemistry

Working Paper

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Thomas Manz, Taoyi Chen, Daniel J. Cole, Nidia Gabaldon Limas, Benjamin Fiszbein

Version 1 posted 15 October 2018

1,028

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2

Citations

Catalysis

Working Paper

Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

Divya Bohra, Isis Ledezma-Yanez, Guanna Li, Wiebren De Jong, Evgeny A. Pidko, Wilson A. Smith

Version 1 posted 10 October 2018

713

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Catalysis

Working Paper

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

Seoin Back, Kevin Tran, Zachary Ulissi

Version 1 posted 10 April 2020

1,194

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Organometallic Chemistry

Working Paper

η^2 bonded Nickel(0) thiophene π-complexes - identifying the missing link in catalyst transfer polymerization

Weiying He, Brian O. Patrick, Pierre Kennepohl

Version 2 posted 03 May 2018

917

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Materials Science

Working Paper

Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors

Yu Jing, Thomas Heine

Version 1 posted 03 September 2018

1,193

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Organometallic Chemistry

Working Paper

How Metallylenes Activate Small Molecules

Pascal Vermeeren, Michael T. Doppert, F. Matthias Bickelhaupt, Trevor Hamlin

Version 1 posted 27 January 2021

310

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Catalysis

Working Paper

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

Eric Greve, Jacob D. Porter, Chris Dockendorff

Version 2 posted 21 January 2020

758

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Catalysis

Working Paper

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

Seoin Back, Jonggeol Na, Zachary Ulissi

Version 1 posted 13 October 2020

1,104

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Refine Search

26 results in density functional theory calculations in Keywords: density functional theory calculations

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Convolutional Neural Network of Atomic Surface Structures to Predict Binding Energies for High-Throughput Screening of Catalysts

Introducing DDEC6 Atomic Population Analysis: Part 5. New Method to Compute Polarizabilities and Dispersion Coefficients

Lateral Adsorbate Interactions Inhibit HCOO- While Promoting CO Selectivity for CO2 Electrocatalysis on Ag

Discovery of Acid-Stable Oxygen Evolution Catalysts : High-throughput Computational Screening of Equimolar Bimetallic Oxides

η^2 bonded Nickel(0) thiophene π-complexes - identifying the missing link in catalyst transfer polymerization

Two-dimensional Kagome Lattices Made of Hetero Triangulenes are Dirac Semimetals or Single-Band Semiconductors

How Metallylenes Activate Small Molecules

Computationally-Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes

An Efficient Discovery of Active, Selective and Stable Catalysts for Electrochemical H2O2 Synthesis Through Active Motif Screening

26 results in Keywords: density functional theory calculations