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How specific exponential type orbitals recently became a viable basis set choice in NMR shielding tensor calculation
exponential type orbitals recently viable basis set choice NMR shielding tensor calculation
2010/11/8
This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ETOs). Their radial n...
q-exponential distribution in time correlation function of water hydrogen bonds
Water hydrogen bonds q-statistics Cage effect
2010/7/5
In a series of molecular dynamics simulations we analyzed structural and dynamics properties of water at different temperatures (213 K to 360 K), using the Simple Point Charge-Extended (SPC/E) water. ...