379 citations · 853 across the 13 of their papers we have counts for
14 papers
Phonon-induced localization of excitons in molecular crystals from first principles
Antonios M. Alvertis, Jonah B. Haber, Edgar A. Engel +2
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localizat…
A data-driven interpretation of the stability of molecular crystals
Rose K. Cersonsky, Maria Pakhnova, Edgar A. Engel +1
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blo…
The importance of nuclear quantum effects for NMR crystallography
Edgar A. Engel, Venkat Kapil, Michele Ceriotti
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candi…
A complete description of thermodynamic stabilities of molecular crystals
Venkat Kapil, Edgar A Engel
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a lo…
Improving Sample and Feature Selection with Principal Covariates Regression
Rose K. Cersonsky, Benjamin A. Helfrecht, Edgar A. Engel +1
Selecting the most relevant features and samples out of a large set of candidates is a task that occurs very often in the context of automated data analysis, where it can be used t…
Uncertainty estimation for molecular dynamics and sampling
Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil +4
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time…