| The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One D Reta Mañeru, AK Pal, IPR Moreira, SN Datta, F Illas Journal of Chemical Theory and Computation 10 (1), 335-345, 2014 | 66 | 2014 |
| On the photomagnetism of nitronyl nitroxide, imino nitroxide, and verdazyl-substituted azobenzene SN Datta, AK Pal, S Hansda, IA Latif The Journal of Physical Chemistry A 116 (12), 3304-3311, 2012 | 26 | 2012 |
| Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods AK Pal, TJ Duignan, J Autschbach Physical Chemistry Chemical Physics 20 (10), 7303-7316, 2018 | 23 | 2018 |
| Theoretical investigation of stilbene as photochromic spin coupler AK Pal, S Hansda, SN Datta, F Illas The Journal of Physical Chemistry A 117 (8), 1773-1783, 2013 | 23 | 2013 |
| Transition-State-like Planar Structures for Amine Inversion with Ultralong C–C Bonds in Diamino-o-carborane and Diamino-o-dodecahedron N Mandal, AK Pal, P Gain, A Zohaib, A Datta Journal of the American Chemical Society 142 (11), 5331-5337, 2020 | 18 | 2020 |
| Polymorphism dependent 9-phosphoanthracene derivative exhibiting thermally activated delayed fluorescence: A computational investigation AK Pal, K Bhattacharyya, A Datta The Journal of Physical Chemistry A 124 (52), 11025-11037, 2020 | 16 | 2020 |
| Small Nonplanar Phenothiazine‐5‐oxide‐Based Molecules: Structural Characterization, Photophysical, Thermal and Computational Studies S Bishnoi, MD Milton, TK Paul, AK Pal, S Taraphder ChemistrySelect 2 (10), 3084-3092, 2017 | 15 | 2017 |
| Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals AK Pal, DR Mañeru, IA Latif, IPR Moreira, F Illas, SN Datta Theoretical Chemistry Accounts 133, 1-12, 2014 | 13 | 2014 |
| Ferrocene-based diradicals of imino nitroxide, nitronyl nitroxide and verdazyl, and their cations are possible SMM: A quantum chemical study AK Pal, SN Datta Chemical Physics Letters 676, 70-76, 2017 | 10 | 2017 |
| A highly contorted push–pull naphthalenediimide dimer and evidence of intramolecular singlet exciton fission D Bansal, A Kundu, VP Singh, AK Pal, A Datta, J Dasgupta, ... Chemical Science 13 (39), 11506-11512, 2022 | 9 | 2022 |
| Remote functionalization through symmetric or asymmetric substitutions control the pathway of intermolecular singlet fission AK Pal, K Bhattacharyya, A Datta Journal of Chemical Theory and Computation 15 (9), 5014-5023, 2019 | 9 | 2019 |
| Theoretical investigation of photomagnetic properties of oxoverdazyl-substituted pyrenes T Sadhukhan, S Hansda, AK Pal, GV Venkatakrishna, IA Latif, SN Datta The Journal of Physical Chemistry A 117 (36), 8609-8622, 2013 | 9 | 2013 |
| Quantum Chemical Investigation of meta-Xylylene Based One-Dimensional Polymer Chain AK Pal, S Hansda, SN Datta The Journal of Physical Chemistry A 119 (10), 2176-2185, 2015 | 8 | 2015 |
| Quantum Chemical Investigation of Calix [4] arene-Based Radicals with Bis (biphenylene) methyl Linkers as Precursors of Spin Glass and Superparamagnets AK Pal, SN Datta The Journal of Physical Chemistry C 118 (47), 27599-27610, 2014 | 8 | 2014 |
| Tuning of the optoelectronic properties of peptide-appended core-substituted naphthalenediimides: the role of self-assembly of two positional isomers K Gayen, S Hazra, AK Pal, S Paul, A Datta, A Banerjee Soft Matter 17 (30), 7168-7176, 2021 | 6 | 2021 |
| Harnessing noncovalent interactions for a directed evolution of a six-component molecular crystal S Mandal, AK Pal, N Mandal, TK Mukhopadhyay, A Datta The Journal of Physical Chemistry B 125 (45), 12584-12591, 2021 | 5 | 2021 |
| Ferromagnetic Nature of Silicon-Substituted Meta-Xylylene Polyradicals S Hansda, AK Pal, SN Datta The Journal of Physical Chemistry C 119 (7), 3754-3761, 2015 | 5 | 2015 |
| Origin of intense luminescence from supramolecular 2D molecular crystals S Biswas, G Manna, B Das, A Bhattacharya, AK Pal, A Datta, P Alam, ... Small 17 (51), 2103212, 2021 | 4 | 2021 |
| Geometrical structure of meta-xylylene based symmetric polyradicals and their magnetic nature: A density functional study AK Pal, A Kumar, SN Datta Chemical Physics Letters 648, 189-194, 2016 | 4 | 2016 |
| Understanding the Regioselectivity of Ion-Pair-Assisted Meta-Selective C(sp2)–H Activation in Conformationally Flexible Arylammonium Salts P Mondal, R Pal, AK Pal, S Das, A Misra, A Datta The Journal of Organic Chemistry 87 (14), 9222-9231, 2022 | 3 | 2022 |
Sambhu Nath DattaProfessor Emeritus, Department of Chemistry, Indian Institute of Technology BombayVerified email at chem.iitb.ac.in
