TY - JOUR
T1 - On the calculation of x-ray scattering signals from pairwise radial distribution functions
AU - Dohn, Asmus Ougaard
AU - Biasin, Elisa
AU - Haldrup, Kristoffer
AU - Nielsen, Martin Meedom
AU - Henriksen, Niels Engholm
AU - Møller, Klaus Braagaard
N1 - Corrigendum: On the calculation of x-ray scattering signals from pairwise radial distribution functions (2015 J. Phys. B: At. Mol. Opt. Phys. 48 244010). Journal of Physics B: Atomic, Molecular and Optical Physics, Volume 49, Number 5
PY - 2015
Y1 - 2015
N2 - We derive a formulation for evaluating (time-resolved) x-ray scattering signals of solvated chemical systems, based on pairwise radial distribution functions, with the aim of this formulation to accompany molecular dynamics simulations. The derivation is described in detail to eliminate any possible ambiguities, and the result includes a modification to the atom-type formulation which to our knowledge is previously unaccounted for. The formulation is numerically implemented and validated.
AB - We derive a formulation for evaluating (time-resolved) x-ray scattering signals of solvated chemical systems, based on pairwise radial distribution functions, with the aim of this formulation to accompany molecular dynamics simulations. The derivation is described in detail to eliminate any possible ambiguities, and the result includes a modification to the atom-type formulation which to our knowledge is previously unaccounted for. The formulation is numerically implemented and validated.
U2 - 10.1088/0953-4075/48/24/244010
DO - 10.1088/0953-4075/48/24/244010
M3 - Journal article
SN - 0953-4075
VL - 48
JO - Journal of Physics B: Atomic, Molecular and Optical Physics
JF - Journal of Physics B: Atomic, Molecular and Optical Physics
IS - 24
M1 - 244010
ER -