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.

Models, Quantum chemistry

---

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.

Research, Conducting polymers, Magnetic materials, Organic superconductors

---

Similar abstracts:

• Abstracts: Analysis and application of potential energy smoothing and search methods for global optimization
• Abstracts: Anharmonic vibrational self-consistent field calculations as an approach to improving force fields for monosaccharides
• Abstracts: Electrochemical charging, countercation accommodation, and spectrochemical identity of microcrystalline solid cobalt hexacyanoferrate. part 2
• Abstracts: The nature of the chromium species formed during the thermal activation of chromium-promoted tin(IV) oxide catalysts: an EPR and XPS study. part 2
• Abstracts: Magnetic behavior of pure endohedral metallofullerene Ho@C82: a comparison with Gd@C82

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.