Seminar by Prof. Yury Torubaev (Okinawa Institute of Science and Technology, Japan) on "CrystEngKit: From Crystal Structures to Quantum-Chemical Computations and Publication-Ready Visualisation in a Few Clicks."
27 Aug 2026
Seminar Room # 350, second floor annex
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Speaker: Prof. Yury Torubaev
Okinawa Institute of Science and Technology, Japan
Title: "CrystEngKit: From Crystal Structures to Quantum-
Chemical Computations and Publication-Ready
Visualisation in a Few Clicks."
Day and Date: Thursday, August 27, 2026
Time: 17.00 Hrs.
Venue: Room no. 350, Chemistry Department
Second floor, Annex
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Hosted by Prof. Debabrata Maiti
Talk Title : "CrystEngKit: From Crystal Structures to Quantum-Chemical Computations and Publication-Ready Visualisation in a Few Clicks."
Abstract
CrystEngKit is an open-source, practical graphical suite that helps
experimental chemists transform CIF, XYZ, ChemDraw, and other
molecular structures into inputs for quantum-chemical calculations,
publication-ready images, and supporting-information materials. Using
the freely available ORCA and Multiwfn programs, it integrates input
preparation, calculation monitoring, TD-DFT/TDA workflows,
intermolecular interaction-energy analysis, and visualisation of
electrostatic potential maps (ESP/MEP), molecular orbitals,
noncovalent interactions (NCI plots), and QTAIM topology, including
bond critical points and bonding paths.
