thermodynamic restrictions and simultaneous effects of operational conditions on the homogeneous rhodium-catalyzed carbonylation of methanol are studied in this line of research. it is shown that the general nrtl-virial model can be appropriated to study thermodynamics of the carbonylation. it is obtained that the reaction is kinetically and thermodynamically reasonable at temperatures above 42...

We present ab initio calculations of the melting temperatures for bcc metals Nb, Ta and W. The calculations combine phase coexistence molecular dynamics (MD) simulations using classical embedded-atom method potentials and ab initio density functional theory free energy corrections. The calculated melting temperatures for Nb, Ta and W are, respectively, within 3%, 4%, and 7% of the experimental ...

We present a new linear scaling ab initio total energy electronic structure calculation method based on a divide-and-conquer strategy. This method is simple to implement, easy to parallelize, and produces accurate results when compared with direct ab initio methods. The new method has been tested on nanosystems with up to 15 000 atoms using up to 8000 processors. (Some figures in this article a...

— An overview of the ab initio no-core shell model is presented. Recent results for light nuclei obtained with the chiral two-nucleon and three-nucleon interactions are highlighted. Cross section calculations of capture reactions important for astrophysics are discussed. The extension of the ab initio no-core shell model to the description of nuclear reactions by the resonating group method tec...