Expertise
Chemistry
# Methylammonium
Engineering & Materials Science
# Molecular Dynamics
# Molecules
# Perovskite
Physics & Astronomy
# Field Theory (Physics)
# Machine Learning
# Molecular Dynamics
# Perovskites
Publications
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
Contact Details
Visiting Address
University of Twente
Drienerlolaan 5
7522 NB Enschede
The Netherlands
Mailing Address
University of Twente
P.O. Box 217
7500 AE Enschede
The Netherlands