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Alok Shukla
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Ultrafast Optical Nonlinearity in the Quasi-One-Dimensional Mott Insulator
T Ogasawara, M Ashida, N Motoyama, H Eisaki, S Uchida, Y Tokura, ...
Physical review letters 85 (10), 2204, 2000
1642000
Theory of singlet fission in polyenes, acene crystals, and covalently linked acene dimers
K Aryanpour, A Shukla, S Mazumdar
The Journal of Physical Chemistry C 119 (13), 6966-6979, 2015
1012015
Ab initio many-body calculations on infinite carbon and boron-nitrogen chains
A Abdurahman, A Shukla, M Dolg
Physical Review B 65 (11), 115106, 2002
992002
Wave-function-based correlated ab initio calculations on crystalline solids
A Shukla, M Dolg, P Fulde, H Stoll
Physical Review B 60 (8), 5211, 1999
951999
Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian
P Sony, A Shukla
Physical Review B—Condensed Matter and Materials Physics 75 (15), 155208, 2007
942007
Obtaining Wannier functions of a crystalline insulator within a Hartree-Fock approach: Applications to LiF and LiCl
A Shukla, M Dolg, P Fulde, H Stoll
Physical Review B 57 (3), 1471, 1998
921998
An ab initio embedded-cluster approach to electronic structure calculations on perfect solids: a Hartree-Fock study of lithium hydride
A Shukla, M Dolg, H Stoll, P Fulde
Chemical physics letters 262 (3-4), 213-218, 1996
871996
Exploring yttrium doped C24 fullerene as a high-capacity reversible hydrogen storage material: DFT investigations
V Mahamiya, A Shukla, B Chakraborty
Journal of Alloys and Compounds 897, 162797, 2022
752022
Ultrahigh reversible hydrogen storage in K and Ca decorated 4-6-8 biphenylene sheet
V Mahamiya, A Shukla, B Chakraborty
International Journal of Hydrogen Energy 47 (99), 41833-41847, 2022
672022
Scandium decorated C24 fullerene as high capacity reversible hydrogen storage material: insights from density functional theory simulations
V Mahamiya, A Shukla, B Chakraborty
Applied Surface Science 573, 151389, 2022
662022
High-capacity reversible hydrogen storage in scandium decorated holey graphyne: theoretical perspectives
V Mahamiya, A Shukla, N Garg, B Chakraborty
International Journal of Hydrogen Energy 47 (12), 7870-7883, 2022
652022
Electron-correlation-induced transverse delocalization and longitudinal confinement in excited states of phenyl-substituted polyacetylenes
H Ghosh, A Shukla, S Mazumdar
Physical Review B 62 (19), 12763, 2000
652000
First principles many-body calculations of electronic structure and optical properties of SiC nanoribbons
N Alaal, V Loganathan, N Medhekar, A Shukla
Journal of Physics D: Applied Physics 49 (10), 105306, 2016
612016
Theory of the electro-optical properties of graphene nanoribbons
K Gundra, A Shukla
Physical Review B—Condensed Matter and Materials Physics 83 (7), 075413, 2011
582011
Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer
A Abdurahman, A Shukla, M Dolg
The Journal of Chemical Physics 112 (10), 4801-4805, 2000
552000
Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains
A Shukla
Physical Review B 65 (12), 125204, 2002
522002
Ab initio study of structural and cohesive properties of polymers: Polyiminoborane and polyaminoborane
A Abdurahman, M Albrecht, A Shukla, M Dolg
The Journal of chemical physics 110 (17), 8819-8824, 1999
521999
Theory of linear optical absorption in diamond-shaped graphene quantum dots
T Basak, H Chakraborty, A Shukla
Physical Review B 92 (20), 205404, 2015
492015
Theory of excited-state absorption in phenylene-based π-conjugated polymers
A Shukla, H Ghosh, S Mazumdar
Physical Review B 67 (24), 245203, 2003
482003
Pariser-Parr-Pople Model based Investigation of Ground and Low-Lying Excited States of Long Acenes
H Chakraborty, A Shukla
The Journal of Physical Chemistry A 117 (51), 14220–14229, 2013
472013
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