15 citations · 29 across the 2 of their papers we have counts for
5 papers
Assessing the persistence of chalcogen bonds in solution with neural network potentials
Veronika Juraskova, Frederic Celerse, Ruben Laplaza +1
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry and functional materials to name a few. Yet, their co…
Learning on-top: regressing the on-top pair density for real-space visualization of electron correlation
Alberto Fabrizio, Ksenia R. Briling, David D. Girardier +1
The on-top pair density [] is a local quantum-chemical property that reflects the probability of two electrons of any spin to occupy the same position in sp…
Simulating solvation and acidity in complex mixtures with first-principles accuracy: the case of CHSOH and HO in phenol
Kevin Rossi, Veronika Juraskova, Raphael Wischert +3
We present a generally-applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in explicit solvent u…
Learning the energy curvature versus particle number in approximate density functionals
Alberto Fabrizio, Benjamin Meyer, Clemence Corminboeuf
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions of d…
Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter
Sebastian Weissenseel, Nikita A. Drigo, Liudmila G. Kudriashova +9
Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluo…