Quantum chemistry based force field for simulations of HMX
Article Abstract:
Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetracozine (HMX) and 1,3-dimethyl-1,3-dinitro methyldiamine (DDMD) are analyzed to parametrize a classical potential function for simulating HMX. Low-energy conformers were obtained for HMX for DDMD. Sets of partial atomic charges were used to determine polar effects in HMX and DDMD. Parameters for the conformational energetics of the C-N-C-N dihedrals were obtained by fitting the classical potential function to simulate relative conformation energies in HMX found from quantum chemistry.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Theoretical study of a new building block for organic conductors: tetrathiapentalene and its radical cation
Article Abstract:
A new, parameter-free hybrid computational protocol to furnish improved estimates of magnetic properties was used to analyze the structure and spectroscopic properties of tetrathiapentalene and its radical cation. Through a detailed comparison with the well known tetrathiafulvalene molecule, the investigation aimed to understand if tetrathiapentalene could become a new powerful molecular brick in the field of organic metals. Experimental methods and results are discussed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
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