upper layer atoms, with the sole exception of SrO3-terminated surface Sr atom, relax inwards. The calculated surface relaxation energy for Ti-terminated SrTiO3.
calculations performed ''on the fly'' as the simulation proceeds. Thus, AIMD permits chemical bond breaking and forming events to occur and accounts for elec-.
Jan 13, 2008 - the Fermi level of the substrate and the electron affinity/ionization potential of the adsorbed ... nanotube and the corresponding periodic array.
We report full-dimensional, ab initio potential energy and dipole moment surfaces, denoted PES ... flexible dimer and monomer dipole moment surfaces, based.
Jan 17, 2006 - Los Angeles, California, 90089-1062 ... studies of enzymatic reactions by combined quantum mechanical/molecular mechanics (QM/MM).
Jan 15, 1995 - dated largely by the change in the B-O-B connecting an- gles. Among the ..... R. Nada, C. R. A. Catlow, R. Dovesi, and C. Pisani, Phys. Chem.
Ab initio density functional calculations of the response of V, Nb, and Ta to tensile and shear loading have been performed. .... Among the body-centered cubic metals attention was fo- cused on Fe Refs. .... GPa has recently been confirmed by synchro
"Dynamics Calculations Based on Ab Initio Potential Energy Surfaces
tions of cross sections, rate constants, transition probabilities, or dynamical ... systems including the chemical reactions H + p-H2 + o-H2 + H or 3H. [1-19] ..... The potential energy change as F-H-H is bent from collinear .... 7.3(-11)b. 5.7 (-12)C. L4(-11)C,d. 3.9(-11)d. To try to learn the nature of the potential energy surface in.