Siddharth Dasgupta

Amgen Inc., Thousand Oaks, CA, United States 
biophysical spectroscopy, computational chemistry, drug design, high energy density materials, reactive force fields, molecular dynamics
"Siddharth Dasgupta"
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Thomas G. Spiro grad student 1980-1985 Princeton
 (PhD on Time Resolved Raman Spectroscopy of Heme Proteins)
Denis L. Rousseau post-doc 1985-1987 AT&T Bell Laboratories
 (Bell Labs postdoc jointly with Bill Goddard at Caltech)
William A. Goddard post-doc 1985-1989 Caltech
 (Post doc and then manager of University-Industry-Government centers for research)
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Liu WG, Wang S, Dasgupta S, et al. (2013) Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4 Combustion and Flame. 160: 970-981
Liu WG, Dasgupta S, Zybin SV, et al. (2011) First principles study of the ignition mechanism for hypergolic bipropellants: N,N,N',N'-tetramethylethylenediamine (TMEDA) and N,N,N',N'-tetramethylmethylenediamine (TMMDA) with nitric acid. The Journal of Physical Chemistry. A. 115: 5221-9
Dong SS, Nielsen RJ, Palmer JH, et al. (2011) Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70
Zhang L, Zybin SV, van Duin AC, et al. (2009) 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 from ReaxFF reactive molecular dynamics simulations. The Journal of Physical Chemistry. A. 113: 10619-40
Liu WG, Zybin SV, Dasgupta S, et al. (2009) Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. Journal of the American Chemical Society. 131: 7490-1
Chenoweth K, van Duin AC, Dasgupta S, et al. (2009) Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. The Journal of Physical Chemistry. A. 113: 1740-6
Solares SD, Dasgupta S, Schultz PA, et al. (2005) Density functional theory study of the geometry, energetics, and reconstruction process of Si111 surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 12404-14
Strachan A, van Duin AC, Chakraborty D, et al. (2003) Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Physical Review Letters. 91: 098301
Keire DA, Jang YH, Li L, et al. (2001) Chelators for radioimmunotherapy: I. NMR and ab initio calculation studies on 1,4,7,10-tetra(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO4Pr) and 1,4,7-tris(carboxymethyl)-10-(carboxyethyl)-1,4,7,10-tetraazacyclododecane (DO3A1Pr). Inorganic Chemistry. 40: 4310-8
Chakraborty D, Muller RP, Dasgupta S, et al. (2001) Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study The Journal of Physical Chemistry A. 105: 1302-1314
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