ab initio – Dral's Group

Self-Correcting Machine Learning and Structure-Based Sampling

By Pavlo Dral Posted on June 28, 2017 Posted in Machine Learning in Chemistry, News No Comments Tagged with ab initio, J. Chem. Phys., ML

Structure-based sampling and self-correcting machine learning is used for precise representation of molecular potential energy surfaces and calculating vibrational levels with spectroscopic accuracy (errors less than 1 cm−1 relative to the reference ab initio spectrum) decreasing the number of required …

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The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

By Pavlo Dral Posted on June 23, 2017 Posted in News No Comments Tagged with ab initio, Chem. Eur. J., DFT, fluorescence, IR spectra, synergy between theory and experiment, UV/Vis spectra

A series of the substituted two-electron acceptors with a dicyanomethylene-bridged acridophosphine scaffold has been prepared and compared with the nitrogen-containing counterpart using various spectroscopic, electrochemical and theoretical methods.

Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions

By Pavlo Dral Posted on May 24, 2017 Posted in News No Comments Tagged with ab initio, ChemPlusChem, DFT, synergy between theory and experiment

The stability of odd- vs even-electron ions derived from pyridine-substituted N-heterotriangulenes has been investigated by both experiment and theory.

Tag: ab initio

Self-Correcting Machine Learning and Structure-Based Sampling

The Effect of the Heteroatom in Organic Acceptors with Acridophosphine Scaffold

Synergy Between Theory and Experiment: Stability of Pyridyl N-Heterotriangulene Ions