| MOF synthesis prediction enabled by automatic data mining and machine learning Y Luo, S Bag, O Zaremba, A Cierpka, J Andreo, S Wuttke, P Friederich, ... Angewandte Chemie International Edition 61 (19), e202200242, 2022 | 85 | 2022 |
| Molecular structure of the discotic liquid crystalline phase of hexa-peri-hexabenzocoronene/oligothiophene hybrid and their charge transport properties S Bag, V Maingi, PK Maiti, J Yelk, MA Glaser, DM Walba, NA Clark The Journal of Chemical Physics 143 (14), 2015 | 26 | 2015 |
| Dramatic changes in DNA conductance with stretching: structural polymorphism at a critical extension S Bag, S Mogurampelly, WA Goddard III, PK Maiti Nanoscale 8 (35), 16044-16052, 2016 | 25 | 2016 |
| Adsorption of organic molecules on carbon surfaces: Experimental data and molecular dynamics simulation considering multiple protonation states R Wagner, S Bag, T Trunzer, P Fraga-García, W Wenzel, S Berensmeier, ... Journal of Colloid and Interface Science, 2021 | 20 | 2021 |
| Machine learning prediction of electronic coupling between the guanine bases of DNA S Bag, A Aggarwal, PK Maiti The Journal of Physical Chemistry A 124 (38), 7658-7664, 2020 | 18 | 2020 |
| Overstretching of B-DNA with various pulling protocols: Appearance of structural polymorphism and S-DNA A Garai, S Mogurampelly, S Bag, PK Maiti The Journal of chemical physics 147 (22), 2017 | 17 | 2017 |
| Buffer Influence on the Amino Acid Silica Interaction S Bag, S Rauwolf, M Suyetin, SP Schwaminger, W Wenzel, ... ChemPhysChem, 2020 | 16 | 2020 |
| DNA binding to the silica: cooperative adsorption in action S Bag, S Rauwolf, SP Schwaminger, W Wenzel, S Berensmeier Langmuir 37 (19), 5902-5908, 2021 | 15 | 2021 |
| Predicting the DNA conductance using a deep feedforward neural network model A Aggarwal, V Vinayak, S Bag, C Bhattacharyya, UV Waghmare, PK Maiti Journal of Chemical Information and Modeling 61 (1), 106-114, 2020 | 15 | 2020 |
| Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements A Aggarwal, S Bag, PK Maiti Physical Chemistry Chemical Physics 20 (45), 28920-28928, 2018 | 15 | 2018 |
| One-step synthesis of a cyclic 2, 17-dioxo [3, 3](4, 4′) biphenylophane and first preparation of a microporous polymer network from a macrocyclic precursor by cyclotrimerization SK Samanta, E Preis, CW Lehmann, R Goddard, S Bag, PK Maiti, ... Chemical communications 51 (43), 9046-9049, 2015 | 14 | 2015 |
| Ultrahigh charge carrier mobility in nanotube encapsulated coronene stack S Bag, PK Maiti Physical Review B 96 (24), 245401, 2017 | 13 | 2017 |
| Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction S Bag, P Friederich, I Kondov, W Wenzel Scientific reports 9 (1), 12424, 2019 | 12 | 2019 |
| Charge transport in dendrimer melts using multiscale modeling simulation S Bag, M Jain, PK Maiti The Journal of Physical Chemistry B 120 (34), 9142-9151, 2016 | 11 | 2016 |
| Interaction from structure using machine learning: in and out of equilibrium S Bag, R Mandal Soft Matter 17 (36), 8322-8330, 2021 | 10 | 2021 |
| Multiscale modelling reveals higher charge transport efficiencies of DNA relative to RNA independent of mechanism A Aggarwal, S Bag, R Venkatramani, M Jain, PK Maiti Nanoscale 12 (36), 18750-18760, 2020 | 10 | 2020 |
| Anisotropic Charge Transport in Nanoscale DNA Wire S Bag, T Biswas, M Jain, PK Maiti The Journal of Physical Chemistry C 124 (31), 16763-16772, 2020 | 9 | 2020 |
| Compatibilization efficiency of graft copolymers in incompatible polymer blends: Dissipative particle dynamics simulations combined with machine learning T Zhou, D Qiu, Z Wu, SAN Alberti, S Bag, J Schneider, J Meyer, JA Gámez, ... Macromolecules 55 (17), 7893-7907, 2022 | 8 | 2022 |
| SimStack: an intuitive workflow framework CRC Rêgo, J Schaarschmidt, T Schlöder, M Penaloza-Amion, S Bag, ... Frontiers in Materials 9, 877597, 2022 | 7 | 2022 |
| Insights on alanine and arginine binding to silica with atomic resolution S Rauwolf, S Bag, R Rouqueiro, SP Schwaminger, AC Dias-Cabral, ... The Journal of Physical Chemistry Letters 12 (38), 9384-9390, 2021 | 7 | 2021 |
