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2019
 

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction

Kim, Bae-Jung ; Fabbri, Emiliana ; Abbott, Daniel F ; Cheng, Xi ; Clark, Adam H ; Nachtegaal, Maarten ; Borlaf, Mario ; Castelli, Ivano E. ; Graule, Thomas ; Schmidt, Thomas J
in: Journal of the American Chemical Society, vol: 141, issue: 13, pages: 5231-5240

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/jacs.8b12101

 

2D transition metal–TCNQ sheets as bifunctional single-atom catalysts for oxygen reduction and evolution reaction (ORR/OER)

Deng, Qingming ; Zhao, Jiong ; Wu, Tiantian ; Chen, Guibin ; Hansen, Heine Anton ; Vegge, Tejs
in: Journal of Catalysis, vol: 370, pages: 378-384

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1016/j.jcat.2018.12.012

 

Anion amphiprotic ionic liquids as protic electrolyte matrices allowing sodium metal plating

Jankowski, Piotr ; Matuszek, Karolina ; Treskow, Marcel ; Armand, Michel ; MacFarlane, Douglas ; Johansson, Patrik
in: Chemical Communications, vol: 55, issue: 83, pages: 12523-12526

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c9cc06083a

 

A Protocol for Fast Prediction of Electronic and Optical Properties of Donor-Acceptor Polymers Using Density Functional Theory and the Tight-Binding Method

Mesta, Murat ; Chang, Jin Hyun ; Shil, Suranjan ; Thygesen, Kristian Sommer ; García Lastra, Juan Maria
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 123, issue: 23, pages: 4980-4989

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jpca.9b02391

 

Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters

Joranger, Teis ; Kildgaard, Jens Vive ; Jørgensen, Solvejg ; Elm, Jonas ; Mikkelsen, Kurt V
in: Physical Chemistry Chemical Physics, vol: 21, issue: 31, pages: 17274-17287

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/c9cp02573a

 

Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study

Mathiesen, Nicolai Rask ; Yang, Sheng ; García-Lastra, Juan Maria ; Vegge, Tejs ; Siegel, Donald J.
in: Chemistry of Materials, vol: 31, issue: 21, pages: 9156-9167

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.chemmater.9b03592

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CLEASE: A versatile and user-friendly implementation of Cluster Expansion method

Chang, Jinhyun ; Kleiven, David ; Melander, Marko ; Akola, Jaakko ; García Lastra, Juan Maria ; Vegge, Tejs
in: Journal of Physics: Condensed Matter, vol: 31, issue: 32

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1088/1361-648X/ab1bbc

 

CLEASE: Implementation of cluster expansion method in atomic simulation environment package

García Lastra, Juan Maria ; Chang, Jin ; Vegge, Tejs
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257
Presented at:
257th ACS National Meeting and Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

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Computational Studies of the Water Splitting Reaction on Ceria-Based Catalysts

Wu, Tiantian

Type: Ph.D. thesis

Status: Published     |    Year: 2019