tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. compound 2 was obtained in the presence of ac2o/h2so4 (as a catalyst) and was confirmed by spectroscopic data such as ir, 1h nmr and 13c nmr. ab initio calculation was carried out to study geometric optimization, thermodynamic parameters, aromaticity and dynamic process of...

The use of ab initio calculation for materials design is an interdisciplinary research that bridges between computational physics and applied physics. It will become indispensable for future generations in the 21st century where there will be a major shift in the structure of industry as industrialized societies evolve into information societies. Based on the successful application of materials...

By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initi...

We perform ab initio calculations for nuclei around 16O, 40Ca, and 56Ni using realistic nucleon-nucleon forces. In particular, 56Ni is computed as the heaviest nucleus in this kind of ab initio calculation. Ground-state and single-particle energies including three-body-cluster effects are obtained within the framework of the unitary-model-operator approach. It is shown that the CD-Bonn nucleon-...

We report a highly correlated multireference configuration interaction calculation of the near-equilibrium potential energy surface of ozone using a large correlation consistent basis set. Three-dimensional analytical expressions are obtained for the potential energy and dipole moment functions using least-squares fits to ab initio points near the C2v equilibrium geometry. Low-lying vibrational...

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...

The surface excitation spectra of the Pd(110) is analyzed in framework time-dependent density functional theory. ab initio electronic structure this included into evaluation response function using a linear approach. At small momentum transfer extrapolated energy plasmon close to electron-energy-loss-spectroscopy measurements and can be understood considering bulk Pd dielectric function. Howeve...