| ReaxFF: a reactive force field for hydrocarbons ACT Van Duin, S Dasgupta, F Lorant, WA Goddard The Journal of Physical Chemistry A 105 (41), 9396-9409, 2001 | 6455 | 2001 |
| Benzene forms hydrogen bonds with water S Suzuki, PG Green, RE Bumgarner, S Dasgupta, WA Goddard III, ... Science 257 (5072), 942-945, 1992 | 853 | 1992 |
| Shock waves in high-energy materials: The initial chemical events in nitramine RDX A Strachan, ACT van Duin, D Chakraborty, S Dasgupta, WA Goddard III Physical Review Letters 91 (9), 098301, 2003 | 691 | 2003 |
| Carbon cluster formation during thermal decomposition of octahydro-1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine and 1, 3, 5-triamino-2, 4, 6-trinitrobenzene high explosives … L Zhang, SV Zybin, ACT Van Duin, S Dasgupta, WA Goddard III, ... The Journal of Physical Chemistry A 113 (40), 10619-10640, 2009 | 343 | 2009 |
| Crystal structures and properties of nylon polymers from theory S Dasgupta, WB Hammond, WA Goddard Journal of the American Chemical Society 118 (49), 12291-12301, 1996 | 324 | 1996 |
| Hydrogen bonding in the benzene–ammonia dimer DA Rodham, S Suzuki, RD Suenram, FJ Lovas, S Dasgupta, ... Nature 362 (6422), 735-737, 1993 | 316 | 1993 |
| The mechanism for unimolecular decomposition of RDX (1, 3, 5-trinitro-1, 3, 5-triazine), an ab initio study D Chakraborty, RP Muller, S Dasgupta, WA Goddard The Journal of Physical Chemistry A 104 (11), 2261-2272, 2000 | 301 | 2000 |
| Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel K Chenoweth, ACT Van Duin, S Dasgupta, WA Goddard Iii The Journal of Physical Chemistry A 113 (9), 1740-1746, 2009 | 285 | 2009 |
| Mechanism for unimolecular decomposition of HMX (1, 3, 5, 7-tetranitro-1, 3, 5, 7-tetrazocine), an ab initio study D Chakraborty, RP Muller, S Dasgupta, WA Goddard The Journal of Physical Chemistry A 105 (8), 1302-1314, 2001 | 209 | 2001 |
| Mechanical properties and force field parameters for polyethylene crystal N Karasawa, S Dasgupta, WA Goddard III The Journal of Physical Chemistry 95 (6), 2260-2272, 1991 | 208 | 1991 |
| Molecular dynamics for very large systems on massively parallel computers: the MPSim program KT Lim, S Brunett, M Iotov, RB McClurg, N Vaidehi, S Dasgupta, S Taylor, ... Journal of Computational Chemistry 18 (4), 501-521, 1997 | 139 | 1997 |
| Distance dependent hydrogen bond potentials for nucleic acid base pairs from ab initio quantum mechanical calculations (LMP2/cc-pVTZ) K Brameld, S Dasgupta, WA Goddard The Journal of Physical Chemistry B 101 (24), 4851-4859, 1997 | 120 | 1997 |
| Structural characterization of cytochrome c peroxidase by resonance Raman scattering S Dasgupta, DL Rousseau, H Anni, T Yonetani Journal of Biological Chemistry 264 (1), 654-662, 1989 | 111 | 1989 |
| Mechanism and energetics for complexation of 90Y with 1, 4, 7, 10-tetraazacyclododecane-1, 4, 7, 10-tetraacetic acid (DOTA), a model for cancer radioimmunotherapy YH Jang, M Blanco, S Dasgupta, DA Keire, JE Shively, WA Goddard Journal of the American Chemical Society 121 (26), 6142-6151, 1999 | 107 | 1999 |
| A detailed model for the decomposition of nitramines: RDX and HMX D Chakraborty, RP Muller, S Dasgupta, WA Goddard Journal of computer-aided materials design 8, 203-212, 2001 | 103 | 2001 |
| Electron-transfer boat-vibration mechanism for superconductivity in organic molecules based on BEDT-TTF E Demiralp, S Dasgupta, WA Goddard III Journal of the American Chemical Society 117 (31), 8154-8158, 1995 | 81 | 1995 |
| Hessian‐biased force fields from combining theory and experiment S Dasgupta, WA Goddard III The Journal of chemical physics 90 (12), 7207-7215, 1989 | 80 | 1989 |
| Resonance Raman characterization of the 7-ns photoproduct of (carbonmonoxy) hemoglobin: implications for hemoglobin dynamics S Dasgupta, TG Spiro Biochemistry 25 (20), 5941-5948, 1986 | 67 | 1986 |
| The Hessian biased singular value decomposition method for optimization and analysis of force fields S Dasgupta, T Yamasaki, WA Goddard III The Journal of chemical physics 104 (8), 2898-2920, 1996 | 61 | 1996 |
| Picosecond resonance Raman evidence for unrelaxed heme in the (carbonmonoxy) myoglobin photoproduct S Dasgupta, TG Spiro, CK Johnson, GA Dalickas, RM Hochstrasser Biochemistry 24 (20), 5295-5297, 1985 | 61 | 1985 |