DFT – Dral's Group

Large Cycloparaphenylene Nanolassos Characterized with AIQM1

By Pavlo Dral Posted on April 24, 2023 Posted in Electronic Structure Calculations, Machine Learning in Chemistry, News, Semiempirical Methods No Comments Tagged with AI, Chem. Eur. J., DFT, excited states, ML, MLatom, publications, SQC, synergy between theory and experiment, UV/Vis spectra

Alkyne-embedding [11]cycloparaphenylene ([11]CPPs) was functionalized with electron-donating, -neutral, and -withdrawing aryl substituents to yield a series of nanolassos via click chemistry. We used our state-of-the-art, artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) to thoroughly analyze the electronic and photophysical properties of these …

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Materials design with MLatom for ammonia separation and storage

By Pavlo Dral Posted on July 20, 2022 Posted in Electronic Structure Calculations, Machine Learning in Chemistry, Method Development, News No Comments Tagged with DFT, JPCC, Materials design, ML, MLatom

We used our MLatom package to develop a machine learning approach for designing materials based on mixed metal halides to facilitate ammonia separation and storage.

Machine Learning for Absorption Cross Sections

By Baoxin Xue Posted on November 20, 2020 Posted in Machine Learning in Chemistry, Method Development, News No Comments Tagged with DFT, excited states, J. Phys. Chem. A, ML, MLatom, Newton-X, publications, TD-DFT

Paper Bao-Xin Xue, Mario Barbatti*, Pavlo O. Dral*, Machine Learning for Absorption Cross Sections, J. Phys. Chem. A 2020, 124, 7199–7210. DOI: 10.1021/acs.jpca.0c05310.Preprint on ChemRxiv, DOI: 10.26434/chemrxiv.12594191. Short overview of the method in a form of LiveSlides: In brief ML-NEA can boost the calculation speed and increase …

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Investigation of Application Potential of Diazapentacene Derivatives in Organic Field-Effect Transistors

By Pavlo Dral Posted on September 30, 2020 Posted in Electronic Structure Calculations, News No Comments Tagged with DFT, OFET, Org. Mater., publications, TD-DFT, UV/Vis spectra

Diazapentacene derivatives were synthesized and investigated for their potential application in organic field-effect transistors, with one derivative showing a rare n-type behavior. The blog post written by Wudi Yang and Shuang Zhang and edited by Pavlo Dral. Organic field-effect transistors …

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Theory Untangles Fascinating Properties of Spiro-Compounds

By Pavlo Dral Posted on June 2, 2020 Posted in Electronic Structure Calculations 2 Comments Tagged with Angew. Chem., D3, DFT, dispersion interaction, excited states, fluorescence, publications, synergy between theory and experiment, TD-DFT, UV/Vis spectra

Theory was instrumental in rationalizing complex photophysical phenomena experimentally observed for a series of spiro-bridged heterotriangulenes in solution and their aggregates.

Stable Triphenylamine Radical Cation

By Pavlo Dral Posted on May 27, 2020 Posted in Electronic Structure Calculations, News No Comments Tagged with Chem. Eur. J., DFT, fluorescence, publications, synergy between theory and experiment, UV/Vis spectra

New alternative to “magic blue” — a standard oxidant in organic chemistry — has been prepared and its properties were rationalized computationally.

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.

Stable Chiral Dithia-Bridged Hetero[4]helicene Radical Cation

By Pavlo Dral Posted on June 1, 2017 Posted in News No Comments Tagged with B3LYP, Chem. Asian J., DFT, synergy between theory and experiment

A stable axially chiral radical cation of dithia-bridged hetero[4]helicene has been synthesized and analyzed using experimental 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.

OMx Methods Score Well in Set from SAMPL5 Challenge

By Pavlo Dral Posted on January 6, 2017 Posted in News, Semiempirical Methods No Comments Tagged with DFT, OMx, QM/MM, SAMPL5, SQC

OMx methods have once again been shown to give as accurate results as DFT methods, but substantially faster. The OM2 method has outperformed other semi-empirical methods and has essentially the same accuracy as BLYP for the distribution coefficient part of …

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