Fingerprint Dive into the research topics where Computational Materials Science is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.

Graphite Chemical Compounds
graphene Physics & Astronomy
boron nitrides Physics & Astronomy
magnetization Physics & Astronomy
Metals Chemical Compounds
Energy gap Chemical Compounds
Transport properties Chemical Compounds
Graphene Engineering & Materials Science

Network Recent external collaboration on country level. Dive into details by clicking on the dots.


No photo of G.H.L.A. Brocks

G.H.L.A. Brocks

Person: Academic

No photo of Y. Gao

Y. Gao

Person: PNUT

No photo of K. Gupta

K. Gupta

Person: Academic


Research Output 1970 2019

1 Downloads (Pure)

Absolute energy level positions in tin- and lead-based halide perovskites

Tao, S., Schmidt, I., Brocks, G., Jiang, J., Tranca, I., Meerholz, K. & Olthof, S., 12 Jun 2019, In : Nature communications. 10, 1, 2560.

Research output: Contribution to journalArticleAcademicpeer-review

Open Access
Optoelectronic devices
Electron energy levels

Boosting the Performance of WO3/n-Si Heterostructures for Photoelectrochemical Water Splitting: from the Role of Si to Interface Engineering

Zhao, Y., Brocks, G., Genuit, H., Lavrijsen, R., Verheijen, M. A. & Bieberle-Hütter, A., 7 Jun 2019, In : Advanced energy materials. 1900940.

Research output: Contribution to journalArticleAcademicpeer-review


Calculated trends in spin-orbit coupling related transport parameters for the 5d transition metal elements

Sasidharan Nair, R., Barati, E., Gupta, K. & Kelly, P. J., 22 Jan 2019.

Research output: Contribution to conferencePosterOther research output

Activities 2000 2018

  • 23 Oral presentation
  • 1 Invited talk

Spin transport through interfaces: how temperature matters

Kriti Gupta (Speaker), R.J.H. Wesselink (Contributor), Zhe Yuan (Contributor), Paul J. Kelly (Contributor)
4 Sep 2018

Activity: Talk or presentationOral presentation

Temperature dependent spin-transport through a Py|Pt interface: A first principles study

Kriti Gupta (Speaker), R.J.H. Wesselink (Contributor), Z. Yuan (Contributor), Paul J. Kelly (Contributor)
30 May 2018

Activity: Talk or presentationOral presentation

Spin diffusion in 5d transition metals as a function of temperature

Rohit Sasidharan Nair (Speaker), Ehsan Barati (Contributor), Kriti Gupta (Contributor), Paul J. Kelly (Contributor)
30 May 2018

Activity: Talk or presentationOral presentation