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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

735

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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

1,206

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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

758

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Catalysis

Working Paper

Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling

Ho Yeon Jang, Seoin Back

Version 1 posted 23 December 2021

585

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Materials Science

Working Paper

First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

Massimiliano Lupo Pasini, German Samolyuk, Markus Eisenbach, Jong Youl Choi, Junqi Yin, Ying Yang

Version 2 posted 05 August 2024

189

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Theoretical and Computational Chemistry

Working Paper

Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters

Omar Lopez-Estrada, Nisha Mammen, Laura Laverdure, Marko Melander, Hannu Häkkinen, Karoliina Honkala

Version 1 posted 03 January 2023

248

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Organic Chemistry

Working Paper

Substituent effects on the equilibria between cyclopropylcarbinyl, bicyclobutonium, homoallyl, and cyclobutyl cations

Sean Larmore, Pier Alexandre Champagne

Version 1 posted 21 December 2023

274

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Energy

Working Paper

Unraveling propylene oxide formation in alkali metal batteries

Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, Axel Gross

Version 1 posted 10 July 2023

147

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Materials Chemistry

Working Paper

Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: Understanding storage and release with density functional theory calculations

Michael Fischer

Version 2 posted 29 May 2024

121

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Theoretical and Computational Chemistry

Working Paper

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

David Mahlberg, Sung Sakong, Axel Gross

Version 1 posted 01 November 2021

276

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Refine Search

27 results in Density functional theory calculations in Keywords: Density functional theory calculations

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

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

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

Understanding Catalytic Activity Trends of Electrochemical Ammonia Oxidation Reaction using Density Functional Theory Calculations and Microkinetic Modeling

First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures

Computational Criteria for Hydrogen Evolution Activity on Ligand-protected Au25-based Nanoclusters

Substituent effects on the equilibria between cyclopropylcarbinyl, bicyclobutonium, homoallyl, and cyclobutyl cations

Unraveling propylene oxide formation in alkali metal batteries

Adsorption of 5-fluorouracil, an anticancer drug, in faujasite-type zeolites: Understanding storage and release with density functional theory calculations

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

27 results in Keywords: Density functional theory calculations