Siddharth Dasgupta - Publications

Affiliations: 
Amgen Inc., Thousand Oaks, CA, United States 
Area:
biophysical spectroscopy, computational chemistry, drug design, high energy density materials, reactive force fields, molecular dynamics

21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2014 McKone JR, Ardo S, Blakemore JD, Bracher PJ, Dempsey JL, Darnton TV, Hansen MC, Harman WH, Rose MJ, Walter MG, Dasgupta S, Winkler JR, Gray HB. The Solar Army: A Case Study in Outreach Based on Solar Photoelectrochemistry Reviews in Advanced Sciences and Engineering. 3: 288-303. DOI: 10.1166/rase.2014.1076  1
2013 Dasgupta S, Brunschwig BS, Winkler JR, Gray HB. Solar fuels editorial. Chemical Society Reviews. 42: 2213-4. PMID 23426641 DOI: 10.1039/C3Cs90016A  1
2013 Liu WG, Wang S, Dasgupta S, Thynell ST, Goddard WA, Zybin S, Yetter RA. Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO2 and N2O4 Combustion and Flame. 160: 970-981. DOI: 10.1016/J.Combustflame.2013.01.012  1
2011 Liu WG, Dasgupta S, Zybin SV, Goddard WA. 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. PMID 21526831 DOI: 10.1021/Jp202021S  1
2011 Dong SS, Nielsen RJ, Palmer JH, Gray HB, Gross Z, Dasgupta S, Goddard WA. Electronic structures of Group 9 metallocorroles with axial ammines. Inorganic Chemistry. 50: 764-70. PMID 21214264 DOI: 10.1021/Ic1005902  1
2010 Dasgupta S. Expanded view of universities would be more realistic. Nature. 463: 608. PMID 20130631 DOI: 10.1038/463608c  0.01
2009 Zhang L, Zybin SV, van Duin AC, Dasgupta S, Goddard WA, Kober EM. 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. PMID 19791809 DOI: 10.1021/Jp901353A  1
2009 Liu WG, Zybin SV, Dasgupta S, Klapötke TM, Goddard WA. Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. Journal of the American Chemical Society. 131: 7490-1. PMID 19489634 DOI: 10.1021/Ja809725P  1
2009 Chenoweth K, van Duin AC, Dasgupta S, Goddard WA. Initiation mechanisms and kinetics of pyrolysis and combustion of JP-10 hydrocarbon jet fuel. The Journal of Physical Chemistry. A. 113: 1740-6. PMID 19209880 DOI: 10.1021/Jp8081479  1
2005 Solares SD, Dasgupta S, Schultz PA, Kim YH, Musgrave CB, Goddard WA. 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. PMID 16343021 DOI: 10.1021/La052029S  1
2003 Strachan A, van Duin AC, Chakraborty D, Dasgupta S, Goddard WA. Shock waves in high-energy materials: the initial chemical events in nitramine RDX. Physical Review Letters. 91: 098301. PMID 14525217 DOI: 10.1103/Physrevlett.91.098301  1
2001 Dasgupta S. ReaxFF: A reactive force field for hydrocarbons Journal of Physical Chemistry A. 9396-9409. DOI: 10.1021/Jp004368U  0.01
2001 Goddard WA, Cagin T, Blanco M, Vaidehi N, Dasgupta S, Floriano W, Belmares M, Kua J, Zamanakos G, Kashihara S, Iotov M, Gao G. Strategies for multiscale modeling and simulations of organic materials: Polymers and biopolymers Computational and Theoretical Polymer Science. 11: 329-343. DOI: 10.1016/S1089-3156(01)00025-3  1
1998 Qiu D, Dasgupta S, Kozlowski PM, Goddard WA, Spiro TG. Chromophore-in-protein modeling of the structures and resonance Raman spectra for type 1 copper proteins Journal of the American Chemical Society. 120: 12791-12797. DOI: 10.1021/Ja964472I  1
1995 Musgrave CB, Dasgupta S, Goddard WA. Hessian biased force field for polysilane polymers Journal of Physical Chemistry. 99: 13321-13333. DOI: 10.1021/J100036A004  1
1992 Suzuki S, Green PG, Bumgarner RE, Dasgupta S, Goddard WA, Blake GA. Benzene forms hydrogen bonds with water. Science (New York, N.Y.). 257: 942-5. PMID 17789637 DOI: 10.1126/Science.257.5072.942  1
1989 Rousseau DL, Sassaroli M, Ching YC, Dasgupta S. The role of water near cytochrome a in cytochrome c oxidase Annals of the New York Academy of Sciences. 550: 223-237. PMID 2854395 DOI: 10.1111/J.1749-6632.1988.Tb35338.X  1
1989 Sassaroli M, Ching YC, Dasgupta S, Rousseau DL. Cytochrome c oxidase: Evidence for interaction of water molecules with cytochrome a Biochemistry. 28: 3128-3132. PMID 2545247 DOI: 10.1021/Bi00434A002  1
1987 Dasgupta S, Spiro TG. Resonance Raman characterization of the 7-ns photoproduct of (carbonmonoxy)hemoglobin: implications for hemoglobin dynamics. Biochemistry. 25: 5941-8. PMID 3790496 DOI: 10.1021/Bi00368A016  0.52
1986 Smulevich G, Dasgupta S, English A, Spiro TG. Transient resonance Raman spectroscopy shows unrelaxed heme following CO photodissociation from cytochrome-c peroxidase. Biochimica Et Biophysica Acta. 873: 88-91. PMID 3017436 DOI: 10.1016/0167-4838(86)90193-7  0.32
1985 Dasgupta S, Spiro TG, Johnson CK, Dalickas GA, Hochstrasser RM. Picosecond resonance Raman evidence for unrelaxed heme in the (carbonmonoxy)myoglobin photoproduct. Biochemistry. 24: 5295-7. PMID 4074696 DOI: 10.1021/Bi00341A003  1
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