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Siddharth Dasgupta
Siddharth Dasgupta
Managing Director, NSF Center for Chemical Innovation: Solar Fuels, Caltech
Potvrđena adresa e-pošte na caltech.edu
Naslov
Citirano
Citirano
Godina
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
61222001
Benzene forms hydrogen bonds with water
S Suzuki, PG Green, RE Bumgarner, S Dasgupta, WA Goddard III, ...
Science 257 (5072), 942-945, 1992
8451992
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
6632003
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
3272009
Hydrogen bonding in the benzene–ammonia dimer
DA Rodham, S Suzuki, RD Suenram, FJ Lovas, S Dasgupta, ...
Nature 362 (6422), 735-737, 1993
3151993
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
3131996
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
2952000
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
2782009
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
2071991
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
2052001
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
1401997
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
1191997
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
1101989
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
1051999
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
982001
Hessian‐biased force fields from combining theory and experiment
S Dasgupta, WA Goddard III
The Journal of chemical physics 90 (12), 7207-7215, 1989
871989
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
811995
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
641986
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
601996
Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive
WG Liu, SV Zybin, S Dasgupta, TM Klapötke, WA Goddard III
Journal of the American Chemical Society 131 (22), 7490-7491, 2009
592009
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