| Oxidation of Silicon Carbide by O2 and H2O: A ReaxFF Reactive Molecular Dynamics Study, Part I DA Newsome, D Sengupta, H Foroutan, MF Russo, ACT van Duin The Journal of Physical Chemistry C 116 (30), 16111-16121, 2012 | 260 | 2012 |
| Development of a ReaxFF Reactive Force Field for Fe/Cr/O/S and Application to Oxidation of Butane over a Pyrite-Covered Cr2O3 Catalyst YK Shin, H Kwak, AV Vasenkov, D Sengupta, ACT van Duin ACS Catalysis 5 (12), 7226-7236, 2015 | 149 | 2015 |
| Combined ab initio quantum chemistry and computational fluid dynamics calculations for prediction of gallium nitride growth D Sengupta, S Mazumder, W Kuykendall, SA Lowry Journal of crystal growth 279 (3), 369-382, 2005 | 130 | 2005 |
| Theoretical study of the thermal decomposition of acetic acid: decarboxylation versus dehydration MT Nguyen, D Sengupta, G Raspoet, LG Vanquickenborne The Journal of Physical Chemistry 99 (31), 11883-11888, 1995 | 119 | 1995 |
| Another look at the decomposition of methyl azide and methanimine: how is HCN formed? MT Nguyen, D Sengupta, TK Ha The Journal of Physical Chemistry 100 (16), 6499-6503, 1996 | 84 | 1996 |
| Does the Ring Compound [(CH3)2GaNH2]3 Form during MOVPE of Gallium Nitride? Investigations via Density Functional and Reaction Rate Theories D Sengupta The Journal of Physical Chemistry B 107 (1), 291-297, 2003 | 69 | 2003 |
| Theoretical Study of the H2 + NO and Related Reactions of [H2NO] Isomers R Sumathi, D Sengupta, MT Nguyen The Journal of Physical Chemistry A 102 (18), 3175-3183, 1998 | 69 | 1998 |
| Regioselectivity of Oxetane Formation in the Photocycloaddition of Lowest 3(n,π*) State of Carbonyl Compounds: Interpretation Using Local Softness D Sengupta, AK Chandra, MT Nguyen The Journal of Organic Chemistry 62 (18), 6404-6406, 1997 | 59 | 1997 |
| Sub-grid scale modeling of heterogeneous chemical reactions and transport in full-scale catalytic converters S Mazumder, D Sengupta Combustion and flame 131 (1), 85-97, 2002 | 55 | 2002 |
| Ferromagnetic Cr 2 Te 3 nanorods with ultrahigh coercivity F Wang, J Du, F Sun, RF Sabirianov, N Al-Aqtash, D Sengupta, H Zeng, ... Nanoscale 10 (23), 11028-11033, 2018 | 53 | 2018 |
| Reaction of isocyanic acid and hydrogen atom (H+ HNCO): theoretical characterization MT Nguyen, D Sengupta, L Vereecken, J Peeters, LG Vanquickenborne The Journal of Physical Chemistry 100 (5), 1615-1621, 1996 | 51 | 1996 |
| Machine-Learning-Based Intelligent Framework for Discovering Refractory High-Entropy Alloys with Improved High-Temperature Yield Strength SA Giles, D Sengupta, SR Broderick, K Rajan arXiv preprint arXiv:2112.02587, 2021 | 48 | 2021 |
| High-temperature oxidation of SiC-based composite: rate constant calculation from ReaxFF MD simulations, part II DA Newsome, D Sengupta, ACT van Duin The Journal of Physical Chemistry C 117 (10), 5014-5027, 2013 | 47 | 2013 |
| Theoretical analysis of N2O to N2 conversion during the catalytic decomposition of NO by Cu-zeolites D Sengupta, JB Adams, WF Schneider, KC Hass Catalysis letters 74 (3), 193-199, 2001 | 44 | 2001 |
| Theoretical analysis of reactions related to the HNO2 energy surface: OH + NO and H + NO2 MT Nguyen, R Sumathi, D Sengupta, J Peeters Chemical physics 230 (1), 1-11, 1998 | 42 | 1998 |
| Can silacetylene be observed? A theoretical treatment of the tunneling effect MT Nguyen, D Sengupta, LG Vanquickenborne Chemical physics letters 244 (1-2), 83-88, 1995 | 42 | 1995 |
| On the mechanism of silicon nitride chemical vapor deposition from dichlorosilane and ammonia AA Korkin, JV Cole, D Sengupta, JB Adams Journal of The Electrochemical Society 146 (11), 4203-4212, 1999 | 35 | 1999 |
| A theoretical study of the reaction of SiH2 with C2H2 and C2D2 MT Nguyen, D Sengupta, LG Vanquickenborne Chemical physics letters 240 (5-6), 513-520, 1995 | 34 | 1995 |
| Molecular Origins of Selectivity in the Reduction of NOx by NH3 D Sun, WF Schneider, JB Adams, D Sengupta The Journal of Physical Chemistry A 108 (43), 9365-9374, 2004 | 30 | 2004 |
| Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation D Sengupta, J Peeters, MT Nguyen Chemical physics letters 283 (1), 91-96, 1998 | 30 | 1998 |
