| Advancing risk assessment of engineered nanomaterials: Application of computational approaches A Gajewicz, B Rasulev, TC Dinadayalane, P Urbaszek, T Puzyn, ... Advanced drug delivery reviews 64 (15), 1663-1693, 2012 | 209 | 2012 |
| Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene TC Dinadayalane, J Leszczynski Structural Chemistry 21 (6), 1155-1169, 2010 | 135 | 2010 |
| Reactivities of sites on (5, 5) single-walled carbon nanotubes with and without a Stone-Wales defect TC Dinadayalane, JS Murray, MC Concha, P Politzer, J Leszczynski Journal of Chemical Theory and Computation 6 (4), 1351-1357, 2010 | 123 | 2010 |
| Comprehensive Study on the Solvation of Mono- and Divalent Metal Cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+ JS Rao, TC Dinadayalane, J Leszczynski, GN Sastry The Journal of Physical Chemistry A 112 (50), 12944-12953, 2008 | 115 | 2008 |
| Diels−Alder Reactivity of Butadiene and Cyclic Five-Membered Dienes ((CH)4X, X = CH2, SiH2, O, NH, PH, and S) with Ethylene: A Benchmark Study TC Dinadayalane, R Vijaya, A Smitha, GN Sastry The Journal of Physical Chemistry A 106 (8), 1627-1633, 2002 | 89 | 2002 |
| Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: a theoretical study TC Dinadayalane, J Leszczynski Chemical physics letters 434 (1-3), 86-91, 2007 | 88 | 2007 |
| Chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes TC Dinadayalane, A Kaczmarek, J Łukaszewicz, J Leszczynski The Journal of Physical Chemistry C 111 (20), 7376-7383, 2007 | 86 | 2007 |
| Exploration of C6H6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers TC Dinadayalane, UD Priyakumar, GN Sastry The Journal of Physical Chemistry A 108 (51), 11433-11448, 2004 | 84 | 2004 |
| Comprehensive theoretical study towards the accurate proton affinity values of naturally occurring amino acids TC Dinadayalane, GN Sastry, J Leszczynski International journal of quantum chemistry 106 (14), 2920-2933, 2006 | 67 | 2006 |
| Surface reactivity for chlorination on chlorinated (5, 5) armchair SWCNT: a computational approach S Saha, TC Dinadayalane, JS Murray, D Leszczynska, J Leszczynski The Journal of Physical Chemistry C 116 (42), 22399-22410, 2012 | 53 | 2012 |
| Open and capped (5, 5) armchair SWCNTs: a comparative study of DFT-based reactivity descriptors S Saha, TC Dinadayalane, D Leszczynska, J Leszczynski Chemical Physics Letters 541, 85-91, 2012 | 48 | 2012 |
| Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed TC Dinadayalane, J Leszczynski Structural Chemistry 20 (1), 11-20, 2009 | 45 | 2009 |
| DFT-based reactivity study of (5, 5) armchair boron nitride nanotube (BNNT) S Saha, TC Dinadayalane, D Leszczynska, J Leszczynski Chemical Physics Letters 565, 69-73, 2013 | 36 | 2013 |
| Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3, 3) and (4, 4) single‐walled carbon nanotubes: A theoretical study A Kaczmarek, TC Dinadayalane, J Łukaszewicz, J Leszczynski International Journal of Quantum Chemistry 107 (12), 2211-2219, 2007 | 35 | 2007 |
| Structures and Energetics of the Cation−π Interactions of Li+, Na+, and K+ with Cup-Shaped Molecules: Effect of Ring Addition to Benzene and Cavity Selectivity TC Dinadayalane, D Afanasiev, J Leszczynski The Journal of Physical Chemistry A 112 (34), 7916-7924, 2008 | 33 | 2008 |
| Computational study on C− H… π interactions of acetylene with benzene, 1, 3, 5-trifluorobenzene and coronene TC Dinadayalane, G Paytakov, J Leszczynski Journal of molecular modeling 19 (7), 2855-2864, 2013 | 32 | 2013 |
| Fundamental structural, electronic, and chemical properties of carbon nanostructures: graphene, fullerenes, carbon nanotubes, and their derivatives TC Dinadayalane, J Leszczynski Handbook of computational chemistry 2, 793-867, 2012 | 30 | 2012 |
| Isolated pentagon rule in buckybowls: a computational study on thermodynamic stabilities and bowl-to-bowl inversion barriers TC Dinadayalane, GN Sastry Tetrahedron 59 (42), 8347-8351, 2003 | 30 | 2003 |
| Comprehensive Study on the Dissociative Chemisorption of NH3 on the Sidewalls of Stone–Wales Defective Armchair (5,5) Single-Walled Carbon Nanotubes MA Turabekova, TC Dinadayalane, D Leszczynska, J Leszczynski The Journal of Physical Chemistry C 116 (10), 6012-6021, 2012 | 29 | 2012 |
| Cumulative π‐π interaction triggers unusually high stabilization of linear hydrocarbons inside the single‐walled carbon nanotube TC Dinadayalane, L Gorb, T Simeon, H Dodziuk International Journal of Quantum Chemistry 107 (12), 2204-2210, 2007 | 29 | 2007 |
Jerzy LeszczynskiProfessor of Chemistry and President's Distinguished Fellow, Jackson State UniversityVerified email at icnanotox.org
