| Development of the ReaxFF methodology for electrolyte–water systems MV Fedkin, YK Shin, N Dasgupta, J Yeon, W Zhang, D Van Duin, ... The Journal of Physical Chemistry A 123 (10), 2125-2141, 2019 | 65 | 2019 |
| ReaxFF molecular dynamics simulations on the structure and dynamics of electrolyte water systems at ambient temperature N Dasgupta, YK Shin, MV Fedkin, ACT van Duin Computational Materials Science 172, 109349, 2020 | 26 | 2020 |
| Development and application of ReaxFF methodology for understanding the chemical dynamics of metal carbonates in aqueous solutions N Dasgupta, C Chen, ACT Van Duin Physical Chemistry Chemical Physics 24 (5), 3322-3337, 2022 | 17 | 2022 |
| Simulations of the biodegradation of citrate-based polymers for artificial scaffolds using accelerated reactive molecular dynamics N Dasgupta, DE Yilmaz, A Van Duin The Journal of Physical Chemistry B 124 (25), 5311-5322, 2020 | 17 | 2020 |
| ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature N Dasgupta, YK Shin, MV Fedkin, A van Duin The Journal of chemical physics 152 (20), 2020 | 16 | 2020 |
| Interfacial reactivity and speciation emerging from na-montmorillonite interactions with water and formic acid at 200 c: Insights from reactive molecular dynamics simulations … MG Muraleedharan, H Asgar, SH Hahn, N Dasgupta, G Gadikota, ... ACS Earth and Space Chemistry 5 (5), 1006-1019, 2021 | 14 | 2021 |
| Nuclear magnetic resonance and molecular simulation study of H2 and CH4 adsorption onto shale and sandstone for hydrogen geological storage TA Ho, ST Dang, N Dasgupta, A Choudhary, CS Rai, Y Wang International Journal of Hydrogen Energy 51, 158-166, 2024 | 11 | 2024 |
| Interfacial bonding controls friction in diamond–rock contacts JS Bhamra, JP Ewen, CA Latorre, JAR Bomidi, MW Bird, N Dasgupta, ... The Journal of Physical Chemistry C 125 (33), 18395-18408, 2021 | 10 | 2021 |
| Hydrophobic Nanoconfinement Enhances CO2 Conversion to H2CO3 N Dasgupta, TA Ho, SB Rempe, Y Wang The Journal of Physical Chemistry Letters 14 (6), 1693-1701, 2023 | 9 | 2023 |
| Control of the Structural Charge Distribution and Hydration State upon Intercalation of CO2 into Expansive Clay Interlayers TA Ho, Y Wang, SB Rempe, N Dasgupta, CT Johnston, G Xu, TS Zwier, ... The Journal of Physical Chemistry Letters 14 (11), 2901-2909, 2023 | 5 | 2023 |
| Computationally guided synthesis of carbon coated mesoporous silica materials N Dasgupta, Q Mao, ACT van Duin Carbon 221, 118891, 2024 | 2 | 2024 |
| Combined effects of blockage and yield stress on drag and heat transfer from an in-line array of three spheres N Dasgupta, R Borah, P Mishra, AK Gupta, RP Chhabra Journal of Dispersion Science and Technology 40 (6), 855-873, 2018 | 2 | 2018 |
| Effects of Surface Hydrophilicity and Heterogeneity on CO2 Conversion to H2CO3 in the Nanopores of Layered Materials N Dasgupta, TA Ho, SB Rempe, Y Wang The Journal of Physical Chemistry C 128 (14), 5878-5888, 2024 | | 2024 |
| Predicting Dielectric Constant of Carbon Dioxide-Water Medium Under Clay Nanoconfinement Using Machine Learning Models N Dasgupta, T Ho 2023 AIChE Annual Meeting, 2023 | | 2023 |
| Materials for CO2 Capture, Conversion and Storage N Dasgupta, T Ho, ACT van Duin 2023 AIChE Annual Meeting, 2023 | | 2023 |
| CO2 capture and conversion in clay nanoconfinements. N Dasgupta, T HO Sandia National Lab.(SNL-NM), Albuquerque, NM (United States), 2022 | | 2022 |
| Understanding the effect of nanoconfinement on the reaction of carbon dioxide with water using reactive molecular dynamics simulations N Dasgupta, TA Ho AIChE Annual Meeting, 2022 | | 2022 |
| Development and Applications of ReaxFf Methodologies for Electrolytes and Polymers N Dasgupta The Pennsylvania State University, 2021 | | 2021 |
| Simulating the Fate of Carbon Precursors in Mesoporous Silica Material Using Reactive Molecular Dynamics N Dasgupta, Q Mao, ACT van Duin 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Computationally guided synthesis of mesoporous siliceous materials using accelerated reactive/non-reactive molecular dynamics simulations N Dasgupta, M Muraleedharan, A van Duin Materials Research Society, 2019 | | 2019 |
Adri van DuinDistinguished Professor of Mechanical Engineering, Penn State University在 psu.edu 的电子邮件经过验证
