Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom Bin ChenJ. Ilja Siepmann Regular article Pages: 87 - 104
The angular dependence of the multipole–multipole interaction for energy transfer Thomas LuxbacherHarald P. FritzerColin D. Flint Regular article Pages: 105 - 108
Theoretical study on the lowest-frequency mode of the flavin ring Sachiko NakaiFumio YonedaTokio Yamabe Regular article Pages: 109 - 116
Adiabatic integration formula for the correlation energy functional of the Hartree–Fock density Stanislav IvanovMel Levy Regular article Pages: 117 - 123
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations Gerald LippertJürg HutterMichele Parrinello Regular article Pages: 124 - 140
TiCl, TiH, and TiH+ bond energies: a test of a correlation-consistent Ti basis set Charles W. Bauschlicher Jr Regular article Pages: 141 - 145
Calculations of the indirect nuclear spin–spin coupling constants of PbH4 Sheela KirpekarStephan P. A. Sauer Regular article Pages: 146 - 153
The infrared spectra of polycyclic aromatic hydrocarbons containing a five-membered ring: symmetry breaking and the B3LYP functional Charles W. Bauschlicher JrDouglas M. HudginsLouis J. Allamandola Regular article Pages: 154 - 162
Remarks on large-scale matrix diagonalization using a Lagrange–Newton–Raphson minimization in a subspace Josep Maria AngladaEmili BesalúJosep Maria Bofill Regular article Pages: 163 - 166