Computational Electronic Structure Theory

Hakutulokset

• ABX3 (hybrid-)perovskites primitive-cell models

  Li, J. (Contributor) & Rinke, P. (Contributor), 1 tammik. 2016

  DOI - pysyväislinkki: 10.17172/nomad/2016.06.28-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2016.06.28-1

  Tietoaineisto: Dataset

• Single unit cell PBE+vdW DFT calculations of methylammonium lead and tin triiodide, methylammonium lead cloride and cesium lead triiodide

  Rinke, P. (Creator) & Li, J. (Creator), 2016

  DOI - pysyväislinkki: 10.17172/NOMAD/2016.06.28-1

  Tietoaineisto: Dataset

• MAPbI3_supercells-pair_mode_study

  Li, J. (Contributor), Rinke, P. (Contributor) & Järvi, J. (Contributor), 4 toukok. 2018

  DOI - pysyväislinkki: 10.17172/nomad/2018.05.05-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2018.05.05-1

  Tietoaineisto: Dataset

• ABX3 Perovskite primitive-cell atomic structure

  Li, J. (Contributor) & Rinke, P. (Contributor), 1 tammik. 2016

  DOI - pysyväislinkki: 10.17172/nomad/2016.06.16-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2016.06.16-1

  Tietoaineisto: Dataset

• MAPbI3_orthorhombic_MA/Me-rotation

  Li, J. (Contributor) & Rinke, P. (Contributor), 24 huhtik. 2018

  DOI - pysyväislinkki: 10.17172/nomad/2018.04.25-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2018.04.25-1

  Tietoaineisto: Dataset

• Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"

  Makkonen, E. (Creator), Rossi, T. (Creator), Larsen, A. H. (Creator), Lopez Acevedo, O. (Creator), Rinke, P. (Creator) & Chen, X. (Creator), 1 jouluk. 2020

  DOI - pysyväislinkki: 10.5281/zenodo.4300009

  Tietoaineisto: Dataset

• F4-TCNQ @ Gr @ Ir

  Dvorak, M. (Contributor), 1 tammik. 2017

  DOI - pysyväislinkki: 10.17172/nomad/2017.04.25-1, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2017.04.25-1

  Tietoaineisto: Dataset

• ABX3 Perovskite primitive-cell atomic structure

  Li, J. (Contributor) & Rinke, P. (Contributor), 1 tammik. 2016

  DOI - pysyväislinkki: 10.17172/nomad/2016.06.18-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2016.06.18-1

  Tietoaineisto: Dataset

• MAPbI3_supercells

  Li, J. (Contributor), Rinke, P. (Contributor) & Järvi, J. (Contributor), 30 maalisk. 2017

  DOI - pysyväislinkki: 10.17172/nomad/2017.03.31-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2017.03.31-1

  Tietoaineisto: Dataset

• MAPbI3_3x3x3

  Li, J. (Contributor), Rinke, P. (Contributor) & Järvi, J. (Contributor), 30 maalisk. 2018

  DOI - pysyväislinkki: 10.17172/nomad/2018.05.15-1, https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/NOMAD/2018.05.15-1

  Tietoaineisto: Dataset

• GW TZVP

  Stuke, A. (Contributor), 1 tammik. 2019

  DOI - pysyväislinkki: 10.17172/nomad/2019.12.05-1, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2019.12.05-1

  Tietoaineisto: Dataset