Molecular Physics

Ab initio molecular dynamics study of aqueous formaldehyde and methanediol
pp. 2203-2210(8)
Authors: Mugnai, M.; Cardini, G.; Schettino, V.; Nielsen, C. J.

Molecular dynamics simulation of ice nanocluster in supercooled water
pp. 2211-2216(6)
Author: Brodskaya, E. N.

The acetylene ground state saga
pp. 2217-2241(25)
Author: Herman, M.

A theoretical study of the biselective double pulsed field gradient spin-echo NMR experiment
pp. 2243-2250(8)
Author: Nuzillard, Jean-Marc

TDDFT study on electronic excitations and first hyperpolarizabilities of mixed-metal carbonyl clusters MonIr4-n(μ-CO)3(β5-Cp)n (n = 1,2,3)
pp. 2251-2257(7)
Authors: Li, Fujun; Liu, Caiping; Liu, Chunwan; Wu, Kechen

Comparison between standard and counterpoise-corrected optimization using some hydrogen and halogen bonded systems
pp. 2259-2268(10)
Authors: Ebrahimi, Ali; Habibi, Mostafa; Masoodi, Hamid Reza

The vibration-rotation kinetic energy operator for sequentially bonded tetra-atomic molecules in internal coordinates
pp. 2269-2278(10)
Authors: Ebrahimi, H.; Tafazzoli, M.

CASPT2 study of the electronic states of chlorodifluoromethane and chlorofluoromethane ions
pp. 2279-2288(10)
Authors: Liu, T.; Huang, M. -B.

An isotopic error compensation method for rovibrational spectra of isotopic diatomic molecules
pp. 2289-2303(15)
Authors: Hou, Shilin; Sun, Weiguo

The strong OHO hydrogen bond. How much covalency?
pp. 2305-2314(10)
Author: Majerz, Irena

Vibrational motion in the [image omitted] state of LiSH and LiSD
pp. 2315-2320(6)
Authors: Khadri, F.; Zaidi, A.; Lahmar, S.; Lakhdar, Z. Ben; Rosmus, P.; Hochlaf, M.

High-resolution infrared spectroscopy of H12C13CD and H13C12CD in the 470-5200 cm-1 spectral region
pp. 2321-2325(5)
Authors: Fusina, Luciano; Cané, Elisabetta; Tamassia, Filippo; Lonardo, Gianfranco Di

Interfacial properties of Morse fluids
pp. 2327-2327(1)
Authors: Singh, J. K.; Adhikari, J.; Kwak, S. K.

Theoretical calculation of the integral cross-sections of the reaction H- + H2 → H2 + H - and its isotopic variants
pp. 2329-2333(5)
Authors: Li, W. L.; Wang, M. S.

A BSSE-corrected CASSCF/NEVPT2 procedure. An application to weakly bonded OH..π heterodimer complexes
pp. 2335-2343(9)
Authors: Kalatzis, F. G.; Demetropoulos, I. N.

Oscillatory structure of confined fluids
pp. 2345-2352(8)
Author: Henderson, JR

The noble gas dimers as a probe of the energetic contributions of dispersion and short-range electron correlation in weakly bound systems
pp. 2353-2361(9)
Authors: Housden, M. P.; Pyper, N. C.

A variationally stable compact Hartree-Fock-style wavefunction for a non-degenerate first excited state
pp. 2363-2373(11)
Authors: Richings, Gareth; Karadakov, Peter

Dependence of thermodynamic properties of model systems on some dissipative particle dynamics parameters
pp. 2375-2381(7)
Authors: Goicochea, A. Gama; Romero-Bastida, M.; López-Rendón, R.

Structure and diffusion in aluminium and gallium trihalide melts from simulations based on intramolecular force laws
pp. 2383-2392(10)
Authors: Ruberto, R.; Pastore, G.; Akdeniz, Z.; Tosi, M. P.

Selective-pivot sampling of radial distribution functions in asymmetric liquid mixtures
pp. 2393-2398(6)
Authors: Malherbe, J. G.; Krauth, W.

Isotopic effect in the solid-liquid phase diagram of quantum clusters
pp. 2399-2404(6)
Authors: Ramírez, E.; López, G. E.

The compressive mechanical properties of Cn (n=20, 60, 80, 180) and endohedral M@C60 (M=Na, Al, Fe) fullerene molecules
pp. 2405-2409(5)
Author: Shen, Haijun

Conformational and dielectric analysis of hydrogen bonded polar binary mixtures of propan-1-ol with propionaldehyde
pp. 2411-2417(7)
Authors: Vishwam, T.; Chitra, M.; Subramanian, V.; Murthy, V. R. K.

Structure of polymer solutions at interfaces: a Monte Carlo simulation study
pp. 2419-2422(4)
Author: Patra, Chandra

Theoretical study of the [Si, C, P, O] potential energy surface
pp. 2423-2432(10)
Authors: Li, Fei; Li, Zhuo; Yu, Guang-Tao; Huang, Xu-Ri; Sun, Chia-Chung

Chiral discrimination in dispersion interactions and sum frequency generation
pp. 2433-2435(3)
Author: Harris, Robert