| Handbook of computational chemistry J Leszczynski Springer Science & Business Media, 2012 | 275* | 2012 |
| Radiation induced molecular phenomena in nucleic acids: a comprehensive theoretical and experimental analysis M Shukla, J Leszczynski Springer Science & Business Media, 2008 | 146 | 2008 |
| A molecular electrostatic potential mapping study of some fluoroquinolone anti-bacterial agents S Chidangil, MK Shukla, PC Mishra Molecular modeling annual 4, 250-258, 1998 | 144 | 1998 |
| TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach MK Shukla, J Leszczynski Journal of Computational Chemistry 25 (5), 768-778, 2004 | 116 | 2004 |
| Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review MK Shukla, J Leszczynski Journal of Biomolecular Structure and Dynamics 25 (1), 93-118, 2007 | 112 | 2007 |
| An ab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations MK Shukla, SK Mishra, A Kumar, PC Mishra Journal of Computational Chemistry 21 (10), 826-846, 2000 | 107 | 2000 |
| Electronic spectra of adenine and 2-aminopurine: an ab initio study of energy level diagrams of different tautomers in gas phase and aqueous solution SK Mishra, MK Shukla, PC Mishra Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 56 (7 …, 2000 | 107 | 2000 |
| A gas phase ab initio excited state geometry optimization study of thymine, cytosine and uracil MK Shukla, PC Mishra Chemical physics 240 (3), 319-329, 1999 | 98 | 1999 |
| Interaction of water molecules with cytosine tautomers: An excited-state quantum chemical investigation MK Shukla, J Leszczynski The Journal of Physical Chemistry A 106 (46), 11338-11346, 2002 | 94 | 2002 |
| A Theoretical Study of Excited State Properties of Adenine− Thymine and Guanine− Cytosine Base Pairs MK Shukla, J Leszczynski The Journal of Physical Chemistry A 106 (18), 4709-4717, 2002 | 73 | 2002 |
| DFT investigation of the interaction of gold nanoclusters with nucleic acid base guanine and the Watson− Crick guanine-cytosine base pair MK Shukla, M Dubey, E Zakar, J Leszczynski The Journal of Physical Chemistry C 113 (10), 3960-3966, 2009 | 67 | 2009 |
| Phototautomerism in Uracil: a quantum chemical investigation MK Shukla, J Leszczynski The Journal of Physical Chemistry A 106 (37), 8642-8650, 2002 | 67 | 2002 |
| Interaction of nucleic acid bases with single-walled carbon nanotube MK Shukla, M Dubey, E Zakar, R Namburu, Z Czyznikowska, ... Chemical Physics Letters 480 (4-6), 269-272, 2009 | 65 | 2009 |
| Spectral origins and ionization potentials of guanine tautomers: theoretical elucidation of experimental findings MK Shukla, J Leszczynski Chemical physics letters 429 (1-3), 261-265, 2006 | 60 | 2006 |
| Tautomerism in nucleic acid bases and base pairs: a brief overview MK Shukla, J Leszczynski Wiley Interdisciplinary Reviews: Computational Molecular Science 3 (6), 637-649, 2013 | 57 | 2013 |
| Electronic transitions of thiouracils in the gas phase and in solutions: Time-dependent density functional theory (TD-DFT) study MK Shukla, J Leszczynski The Journal of Physical Chemistry A 108 (46), 10367-10375, 2004 | 57 | 2004 |
| Radiation Induced Molecular Phenomena in Nucleic Acids: A Comprehensive Theoretical and Experimental Analysis J Leszczynski, M Shukla Springer, 2008 | 56 | 2008 |
| Theoretical Investigation of Electronic Structures and Properties of C60−Gold Nanocontacts MK Shukla, M Dubey, J Leszczynski ACS nano 2 (2), 227-234, 2008 | 52 | 2008 |
| A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures MK Shukla, J Leszczynski Chemical physics letters 428 (4-6), 317-320, 2006 | 52 | 2006 |
| Theoretical study of proton transfer in hypoxanthine tautomers: Effects of hydration MK Shukla, J Leszczynski The Journal of Physical Chemistry A 104 (13), 3021-3027, 2000 | 51 | 2000 |
