4 citations · 4 across the 1 of their papers we have counts for
3 papers
physics.chem-ph2020
Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters
Esko Makkonen, Tuomas P. Rossi, Ask Hjorth Larsen +4
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-…
physics.comp-ph2020★ 4 cited
Efficient Cysteine Conformer Search with Bayesian Optimization
Lincan Fang, Esko Makkonen, Milica Todorovic +2
Finding low-energy molecular conformers is challenging due to the high dimensionality of the search space and the computational cost of accurate quantum chemical methods for determ…
cond-mat.mtrl-sci2019
Generation of low-symmetry perovskite structures for ab initio computation
N. Xie, J. Zhang, N. Zhang +2
Ion displacements are the cause of the ferroelectricity in perovskites. By properly shifting ions, ab initio computations have been extensively used to investigate properties of pe…