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ALL ARTICLE (535) DISSERTATION (12) BOOK (18) CONF (98) REPORT (2) MISC (0) PATENT (2) PEER REV (626)
2023
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Coherent energy and force uncertainty in deep learning force fields

Jørgensen, Peter Bjørn ; Busk, Jonas ; Winther, Ole ; Schmidt, Mikkel N.
part of: Proceedings of ELLIS Advancing Molecular Machine Learning Workshop, 2023
Presented at: ELLIS Advancing Molecular Machine Learning Workshop

Type: Article in proceedings (Peer reviewed)

Status: Published     |    Year: 2023

2022
 

Time Resolve Investigation of the Evolution of Solvation Shell Following Photo-Induced Electron Removal from Halides

Pan, Jaysree ; Markmann, Verena ; Dohn, Asmus Ougaard ; Haldrup, Kristoffer
part of: Proceedings in International Conference on Ultrafast Phenomena, 2022
Presented at: International Conference on Ultrafast Phenomena 2022

Type: Article in proceedings (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1364/UP.2022.Tu4A.27

2020
  PDF

DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction

Jørgensen, Peter Bjørn ; Bhowmik, Arghya
Presented at: Machine Learning for Molecules Workshop @ NeurIPS 2020

Type: Paper (Peer reviewed)

Status: Published     |    Year: 2020

2019
 

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

 

Correcting DFT errors through v-representable density partitioning

de Silva, Piotr ; Zhu, Tianyu ; Voorhis, Troy Van
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 256
Presented at: 256th ASC National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

 

Exploiting symmetry to speed up symmetric nudge elastic band calculations

García Lastra, Juan Maria ; Mathiesen, Nicolai Rask ; 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

 

Self-Attractive Hartree partitioning for density-based embedding

de Silva, Piotr ; Van Voorhis, Troy ; Zhu, Tianyu
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 257

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

 

Static and dynamic energetic disorder in OLED materials

de Silva, Piotr ; Voorhis, Troy Van
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 256
Presented at: 256th ASC National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2019

2018
 

Computational design of nanoalloy catalysts from DFT, genetic algorithms and machine learning

Vegge, Tejs ; Jennings, Paul ; Bligaard , Thomas ; Hansen, Heine
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 253
Presented at: 253rd ACS National Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2018

 

Identification of systematic DFT-errors and uncertainty estimation in catalyst design using machine learning

Vegge, Tejs ; Christensen, Rune ; Dickens, Colin ; Hansen, Heine
in: American Chemical Society. Abstracts of Papers (at the National Meeting), vol: 255
Presented at: 255th ACS National Meeting & Exposition

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    Year: 2018


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