Theoretical study of the potential-energy surface of C2NP Yi-hong DingZe-sheng LiChia-chung Sun Pages: 1 - 7
Molecular dynamics, density functional and second-order Møller–Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution T. MarinoN. RussoM. Toscano Pages: 8 - 14
Dual-level direct dynamics calculations of deuterium kinetic isotope effects for the Cl(2P)+C2H6 abstraction reaction O. Roberto-NetoF. B. C. Machado Pages: 15 - 21
Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium W. A. de JongR. J. HarrisonD. A. Dixon Pages: 22 - 26
Ab initio calculations for the potential curves and spin–orbit coupling of Mg2 E. CzuchajM. KrośnickiH. Stoll Pages: 27 - 32
A theoretical study on the ionization of OCS with an analysis of vibrational structures of the photoelectron spectrum Kouichi TakeshitaNorihiro ShidaEisaku Miyoshi Pages: 33 - 37
Second-order energy components in basis-set-superposition-error-free intermolecular perturbation theory A. HamzaÁ. VibókI. Mayer Pages: 38 - 47
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity Markus ReiherOliver SalomonBernd Artur Hess Pages: 48 - 55