Method Development
- Density functional global optimisation
- DFT software development and implementation (TURBOMOLE)
- Microkinetic modelling
- Neural network/Machine Learning techniques for porous nanomaterials
Selected publications on the topic
L. Grajciar
C. J. Heard
A. A. Bondarenko
M. V. Polynski
J. Meeprasert
E. A. Pidko
P. Nachtigall
Towards operando computational modeling in heterogeneous catalysis
Towards operando computational modeling in heterogeneous catalysis
Chemical Society Reviews,
47(22),
2018
R. \Lazarski
A. M. Burow
L. Grajciar
M. Sierka
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients
Journal of Computational Chemistry,
37(28),
2016
