Expertises
Chemistry
# Methylammonium
Engineering & Materials Science
# Molecular Dynamics
# Molecules
# Perovskite
Physics & Astronomy
# Field Theory (Physics)
# Machine Learning
# Molecular Dynamics
# Perovskites
Verbonden aan
Publicaties
Recent
Bokdam, M.
, Lahnsteiner, J., & Sarma, D. D. (2021).
Exploring Librational Pathways with on-the-Fly Machine-Learning Force Fields: Methylammonium Molecules in MAPbX3(X = I, Br, Cl) Perovskites.
Journal of physical chemistry C,
125(38), 21077-21086.
https://doi.org/10.1021/acs.jpcc.1c06835
Jinnouchi, R.
, Lahnsteiner, J., Karsai, F., Kresse, G.
, & Bokdam, M. (2019).
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference.
Physical review letters,
122(22), [225701].
https://doi.org/10.1103/PhysRevLett.122.225701
Lahnsteiner, J., Jinnouchi, R.
, & Bokdam, M. (2019).
Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields.
Physical Review B,
100(9), [094106].
https://doi.org/10.1103/PhysRevB.100.094106
Lahnsteiner, J., Kresse, G., Heinen, J.
, & Bokdam, M. (2018).
Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment.
Physical Review Materials ,
2(7), [073604].
https://doi.org/10.1103/PhysRevMaterials.2.073604
Govinda, S., Kore, B. P.
, Bokdam, M., Mahale, P., Kumar, A., Pal, S., Bhattacharyya, B.
, Lahnsteiner, J., Kresse, G., Franchini, C., Pandey, A., & Sarma, D. D. (2017).
Behavior of Methylammonium Dipoles in MAPbX3 (X = Br and I).
Journal of physical chemistry letters,
8(17), 4113-4121.
https://doi.org/10.1021/acs.jpclett.7b01740
Bokdam, M.
, Lahnsteiner, J., Ramberger, B., Schäfer, T., & Kresse, G. (2017).
Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites.
Physical review letters,
119(14), [145501].
https://doi.org/10.1103/PhysRevLett.119.145501
Vakken Collegejaar 2021/2022
Vakken in het huidig collegejaar worden toegevoegd op het moment dat zij definitief zijn in het Osiris systeem. Daarom kan het zijn dat de lijst nog niet compleet is voor het gehele collegejaar.
Vakken Collegejaar 2020/2021
Contactgegevens
Bezoekadres
Universiteit Twente
Faculty of Science and Technology
Carré
(gebouwnr. 15)
Hallenweg 23
7522NH Enschede
Postadres
Universiteit Twente
Faculty of Science and Technology
Carré
Postbus 217
7500 AE Enschede