Irkutsk Quantum Chemistry Lab

This is the official page of the Laboratory of Quantum Chemistry and the Laboratory of Quantum-Chemical Modeling of Molecular Systems of ISU

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

DFT study of the reaction mechanism for the Δ2-isoxazolines formation was carried out by the staff of our lab @isu_en with @FavorskyInst
Read in the #JMolStruct @ELSchemistry https://t.co/jH6wxPKdSj

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

Theoretical and conceptual aspects of the new CAP/EA-ADC methodology have been studied in detail by a team of authors from our lab (@isu_en) @FavorskyInst @UniHeidelberg and @oursoutheastern
The article was published in #JChemPhys
@AIP_Publishing https://t.co/8EAueU6VRW

[The Journal of Physical Chemistry @JPhysChem]

An analysis of recently published range-separated double-hybrid density functionals for main-group thermochemistry, kinetics and noncovalent interactions by the @lgoer_compchem group at @ChemistryUoM #compchem

https://t.co/DfU2b8Cvcv

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

Our new work is devoted to one of the fundamental reactions of organic chemistry

[J Org Chem/Org Lett @JOC_OL]

Vladimir Orel and coauthors from @Irk_QChem_Lab @isu_en @FavorskyInst report in #JOC on the joint theoretical and experimental study of aldol condensation vs addition of ketones to acetylenes in superbases. Please have a look: (https://t.co/6hUE7eQ2Yb). Clever TOC graphic!

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

Theoretical study focused on the mechanism of one-pot assembly of tetracyclic derivatives of frontalins was carried out by our employees @isu_en
Read in the #Tetrahedron @ELSchemistry https://t.co/LhnS0IaSrt
Authors thank @rnfpage for financial support (Project No. 19-73-00033)

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

EA-ADC(n)/ISR(m) сomputational schemes were developed in close collaboration between research groups from @isu_en @FavorskyInst and @UniHeidelberg
These schemes implemented in the @QChemSoftware
The article was published in #JChemPhys @AIP_Publishing
https://t.co/RB7rjmirHx

[Irkutsk Quantum Chemistry Lab @Irk_QChem_Lab]

The first article of our laboratory in 2021 was published in the #jchemphys @AIP_Publishing
Vibronic interaction in transdichloroethene studied by our lab staff @isu_en @FavorskyInst and сolleagues from @UniofNottingham @DaresburyLab @synchroSOLEIL
https://t.co/wvUc2oFV9D