Zobrazeno 1 - 5
of 5
pro vyhledávání: '"35"'
Autor:
Mark S. Gordon, Jan H. Jensen
Publikováno v:
Journal of the American Chemical Society. 117:8159-8170
A thorough ab initio study of how the addition of successive water molecules shifts the gas phase zwitterion-neutral equilibrium of the amino acid glycine toward that of the solution phase is presented. Of particular interest is the number of water m
Publikováno v:
Journal of the American Chemical Society. 131(14)
We elucidate local packing motifs and dynamical order parameters in a perylene tetracarboxydiimide derivative (C(8,7)-PDI), one of the most promising candidates for rationally designed, self-assembling, and self-healing molecular wires. Spectroscopic
Publikováno v:
Journal of the American Chemical Society. 124(36)
We report computational studies on Al(+)(H(2)O)(n), and HAlOH(+)(H(2)O)(n-1), n = 6-14, by the density functional theory based ab initio molecular dynamics method, employing a planewave basis set with pseudopotentials, and also by conventional method
Publikováno v:
Journal of the American Chemical Society. 123(35)
During the past decade a number of HRgY molecules (H ) hydrogen; Rg ) Ar, Kr, Xe; Y ) an electronegative fragment) have been characterized experimentally in rare-gas solids and computationally by using ab initio methods.1,2 These species are formed f
Publikováno v:
Journal of the American Chemical Society. 123(11)
We present a quantum chemical ab initio study which demonstrates a new combined experimental and theoretical approach, whereby a comparison of calculated and experimental (1)H NMR chemical shifts allows the elucidation of structural arrangements in s