Tunna Baruah
Tunna Baruah
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A first-principles density-functional calculation of the electronic and vibrational structure of the key melanin monomers
BJ Powell, T Baruah, N Bernstein, K Brake, RH McKenzie, P Meredith, ...
The Journal of chemical physics 120 (18), 8608-8615, 2004
Kondo resonances and anomalous gate dependence in the electrical conductivity of single-molecule transistors
LH Yu, ZK Keane, JW Ciszek, L Cheng, JM Tour, T Baruah, MR Pederson, ...
Physical review letters 95, 2005
Density functional studies of single molecule magnets
J Kortus, MR Pederson, T Baruah, N Bernstein, CS Hellberg
Polyhedron 22 (14-17), 1871-1876, 2003
Snub boron nanostructures: chiral fullerenes, nanotubes and planar sheet
RR Zope, T Baruah
Chemical Physics Letters 501 (4-6), 193-196, 2011
DFT Calculations on Charge-Transfer States of a Carotenoid-Porphyrin-C60 Molecular Triad
T Baruah, MR Pederson
Journal of Chemical Theory and Computation 5 (4), 834-843, 2009
Tuning molecule-mediated spin coupling in bottom-up-fabricated vanadium-tetracyanoethylene nanostructures
D Wegner, R Yamachika, X Zhang, Y Wang, T Baruah, MR Pederson, ...
Physical review letters 103 (8), 087205, 2009
Conformers of Al 13, Al 12 M, and Al 13 M (M= Cu, Ag, and Au) clusters and their energetics
RR Zope, T Baruah
Physical Review A 64 (5), 053202, 2001
Self-interaction error overbinds water clusters but cancels in structural energy differences
K Sharkas, K Wagle, B Santra, S Akter, RR Zope, T Baruah, KA Jackson, ...
Proceedings of the National Academy of Sciences 117 (21), 11283-11288, 2020
Static dielectric response of icosahedral fullerenes from to characterized by an all-electron density functional theory
RR Zope, T Baruah, MR Pederson, BI Dunlap
Physical Review B 77 (11), 115452, 2008
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
RR Zope, Y Yamamoto, CM Diaz, T Baruah, JE Peralta, KA Jackson, ...
The Journal of Chemical Physics 151 (21), 2019
Boron fullerenes: From to hole doped boron sheets
RR Zope, T Baruah, KC Lau, AY Liu, MR Pederson, BI Dunlap
Physical Review B 79 (16), 161403, 2009
Stretched or noded orbital densities and self-interaction correction in density functional theory
C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ...
The Journal of Chemical Physics 150 (17), 2019
Self-interaction corrections within the Fermi-orbital-based formalism
MR Pederson, T Baruah
Advances in Atomic, Molecular, and Optical Physics 64, 153-180, 2015
Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
RR Zope, T Baruah, MR Pederson, BI Dunlap
Chemical physics letters 393 (4-6), 300-304, 2004
Vibrational stability and electronic structure of a B 80 fullerene
T Baruah, MR Pederson, RR Zope
Physical Review B 78 (4), 045408, 2008
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
Y Yamamoto, CM Diaz, L Basurto, KA Jackson, T Baruah, RR Zope
The Journal of chemical physics 151 (15), 2019
Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules
MR Pederson, T Baruah, D Kao, L Basurto
The Journal of chemical physics 144 (16), 2016
Toward the control of the magnetic anisotropy of FeII Cubes: A DFT study
J Ribas-Arino, T Baruah, MR Pederson
Journal of the American Chemical Society 128 (29), 9497-9505, 2006
Density-functional-based determination of vibrational polarizabilities in molecules within the double-harmonic approximation: Derivation and application
MR Pederson, T Baruah, PB Allen, C Schmidt
Journal of Chemical Theory and Computation 1 (4), 590-596, 2005
Photoexcitation of a light-harvesting supramolecular triad: a time-dependent DFT study
N Spallanzani, CA Rozzi, D Varsano, T Baruah, MR Pederson, F Manghi, ...
The Journal of Physical Chemistry B 113 (16), 5345-5349, 2009
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