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A kinetic model for singlet oxygen photogeneration

Reaction rates for energy transfer in floppy complexes calculated from first principles.

Posted in New publication and tagged Chemical kinetics, Computational chemistry, Internal conversion, singlet oxygen, Thionucleobase, Unimolecular rate on October 12, 2017 by Mario Barbatti. Leave a comment

Tutorial on Machine Learning

Towards Reliable Machine Learning for Computational Chemistry and Perspectives for ML Excited-State Molecular Dynamics

Dr. Pavlo O. DralMax-Planck-Institut für Kohlenforschung

Venue: Institut de Chimie Radicalaire – Aix Marseille University
Campus Saint Jerome, ICR, Porte BJ5, 4^th floor, D42, Library

Date: Wednesday, October 25, 2017
Part I: 10:00-11:00
Part II: 14:00-15:00

Posted in Workshop and tagged Computational chemistry, Dynamics simulations, Excited state, Machine Learning on October 2, 2017 by Mario Barbatti. Leave a comment

Hot and cold charge transfer in organic donor/acceptor interfaces

Charge separation follows different photophysics in different donor/acceptor arrangements.

Posted in New publication, Quantum chemistry and tagged Electron transfer, Organic photovoltaics, Polythiophene, Solar cells on September 18, 2017 by Mario Barbatti. Leave a comment

Three-state model for the Photo-Fries rearrangement

Photo-Fries rearrangement plays a central role in organic synthesis. But how does it really work?

Posted in New publication and tagged Carbamates, Computational chemistry, Photochemistry, Photodegradation on July 12, 2017 by Mario Barbatti. Leave a comment

Photophysics of Sulfur-Bridged Naphthalene Dimers

Sulfur bridge’s oxidation state dramatically changes the photoluminescence of bichromophores. That’s why.

Posted in New publication and tagged Charge transfer, Chromophore, OLED, Organic photovoltaics, Photochemistry on May 15, 2017 by Mario Barbatti. Leave a comment

On the Decay of the Triplet State of Thionucleobases

Double-well shaped triplet state in thionucleobases can be used to tune singlet oxygen yields.

Posted in New publication and tagged Computational chemistry, intersystem crossing, Photochemistry, singlet oxygen, Thionucleobase, Triplet state on May 5, 2017 by Mario Barbatti. 1 Comment

What’s the Biggest System We Can Do Dynamics?

Want to do dynamics? This is how much it’ll cost. (more…)

Posted in Quantum chemistry and tagged Computational chemistry, Computer time, Dynamics simulations, Newton-X, Photochemistry on March 13, 2017 by Mario Barbatti. Leave a comment

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Recent posts

A kinetic model for singlet oxygen photogeneration October 12, 2017
Tutorial on Machine Learning October 2, 2017
Hot and cold charge transfer in organic donor/acceptor interfaces September 18, 2017
Three-state model for the Photo-Fries rearrangement July 12, 2017
Photophysics of Sulfur-Bridged Naphthalene Dimers May 15, 2017

Visit: Much Bigger Outside

The Cost of Writing a Project

The History of My Deaths

The Time of a Postdoc

A Defense of Journal Impact Factors

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