Density Functional Theory Based Study of Magnetic Interaction in Bis-Oxoverdazyl Diradicals Connected by Different Aromatic Couplers
Bhattacharya, Debojit, Misra, Anirban
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.2009)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.05.2009)
Get full text
Journal Article
Performance of the Widely Used Minnesota Density Functionals for the Prediction of Heat of Formations, Ionization Potentials of Some Benchmarked First Row Transition Metal Complexes
Shil, Suranjan, Bhattacharya, Debojit, Sarkar, Sonali, Misra, Anirban
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.06.2013)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.06.2013)
Get full text
Journal Article
A high-spin organic diradical as a spin filter
Shil, Suranjan, Bhattacharya, Debojit, Misra, Anirban, Klein, Douglas J
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Published in Physical chemistry chemical physics : PCCP (01.01.2015)
Get full text
Journal Article
Energies for cyclic and acyclic aggregations of adamantane and diamantane units sharing vertices, edges, or six-membered rings
Balaban, Alexandru T., Bhattacharya, Debojit, Klein, Douglas J., Ortiz, Yenni P.
Published in International journal of quantum chemistry (15.01.2016)
Published in International journal of quantum chemistry (15.01.2016)
Get full text
Journal Article
The performance and efficiency of twelve range-separated hybrid DFT functionals for calculation of the magnetic exchange coupling constants of di-nuclear first row transition metal complexes
Shil, Suranjan, Bhattacharya, Debojit
Published in Computational and theoretical chemistry (01.05.2024)
Published in Computational and theoretical chemistry (01.05.2024)
Get full text
Journal Article
The astounding buckyball buckyball
Bhattacharya, Debojit, Klein, Douglas J., Ortiz, Yenni
Published in Chemical physics letters (01.03.2016)
Published in Chemical physics letters (01.03.2016)
Get full text
Journal Article
On exo-cyclic aromaticity
Goswami, Tamal, Homray, Manoswita, Paul, Satadal, Bhattacharya, Debojit, Misra, Anirban
Published in Physical chemistry chemical physics : PCCP (17.05.2017)
Published in Physical chemistry chemical physics : PCCP (17.05.2017)
Get full text
Journal Article
On exo-cyclic aromaticityElectronic supplementary information (ESI) available: Experimental procedures. See DOI: 10.1039/c7cp02031g
Goswami, Tamal, Homray, Manoswita, Paul, Satadal, Bhattacharya, Debojit, Misra, Anirban
Year of Publication 17.05.2017
Year of Publication 17.05.2017
Get full text
Journal Article
Toward Molecular Magnets of Organic Origin via Anion−π Interaction Involving m‑Aminyl Diradical: A Theoretical Study
Bhattacharya, Debojit, Shil, Suranjan, Misra, Anirban, Bytautas, Laimutis, Klein, Douglas J
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.11.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.11.2016)
Get full text
Journal Article
On the performance of generalized valence bond theory in predicting magnetic exchange coupling constant in organic diradicals: A comparison with Hartree-Fock theory
Sarkar, Sudip, Goswami, Tamal, Bhattacharya, Debojit, Misra, Anirban
Published in Computational and theoretical chemistry (15.09.2017)
Published in Computational and theoretical chemistry (15.09.2017)
Get full text
Journal Article
Carborane super-nano-tubes
Bhattacharya, Debojit, Klein, Douglas J., Oliva, Josep M.
Published in Chemical physics letters (01.08.2015)
Published in Chemical physics letters (01.08.2015)
Get full text
Journal Article
A DFT Study on the Magnetostructural Property of Ferromagnetic Heteroverdazyl Diradicals with Phenylene Coupler
Bhattacharya, Debojit, Shil, Suranjan, Panda, Anirban, Misra, Anirban
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (04.11.2010)
Get full text
Journal Article
A high-spin organic diradical as a spin filterElectronic supplementary information (ESI) available: Optimized XYZ coordinates of the diradical in the gas phase, the mother molecule with the S-H bonds and the actual molecular setup i.e., the Au-diradical-Au molecular junction. Complete ref. 16. The values (Table S1) of BDSIC vs. voltage from which Fig. 3 is obtained. Fig. S1 shows the boding nature of gold atoms in the gold electrode. See DOI: 10.1039/c5cp03193a
Shil, Suranjan, Bhattacharya, Debojit, Misra, Anirban, Klein, Douglas J
Year of Publication 02.09.2015
Year of Publication 02.09.2015
Get full text
Journal Article
Borazine: spin blocker or not?
Bhattacharya, Debojit, Shil, Suranjan, Misra, Anirban, Bytautas, Laimutis, Klein, Douglas J
Published in Physical chemistry chemical physics : PCCP (07.06.2015)
Published in Physical chemistry chemical physics : PCCP (07.06.2015)
Get full text
Journal Article
A theoretical study on photomagnetic fluorescent protein chromophore coupled diradicals and their possible applications
BHATTACHARYA, Debojit, PANDA, Anirban, SHIL, Suranjan, GOSWAMI, Tamal, MISRA, Anirban
Published in Physical chemistry chemical physics : PCCP (21.05.2012)
Published in Physical chemistry chemical physics : PCCP (21.05.2012)
Get full text
Journal Article