| Halogen bonds in crystal TTF derivatives: an ab initio quantum mechanical study P Deepa, BV Pandiyan, P Kolandaivel, P Hobza Physical Chemistry Chemical Physics 16 (5), 2038-2047, 2014 | 46 | 2014 |
| Interactions of anticancer drugs with usual and mismatch base pairs—Density functional theory studies P Deepa, P Kolandaivel, K Senthilkumar Biophysical chemistry 136 (1), 50-58, 2008 | 35 | 2008 |
| Characteristics of a σ-hole and the nature of a halogen bond MH Kolář, P Deepa, H Ajani, A Pecina, P Hobza Halogen Bonding II: Impact on Materials Chemistry and Life Sciences, 1-25, 2015 | 34 | 2015 |
| On the origin of the substantial stabilisation of the electron-donor 1, 3-dithiole-2-thione-4-carboxyclic acid⋯ I 2 and DABCO⋯ I 2 complexes P Deepa, R Sedlak, P Hobza Physical Chemistry Chemical Physics 16 (14), 6679-6686, 2014 | 33 | 2014 |
| Theoretical investigation of interaction between psoralen and altretamine with stacked DNA base pairs P Deepa, P Kolandaivel, K Senthilkumar Materials Science and Engineering: C 32 (3), 423-431, 2012 | 30 | 2012 |
| Do resonance-assisted intramolecular halogen bonds exist without a charge transfer and a σ-hole? BV Pandiyan, P Deepa, P Kolandaivel Physical Chemistry Chemical Physics 17 (41), 27496-27508, 2015 | 26 | 2015 |
| Studies on the σ–hole bonds (halogen, chalcogen, pnicogen and carbon bonds) based on the orientation of crystal structure BV Pandiyan, P Deepa, P Kolandaivel Molecular Physics 114 (24), 3629-3642, 2016 | 23 | 2016 |
| A theoretical perspective of the nature of hydrogen-bond types–the atoms in molecules approach B Vijaya Pandiyan, P Kolandaivel, P Deepa Molecular Physics 112 (12), 1609-1623, 2014 | 21 | 2014 |
| Why Is the L-Shaped Structure of X2···X2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures? R Sedlak, P Deepa, P Hobza The Journal of Physical Chemistry A 118 (21), 3846-3855, 2014 | 21 | 2014 |
| Studies on Tautomeric forms of Guanine-Cytosine base pairs of nucleic acids and their interactions with water molecules P Deepa, P Kolandaivel Journal of Biomolecular Structure and Dynamics 25 (6), 733-746, 2008 | 17 | 2008 |
| On the nature of non-covalent interactions in isomers of 2, 5-dichloro-1, 4-benzoquinone dimers–ground-and excited-state properties BV Pandiyan, P Deepa, P Kolandaivel Physical Chemistry Chemical Physics 16 (37), 19928-19940, 2014 | 16 | 2014 |
| The nature of hydrogen bonding in R 22 (8) crystal motifs–a computational exploration P Deepa, R Vijay Solomon, S Angeline Vedha, P Kolandaivel, ... Molecular Physics 112 (24), 3195-3205, 2014 | 15 | 2014 |
| Structural properties and the effect of platinum drugs with DNA base pairs P Deepa, P Kolandaivel, K Senthilkumar Structural Chemistry 24, 583-595, 2013 | 15 | 2013 |
| Halogen Bonding II: Impact on Materials Chemistry and Life Sciences H Ajani Springer, 2015 | 14 | 2015 |
| Structural properties and the effect of interaction of alkali (Li+, Na+, K+) and alkaline earth (Be2+, Mg2+, Ca2+) metal cations with G and SG-tetrads P Deepa, P Kolandaivel, K Senthilkumar Computational and Theoretical Chemistry 974 (1-3), 57-65, 2011 | 12 | 2011 |
| Hydrogen-bonding studies of amino acid side-chains with DNA base pairs P Deepa, P Kolandaivel, K Senthilkumar Molecular Physics 109 (16), 1995-2008, 2011 | 12 | 2011 |
| Structural properties and the effect of 2, 6‐diaminoanthraquinone on G‐tetrad, non‐G‐tetrads, and mixed tetrads—A density functional theory study P Deepa, P Kolandaivel, K Senthilkumar International Journal of Quantum Chemistry 111 (12), 3239-3250, 2011 | 10 | 2011 |
| How do halogen bonds (S–O⋯ I, N–O⋯ I and C–O⋯ I) and halogen–halogen contacts (C–I⋯ I–C, C–F⋯ F–C) subsist in crystal structures? A quantum chemical insight BV Pandiyan, P Deepa, P Kolandaivel Journal of molecular modeling 23, 1-22, 2017 | 8 | 2017 |
| An Overview of the Factors Influencing CK2 Ligands and the Impact of Crystal Waters - A Theoretical Study P Deepa Crystal Growth & Design, DOI: 10.1021/acs.cgd.6b01711, 2017 | 7 | 2017 |
| First and second coordination spheres in 8-azaxanthinato salts of divalent metal aquacomplexes–Ab initio and DFT study P Deepa, P Kolandaivel, K Senthilkumar Polyhedron 30 (9), 1431-1445, 2011 | 7 | 2011 |
