| 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 | 185 | 2004 |
| Kondo Resonances and Anomalous Gate Dependence in the Electrical Conductivity<? format?> of Single-Molecule Transistors LH Yu, ZK Keane, JW Ciszek, L Cheng, JM Tour, T Baruah, MR Pederson, ... Physical review letters 95 (25), 256803, 2005 | 163 | 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 | 101 | 2003 |
| Snub boron nanostructures: chiral fullerenes, nanotubes and planar sheet RR Zope, T Baruah Chemical Physics Letters 501 (4-6), 193-196, 2011 | 87 | 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 | 83 | 2009 |
| Tuning Molecule-Mediated Spin Coupling in Bottom-Up-Fabricated<? format?> Vanadium-Tetracyanoethylene Nanostructures D Wegner, R Yamachika, X Zhang, Y Wang, T Baruah, MR Pederson, ... Physical review letters 103 (8), 087205, 2009 | 80 | 2009 |
| 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 | 79 | 2019 |
| 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 | 79 | 2001 |
| 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—Condensed Matter and Materials Physics 77 (11), 115452, 2008 | 78 | 2008 |
| 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 | 77 | 2020 |
| Boron fullerenes: From to hole doped boron sheets RR Zope, T Baruah, KC Lau, AY Liu, MR Pederson, BI Dunlap Physical Review B—Condensed Matter and Materials Physics 79 (16), 161403, 2009 | 76 | 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 | 65 | 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 | 65 | 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 | 65 | 2004 |
| Vibrational stability and electronic structure of a fullerene T Baruah, MR Pederson, RR Zope Physical Review B—Condensed Matter and Materials Physics 78 (4), 045408, 2008 | 61 | 2008 |
| Classical Stern-Gerlach profiles of and clusters NO Jones, SN Khanna, T Baruah, MR Pederson Physical Review B—Condensed Matter and Materials Physics 70 (4), 045416, 2004 | 58 | 2004 |
| 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 | 56 | 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 | 55 | 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 | 54 | 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 | 53 | 2005 |
Rajendra ZopeDepartment of Physics, University of Texas at El PasoVerified email at utep.edu
