Molecular Physics

Direct ab initio dynamics calculations of the reaction rate for the hydrogen abstraction reaction of NCO with CH4 and C2H6
pp. 2255-2261(7)
Authors: Pan, Ya-Ru; Tang, Yi-Zhen; Sun, Jing-Yu; Sun, Hao; Wang, Rong-Shun

Derivation of the rovibrational Hamiltonian based on the tensor form: a new approach to generalized internal coordinates depending on the external parameters
pp. 2263-2269(7)
Authors: Ebrahimi, H.; Tafazzoli, M.

Graph-theoretical parameters for π-MO calculation of phenols from DFT-calculated energies: application to charge-transfer complexes
pp. 2271-2276(6)
Authors: Tiwary, Amit; K. Mukherjee, Asok

The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media
pp. 2277-2288(12)
Authors: Kumar, A. Naresh; Singh, Jayant

Structural and energetic properties of α-amino acids: a first principles density functional study
pp. 2289-2300(12)
Authors: Kishor, Shyam; Dhayal, Suman; Mathur, Manjula; Ramaniah, Lavanya

Structures, vibrational spectra, and relative energetics of FC(O)ONO and FC(O)NO2 isomers at DFT and ab initio levels
pp. 2301-2308(8)
Authors: Lesar, A.; Sajevic, T.

Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
pp. 2309-2324(16)
Authors: Lawler, Keith; Parkhill, John; Head-Gordon, Martin

Effect of gas adsorption on momentum accommodation coefficients in microgas flows using molecular dynamic simulations
pp. 2325-2332(8)
Authors: Sun, Jun; Li, Zhi-Xin