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2020
 

Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction

Flores, Raul A. ; Paolucci, Christopher ; Winther, Kirsten T. ; Jain, Ankit ; Torres, Jose Antonio Garrido ; Aykol, Muratahan ; Montoya, Joseph ; Norskov, Jens K. ; Bajdich, Michal ; Bligaard, Thomas
in: Chemistry of Materials, vol: 32, issue: 13, pages: 5854-5863

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1021/acs.chemmater.0c01894

 

A Genetic Algorithm Approach to Design Principles for Organic Photovoltaic Materials

de Sousa, Leonardo Evaristo ; da Silva Filho, Demétrio Antônio ; de Silva, Piotr ; Ribeiro, Luciano ; de Oliveira Neto, Pedro Henrique
in: Advanced Theory and Simulations, vol: 3, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/adts.202000042

 

AI Fast Track to Battery Fast Charge

Bhowmik, Arghya ; Vegge, Tejs
in: Joule, vol: 4, issue: 4, pages: 717-719

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1016/j.joule.2020.03.016

 

Air Stable, High Efficiency, Pt‐Based Halide Perovskite Solar Cells with Long Carrier Lifetimes

Schwartz, Dakota ; Murshed, Rubaiya ; Larson, Harry ; Usprung, Benedikt ; Soltanmohamad, Sina ; Pandey, Ramesh ; Barnard, Edward S. ; Rockett, Angus ; Hartmann, Thomas ; Castelli, Ivano Eligio ; Bansal, Shubhra
in: Physica Status Solidi. Rapid Research Letters, vol: 14, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/pssr.202000182

 

Amine and amide functionalized mesoporous carbons: a strategy improving sulfide/host interactions in Li‐S batteries

Fretz, Samuel J. ; Agostini, Marco ; Jankowski, Piotr ; Johansson, Patrik ; Matic, Aleksandar ; Palmqvist, Anders E. C.
in: Batteries and Supercaps, vol: 3, issue: 8, pages: 757-765

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/batt.202000027

 

Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide

Zhang, Haiwu ; Castelli, Ivano Eligio ; Santucci, Simone ; Sanna, Simone ; Pryds, Nini ; Esposito, Vincenzo
in: Physical Chemistry Chemical Physics

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2020     |    DOI: https://doi.org/10.1039/D0CP03298K

 

Autonomous discovery of materials for intercalation electrodes

Bolle, Felix Tim ; Mathiesen, Nicolai Rask ; Juul Nielsen, Alexander ; Vegge, Tejs ; García Lastra, Juan Maria ; Castelli, Ivano Eligio
in: Batteries and Supercaps, vol: 3, issue: 6, pages: 488-498

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1002/batt.201900152

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Autonomous intelligent agents for accelerated materials discovery

Montoya, Joseph H. ; Winther, Kirsten T. ; Flores, Raul A. ; Bligaard, Thomas ; Hummelshøj, Jens S. ; Aykol, Muratahan
in: Chemical Science, vol: 11, issue: 32, pages: 8517-8532

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/d0sc01101k

 

Bayesian error estimation in density functional theory

Christensen, Rune ; Bligaard, Thomas ; Jacobsen, Karsten Wedel
part of: Uncertainty Quantification in Multiscale Materials Modeling, pages: 77-91, 2020

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1016/B978-0-08-102941-1.00003-1

 

Catalytic reduction of nitrogen to produce ammonia by bismuth-based catalysts

Hao, Qiang ; Liu, Chuangwei ; Jia, Guohua ; Wang, Yuan ; Arandiyan, Hamidreza ; Wei, Wei ; Ni, Bing Jie
in: Materials Horizons, vol: 7, issue: 4, pages: 1014-1029

Type: Review (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/c9mh01668f