| Microhydration of NO3-: A Theoretical Study on Structure, Stability and IR Spectra AK Pathak, T Mukherjee, DK Maity The Journal of Physical Chemistry A 112 (15), 3399-3408, 2008 | 68 | 2008 |
| A comparative ab initio study of Br2•− and Br2 water clusters AK Pathak, T Mukherjee, DK Maity The Journal of chemical physics 124 (2), 2006 | 37 | 2006 |
| Microhydration of X2 Gas (X = Cl, Br, and I): A Theoretical Study on X2·nH2O Clusters (n = 1−8) AK Pathak, T Mukherjee, DK Maity The Journal of Physical Chemistry A 112 (4), 744-751, 2008 | 30 | 2008 |
| Distinctive IR Signature of CO3•− and CO32− Hydrated Clusters: A Theoretical Study AK Pathak, DK Maity The Journal of Physical Chemistry A 113 (48), 13443-13447, 2009 | 29 | 2009 |
| Ab initio study on structure, elastic, and mechanical properties of lanthanide sesquioxides AK Pathak, T Vazhappilly physica status solidi (b) 255 (6), 1700668, 2018 | 27 | 2018 |
| Theoretical studies on photoelectron and IR spectral properties of Br2∙−(H2O) n clusters AK Pathak, T Mukherjee, DK Maity The Journal of chemical physics 127 (4), 2007 | 26 | 2007 |
| Microhydration shell structure in Cl2∙−∙ nH2O clusters: A theoretical study AK Pathak, T Mukherjee, DK Maity The Journal of chemical physics 125 (7), 2006 | 26 | 2006 |
| Structure, energy, and IR spectra of I2∙−. nH2O clusters (n= 1–8): A theoretical study AK Pathak, T Mukherjee, DK Maity The Journal of chemical physics 126 (3), 2007 | 25 | 2007 |
| Protein–drug interactions with effective polarization in polarizable water: oxime unbinding from AChE gorge AK Pathak, T Bandyopadhyay The Journal of Physical Chemistry B 119 (45), 14460-14471, 2015 | 23 | 2015 |
| Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics‐umbrella sampling investigation AK Pathak, T Bandyopadhyay Proteins: Structure, Function, and Bioinformatics 82 (9), 1799-1818, 2014 | 20 | 2014 |
| Generalized microscopic theory for the detachment energy of solvated negatively charged ions in finite size clusters: a Step toward Bulk AK Pathak, AK Samanta, DK Maity, T Mukherjee, SK Ghosh The Journal of Physical Chemistry Letters 1 (5), 886-890, 2010 | 20 | 2010 |
| Xantphos-Capped Pd (II) and Pt (II) Macrocycles of Aryldithiolates: Structural Variation and Catalysis in C–C Coupling Reaction PA Mane, S Dey, AK Pathak, M Kumar, N Bhuvanesh Inorganic Chemistry 58 (5), 2965-2978, 2019 | 19 | 2019 |
| Global Minimum‐Energy Structure and Spectroscopic Properties of I2.−⋅ n H2O Clusters: A Monte Carlo Simulated Annealing Study AK Pathak, T Mukherjee, DK Maity ChemPhysChem 11 (1), 220-228, 2010 | 19 | 2010 |
| Water isotope effect on the thermostability of a polio viral RNA hairpin: A metadynamics study AK Pathak, T Bandyopadhyay The Journal of Chemical Physics 146 (16), 2017 | 18 | 2017 |
| Theoretical study on microhydration of NO3-ion: Structure and polarizability AK Pathak Chemical Physics 384 (1-3), 52-56, 2011 | 17 | 2011 |
| Photodetachment and UV–Vis spectral properties of Cl2-· nH2O clusters: Extrapolation to bulk AK Pathak, T Mukherjee, DK Maity Chemical Physics Letters 454 (1-3), 17-23, 2008 | 17 | 2008 |
| Theoretical study on the mechanical and thermal properties of uranium dioxide doped with lanthanide fission products T Vazhappilly, AK Pathak Journal of Nuclear Materials 519, 128-136, 2019 | 15 | 2019 |
| Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study AK Pathak, T Bandyopadhyay Physical Chemistry Chemical Physics 19 (7), 5560-5569, 2017 | 15 | 2017 |
| Stabilizing the zwitter-ionic form of amino acids in the gas phase: An ab initio study on the minimum number of solvents and ions AK Pathak Chemical Physics Letters 610, 345-350, 2014 | 14 | 2014 |
| IR Spectra of Carbonate‐Water Clusters, CO3− 2 (H2O) n: A Theoretical Study AK Pathak, T Mukherjee, DK Maity Synthesis and Reactivity in Inorganic, Metal-Organic, and Nano-Metal …, 2008 | 14 | 2008 |
Tijo VazhappillyScientific Officer, Bhabha Atomic Research Centre, IndiaVerified email at barc.gov.in
