| Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study BC Wood, SY Bhide, D Dutta, VS Kandagal, AD Pathak, ... The Journal of chemical physics 137 (5), 2012 | 133 | 2012 |
| A DFT-based comparative equilibrium study of thermal dehydration and hydrolysis of CaCl 2 hydrates and MgCl 2 hydrates for seasonal heat storage AD Pathak, S Nedea, H Zondag, C Rindt, D Smeulders Physical Chemistry Chemical Physics 18 (15), 10059-10069, 2016 | 39 | 2016 |
| Adsorption on edge-functionalized bilayer graphene nanoribbons: assessing the role of functional groups in methane uptake VS Kandagal, A Pathak, KG Ayappa, SN Punnathanam The Journal of Physical Chemistry C 116 (44), 23394-23403, 2012 | 36 | 2012 |
| Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage AD Pathak, S Nedea, ACT Van Duin, H Zondag, C Rindt, D Smeulders Physical Chemistry Chemical Physics 18 (23), 15838-15847, 2016 | 30 | 2016 |
| First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage AD Pathak, I Tranca, SV Nedea, HA Zondag, CCM Rindt, DMJ Smeulders The Journal of Physical Chemistry C 121 (38), 20576-20590, 2017 | 28 | 2017 |
| Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study AD Pathak, S Nedea, H Zondag, C Rindt, D Smeulders European Journal of Mechanics-B/Fluids 64, 93-101, 2017 | 18 | 2017 |
| Carbon deposition and permeation on nickel surfaces in operando conditions: a theoretical study T Lei, J Mao, X Liu, AD Pathak, S Shetty, AP van Bavel, L Xie, R Gao, ... The Journal of Physical Chemistry C 125 (13), 7166-7177, 2021 | 16 | 2021 |
| Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations PK Roy, K Kumar, FM Thakkar, AD Pathak, KG Ayappa, PK Maiti Journal of membrane science 613, 118377, 2020 | 16 | 2020 |
| Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study M Xing, AD Pathak, S Sanyal, Q Peng, X Liu, X Wen Applied Surface Science 509, 144859, 2020 | 16 | 2020 |
| Mass diffusivity and thermal conductivity estimation of chloride-based salt hydrates for thermo-chemical heat storage: A molecular dynamics study using the reactive force field. AD Pathak, K Heijmans, S Nedea, ACT van Duin, H Zondag, C Rindt, ... International Journal of Heat and Mass Transfer 149, 119090, 2020 | 15 | 2020 |
| Ultrasonic sonochemical synthesis of Na0. 44MnO2 insertion material for sodium-ion batteries GS Shinde, PD Nayak, SP Vanam, SK Jain, AD Pathak, S Sanyal, ... Journal of Power Sources 416, 50-55, 2019 | 13 | 2019 |
| Development of a reactive force field for CaCl2· nH2O, and the application to thermochemical energy storage K Heijmans, S Nab, BK Holkenborg, AD Pathak, S Gaastra-Nedea, ... Computational Materials Science 197, 110595, 2021 | 12 | 2021 |
| Viscosified breaker fluid compositions for extended delay in filtercake removal at high temperature AC Agrawal, AD Pathak, AV Danait US Patent App. 13/871,499, 2014 | 9 | 2014 |
| Thermal boundary characteristics of homo-/heterogeneous interfaces K Heijmans, AD Pathak, P Solano-López, D Giordano, S Nedea, ... Nanomaterials 9 (5), 663, 2019 | 7 | 2019 |
| A DFT based equilibrium study of a chemical mixture Tachyhydrite and their lower hydrates for long term heat storage AD Pathak, SV Nedea, HA Zondag, CCM Rindt, DMJ Smeulders Journal of Physics: Conference Series 745 (3), 032003, 2016 | 7 | 2016 |
| Theoretical Insights into the Structure and Activity of Cobalt Modulated by Surface and Subsurface Carbon in Operando Conditions D Luo, X Liu, R Gao, AD Pathak, S Shetty, AP van Bavel, Y Yang, YW Li, ... The Journal of Physical Chemistry C 124 (34), 18576-18586, 2020 | 5 | 2020 |
| Lattice Boltzmann simulation of steady and oscillatory flows in lid-driven cubic cavity M Mynam, AD Pathak International Journal of Modern Physics C 24 (12), 1340005, 2013 | 5 | 2013 |
| Insights into coke formation and removal under operating conditions with a quantum nanoreactor approach T Lei, X Liu, AD Pathak, S Shetty, Q Liu, X Wen The Journal of Physical Chemistry Letters 12 (39), 9413-9421, 2021 | 4 | 2021 |
| First-Principles Characterization and Experimental Validation of the Solid–Solid Interface in a Novel Organosulfur Cathode for the Li–S Battery S Bonakala, AD Pathak, A Deyko, C Christova, I Rudra, G Verbist ACS applied materials & interfaces 12 (15), 18101-18109, 2020 | 4 | 2020 |
| Influence of chain length on structural properties of carbon molecular sieving membranes and their effects on CO2, CH4 and N2 adsorption: A molecular simulation study S Dasgupta, M Rajasekaran, PK Roy, FM Thakkar, AD Pathak, ... Journal of Membrane Science 664, 121044, 2022 | 3 | 2022 |
