| Degradation of per-and polyfluoroalkyl substances with hydrated electrons: a new mechanism from first-principles calculations S Biswas, SS Yamijala, BM Wong Environmental Science & Technology 56 (12), 8167-8175, 2022 | 54 | 2022 |
| Interstitial voids and resultant density of liquid water: a first-principles molecular dynamics study S Biswas, D Chakraborty, BS Mallik ACS omega 3 (2), 2010-2017, 2018 | 25 | 2018 |
| Influence of the intrinsic nanocore environment in a Pd-metalated porous organic polymer for catalytic biomass-derived furfural upgrading B Boro, P Koley, HL Tan, S Biswas, R Paul, S Bhargava, W Liu, BM Wong, ... ACS Applied Nano Materials 5 (10), 14706-14721, 2022 | 24 | 2022 |
| Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics S Biswas, BM Wong Journal of Molecular Liquids 330, 115624, 2021 | 23 | 2021 |
| Ultrafast vibrational spectroscopy of aqueous solution of methylamine from first principles MD simulations S Biswas, BS Mallik ChemistrySelect 2 (1), 74-83, 2017 | 22 | 2017 |
| Effects of Temperature on the Structure and Dynamics of Aqueous Mixtures of N,N-Dimethylformamide S Biswas, BS Mallik Journal of Chemical & Engineering Data 59 (10), 3250-3257, 2014 | 22 | 2014 |
| Aqueous solvation of an amide molecule from first principles molecular simulations: Structure, hydrogen bond dynamics and spectral signature S Biswas, BS Mallik Journal of Molecular Liquids 212, 941-946, 2015 | 21 | 2015 |
| High-temperature decomposition of diisopropyl methylphosphonate on alumina: mechanistic predictions from ab initio molecular dynamics S Biswas, BM Wong The Journal of Physical Chemistry C 125 (40), 21922-21932, 2021 | 19 | 2021 |
| Time-dependent vibrational spectral analysis of first principles trajectory of methylamine with wavelet transform S Biswas, BS Mallik Physical Chemistry Chemical Physics 19 (15), 9912-9922, 2017 | 19 | 2017 |
| Ab initio metadynamics calculations of dimethylamine for probing p K b variations in bulk vs. surface environments S Biswas, H Kwon, KC Barsanti, N Myllys, JN Smith, BM Wong Physical Chemistry Chemical Physics 22 (45), 26265-26277, 2020 | 18 | 2020 |
| Photo-Responsive Signatures in a Porous Organic Polymer Enable Visible Light-Driven CO2 Photofixation N Das, R Paul, S Biswas, R Das, R Chatterjee, A Bhaumik, SC Peter, ... ACS Sustainable Chemistry & Engineering 11 (6), 2066-2078, 2023 | 16 | 2023 |
| Electrocatalytic water oxidation performance in an extended porous organic framework with a covalent alliance of distinct Ru sites B Boro, MK Adak, S Biswas, C Sarkar, Y Nailwal, A Shrotri, B Chakraborty, ... Nanoscale 14 (20), 7621-7633, 2022 | 16 | 2022 |
| Degradation of Perfluorooctanoic Acid on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations S Biswas, BM Wong Environmental science & technology 57 (16), 6695-6702, 2023 | 12 | 2023 |
| Proton transfer from water to anion: Free energy profile from first principles metadynamics simulations S Biswas, BS Mallik Journal of Molecular Liquids 219, 810-814, 2016 | 11 | 2016 |
| Reduced energy cost of ammonia synthesis via RF plasma pulsing M Kim, S Biswas, G Nava, BM Wong, L Mangolini ACS Sustainable Chemistry & Engineering 10 (46), 15135-15147, 2022 | 10 | 2022 |
| Proton transfer from water to ketyl radical anion: Assessment of critical size of hydrated cluster and free energy barrier in solution from first principles simulations S Biswas, T Dasgupta, BS Mallik Chemical Physics 477, 46-51, 2016 | 9 | 2016 |
| A delicate case of unidirectional proton transfer from water to an aromatic heterocyclic anion S Biswas, BS Mallik Physical Chemistry Chemical Physics 18 (43), 29979-29986, 2016 | 8 | 2016 |
| Aqueous hydroxyl group as the vibrational probe to access the hydrophobicity of amide derivatives S Biswas, BS Mallik Journal of Molecular Liquids 301, 112395, 2020 | 7 | 2020 |
| Structural and mechanistic insights of substituted perimidine-experimental and computational studies S Anga, S Biswas, RK Kottalanka, BS Mallik, TK Panda Canadian Chemical Transactions 2 (1), 72-82, 2014 | 7 | 2014 |
| Beyond Conventional Density Functional Theory: Advanced Quantum Dynamical Methods for Understanding Degradation of Per-and Polyfluoroalkyl Substances S Biswas, BM Wong ACS Es&t Engineering 4 (1), 96-104, 2023 | 6 | 2023 |
Bhabani S. MallikProfessor, Department of Chemistry, Indian Institute of Technology HyderabadVerified email at chy.iith.ac.in
