Ion–ion and ion–water aggregations and dielectric response of aqueous solutions of Li2SO4: molecular dynamic simulations study
Alexander Y. Zasetsky; Andrey K. Lyashchenko; Alexander S. Lileev
Pages 813 – 822
Infrared diode laser spectroscopy of the Kr–N2O van der Waals complex: the v1 symmetric stretch region of N2O
Rui Zheng; Yu Zhu; Song Li; Chuanxi Duan
Pages 823 – 830
The prominent enhancing effect and mechanism of the methyl group in the X···Y (X=O, S, H3CO, H3CS, (H3C)2O, (H3C)2S; Y=HCN, HNC) hydrogen-bonded complex
Bo Jing; Qing-zhong Li; Bao-an Gong; Zhen-bo Liu; Wen-zuo Li; Jian-bo Cheng; Jia-zhong Sun
Pages 831 – 838
A comparative DFT study on the antioxidant activity of apigenin and scutellarein flavonoid compounds
S. Kandasamy; K. Rathinam
Pages 839 – 852
Nuclear spin–lattice relaxation and complex motion of macromolecules in solution
L. Latanowicz; Z. Gdaniec
Pages 853 – 861
Spectral line-shapes and moment analysis in isotropic and anisotropic light scattering spectra for gaseous argon
M. S. A. EL-Kader
Pages 863 – 873
Density functional study of α-amino acids: structural, energetic and vibrational properties
Lavanya M. Ramaniah; Aparna Chakrabarti; R. J. Kshirsagar; C. Kamal; Arup Banerjee
Pages 875 – 892
Structural and thermodynamic properties of the restricted primitive model electrolyte in a mixture with uncharged hard spheres: a grand canonical Monte Carlo simulation and integral equation study
Miha Lukšič; Barbara Hribar-Lee; Orest Pizio
Pages 893 – 904
Unfolding four-helix bundles
Harry B. Gray; Jay R. Winkler; John J. Kozak
Pages 905 – 916
A new algorithm for the evaluation of the global hardness of polyatomic molecules
Nazmul Islam; Dulal Chandra Ghosh
Pages 917 – 931
Structure, stability and energetics of ionic arsenic–water complexes
Sabyasachi Bagchi; Indranil Bhattacharyya; Bhaskar Mondal; Abhijit K. Das
Pages 933 – 941
Enthalpy difference between conformations of normal alkanes: Effects of basis set and chain length on intramolecular basis set superposition error
Roman M. Balabin
Pages 943 – 953
Effective potential for three-body forces in fluids
Orlando Guzmán; Fernando del Río; J. Eloy Ramos
Pages 955 – 967
Theoretical study of the permeation of water through TiO2 nanotubes using molecular dynamics simulation
Weihu Yang; Jiajia Fang; Peng Liu; Junfeng Li; Kaiyong Cai
Pages 969 – 974
Configuration interaction study including the effects of spin–orbit coupling for the electronic states of the LiX molecules (X = C, Si, Ge, Sn)
Vidisha Rai-Constapel; Heinz-Peter Liebermann; Aleksey B. Alekseyev; Robert J. Buenker
Pages 975 – 985
Structure of the square-shoulder fluid
S. B. Yuste; A. Santos; M. López de Haro
Pages 987 – 995