104 citations · 110 across the 4 of their papers we have counts for
4 papers
Space-Filling Curves as a Novel Crystal Structure Representation for Machine Learning Models
Dipti Jasrasaria, Edward O. Pyzer-Knapp, Dmitrij Rappoport +1
A fundamental problem in applying machine learning techniques for chemical problems is to find suitable representations for molecular and crystal structures. While the structure re…
Calibration of the Many-Body Dispersion Range-Separation Parameter
Thomas Markovich, Martin A. Blood-Forsythe, Dmitrij Rappoport +2
Recent work has shown that a fully many-body treatment of noncovalent interactions, such as that given by the method of many-body dispersion (MBD), is vital to accurately modeling…
Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates
Semion K. Saikin, Yizhuo Chu, Dmitrij Rappoport +2
Raman signals from molecules adsorbed on a noble metal surface are enhanced by many orders of magnitude due to the plasmon resonances of the substrate. Additionally, the enhanced s…
On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters
Semion K. Saikin, Roberto Olivares-Amaya, Dmitrij Rappoport +2
We study the effects of chemical bonding on Raman scattering from benzenethiol chemisorbed on silver clusters using time-dependent density functional theory (TDDFT). Raman scatteri…