| Computational studies on magnetism and the optical properties of transition metal embedded graphitic carbon nitride sheets D Ghosh, G Periyasamy, B Pandey, SK Pati Journal of Materials Chemistry C 2 (37), 7943-7951, 2014 | 154 | 2014 |
| Transition Metal Embedded Two-Dimensional C3N4–Graphene Nanocomposite: A Multifunctional Material D Ghosh, G Periyasamy, SK Pati The Journal of Physical Chemistry C 118 (28), 15487-15494, 2014 | 105 | 2014 |
| Possible application of 2D-boron sheets as anode material in lithium ion battery: A DFT and AIMD study S Banerjee, G Periyasamy, SK Pati Journal of Materials Chemistry A 2 (11), 3856-3864, 2014 | 99 | 2014 |
| Electrochemically driven sequential machines: An implementation of copper rotaxanes G Periyasamy, JP Collin, JP Sauvage, RD Levine, F Remacle Chemistry–A European Journal 15 (6), 1310-1313, 2009 | 99 | 2009 |
| Density functional theory investigations on the structure and dissolution mechanisms for cellobiose and xylan in an ionic liquid: gas phase and cluster calculations RS Payal, R Bharath, G Periyasamy, S Balasubramanian The Journal of Physical Chemistry B 116 (2), 833-840, 2012 | 88 | 2012 |
| Electron delocalization in the metallabenzenes: A computational analysis of ring currents G Periyasamy, NA Burton, IH Hillier, JMH Thomas The Journal of Physical Chemistry A 112 (26), 5960-5972, 2008 | 65 | 2008 |
| Density functional theoretical investigation of the aromatic nature of BN substituted benzene and four ring polyaromatic hydrocarbons D Ghosh, G Periyasamy, SK Pati Physical Chemistry Chemical Physics 13 (46), 20627-20636, 2011 | 57 | 2011 |
| Electronic wave packet motion in water dimer cation: a many electron description G Periyasamy, RD Levine, F Remacle Chemical Physics 366 (1-3), 129-138, 2009 | 57 | 2009 |
| The dithiolene ligand—‘Innocent’or ‘non-innocent’? A theoretical and experimental study of some cobalt–dithiolene complexes G Periyasamy, NA Burton, IH Hillier, MA Vincent, H Disley, J McMaster, ... Faraday Discussions 135, 469-488, 2007 | 57 | 2007 |
| Charge-transfer complexation between naphthalene diimides and aromatic solvents C Kulkarni, G Periyasamy, S Balasubramanian, SJ George Physical Chemistry Chemical Physics 16 (28), 14661-14664, 2014 | 50 | 2014 |
| Methane formation from the hydrogenation of carbon dioxide on Ni (110) surface–a density functional theoretical study P Bothra, G Periyasamy, SK Pati Physical Chemistry Chemical Physics 15 (15), 5701-5706, 2013 | 50 | 2013 |
| Ligand and Solvation Effects on the Electronic Properties of Au55 Clusters: A Density Functional Theory Study G Periyasamy, F Remacle Nano letters 9 (8), 3007-3011, 2009 | 49 | 2009 |
| A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase MA Vincent, IH Hillier, G Periyasamy, NA Burton Dalton Transactions 39 (16), 3816-3822, 2010 | 40 | 2010 |
| Factors controlling material deposition in the CVD of nickel sulfides, selenides or phosphides from dichalcogenoimidodiphosphinato complexes: deposition, spectroscopic and … A Panneerselvam, G Periyasamy, K Ramasamy, M Afzaal, MA Malik, ... Dalton Transactions 39 (26), 6080-6091, 2010 | 30 | 2010 |
| Computational, structural, and mechanistic analysis of the electrochemically driven pirouetting motion of a copper rotaxane G Periyasamy, A Sour, JP Collin, JP Sauvage, F Remacle The Journal of Physical Chemistry B 113 (18), 6219-6229, 2009 | 30 | 2009 |
| The binding of nitric oxide at the Cu (I) site of copper nitrite reductase and of inorganic models: DFT calculations of the energetics and EPR parameters of side-on and end-on … G Periyasamy, M Sundararajan, IH Hillier, NA Burton, JJW McDouall Physical Chemistry Chemical Physics 9 (20), 2498-2506, 2007 | 29 | 2007 |
| Understanding the binding mechanism of various chiral SWCNTs and ssDNA: a computational study S Neihsial, G Periyasamy, PK Samanta, SK Pati The Journal of Physical Chemistry B 116 (51), 14754-14759, 2012 | 26 | 2012 |
| Computational studies on structural and optical properties of single-stranded DNA encapsulated silver/gold clusters PK Samanta, G Periyasamy, AK Manna, SK Pati Journal of Materials Chemistry 22 (14), 6774-6781, 2012 | 23 | 2012 |
| Investigation of embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, spectral analysis, DFT calculations and molecular docking studies BS Mathada, NJ Basha, P Karunakar, G Periyasamy, SB Somappa, ... Journal of Molecular Structure 1273, 134356, 2023 | 20 | 2023 |
| Adsorption of HF pollutant on single vacant 2D nanosheets: ab initio molecular dynamics study D Ghosh, G Periyasamy, SK Pati The Journal of Physical Chemistry C 117 (42), 21700-21705, 2013 | 20 | 2013 |