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Kalishankar Bhattacharyya
Kalishankar Bhattacharyya
Max Planck Society
Electronic structure
Density functional theory
Chemistry
Physics
Time-dependent density functional theory
5
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4
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Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps
2021
ChemRxiv
Soumen Ghosh
Kalishankar Bhattacharyya
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Can TDDFT render the electronic excited states ordering of Azine derivative? A closer investigation with DLPNO-STEOM-CCSD
2021
Chemical Physics Letters
Kalishankar Bhattacharyya
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Structure and Reactivity of IrOx Nanoparticles for the Oxygen Evolution Reaction in Electrocatalysis: An Electronic Structure Theory Study
2021
Journal of Physical Chemistry C
Kalishankar Bhattacharyya
Corentin Poidevin
Alexander A. Auer
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Are Heavy Pnictogen-π Interactions Really "π Interactions"?
2021
Chemistry: A European Journal
Eduardo Schiavo
Kalishankar Bhattacharyya
Michael Mehring
Alexander A. Auer
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Evaluation of bismuth-based dispersion energy donors – synthesis, structure and theoretical study of 2-biphenylbismuth(III) derivatives
2020
Physical Chemistry Chemical Physics
Ana-Maria Fritzsche
Sebastian Scholz
Małgorzata Krasowska
Kalishankar Bhattacharyya
Ana Maria Toma
Cristian Silvestru
Marcus Korb
Tobias Rüffer
Heinrich Lang
Alexander A. Auer
Michael Mehring
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