Density of state

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 10 2   Download

This article presents computational insights into the geometric and electronic structures of NbSi4 −/0 clusters using density functional theory and the CASSCF/CASPT2 method. The anionic and neutral ground states are identified as the 1A′ and 2A′ states, respectively, within a trigonal bipyramidal isomer where the Nb atom occupies the equatorial position. The adiabatic detachment energy for the transition from the anionic ground state 1A′ to the neutral ground state 2A′ is estimated to be 2.30 eV.

8p dianmotminh02 03-05-2024 5 2   Download

Knowledge of heat flow density on the Earth’s surface and subsurface temperature distribution is essential for the interpretation of several processes in the crust such as for the evaluation of the geothermal potential of a region. With this study, we investigate the conductive heat flow distribution in western Anatolia to understand the thermal state and its relationship to regional tectonics in the region. The new heat flow data are collected and combined with previously published data to obtain the new heat flow map of western Anatolia.

17p tanmocphong 29-01-2022 10 1   Download

The structural calculations such as band structure, density of states and optical properties were carried out under the framework of the Density Functional Theory (DFT). A theoretical analysis by computer simulation is expected to clarify the doping effects in detail and compare well with experimental results.

7p tamynhan9 02-12-2020 14 2   Download

An examination of the first-row-transition-metal-doped boron clusters, B14M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at the TPSSh/ 6- 311+G(d) level. The structural patterns of doped species evolve from exohedrally capped quasi-planar structure B14 to endohedrally doped double-ring tubular when M is from Sc to Cu.

7p nguaconbaynhay9 03-12-2020 13 1   Download

The equations of state (EOS) of asymmetric nuclear matter (ANM) in an extended Nambu-Jona-Lasinio (ENJL) model was investigated by means of examining effective potential in one-loop approximation. Our numerical results show that isospin dependence of saturation density in our model is reasonably strong and critical temperature for liquid-gas phase transition decreases with increasing neutron excess.

7p tamynhan8 04-11-2020 10 1   Download

The equations of state of asymmetric nuclear matter (ANM) starting from the effective potential in a one-loop approximation is investigated. It was showen that chiral symmetry is restored at high nuclear density and the liquid-gas phase transition are both strongly influenced by the isospin degree of freedom.

7p tamynhan8 04-11-2020 13 1   Download

The equations of state (EoS) of asymmetric nuclear matter (ANM) starting from the effective potential in a one-loop approximation is investigated. The numerical computation showed that chiral symmetry is restored asymptotically at high nuclear density and liquid-gas phase transition in asymmetric nuclear matter is first-order.

6p tamynhan8 04-11-2020 14 1   Download

In this study, high-Tc superconducting polycrystalline Bi-2223 undoped sample (A0) and 5wt Ag-doped sample (A5) were prepared by solid-state reaction method at 8550C with sintering time of 8 days. The X-ray powder diffraction (XRD) results show that the major phase of these samples was Bi-2223.

11p tamynhan6 14-09-2020 19 2   Download

In this paper, I present first-principle calculations which are performed by using combination of DFT and NEGF methods to investigate the adsorption of CO2 and NH3 molecules on straight and U-shaped GNRs junctions. The density of state, molecular orbital, adsorption energy, transmission spectrum, and current-voltage characteristics were analyzed.

8p tamynhan6 14-09-2020 32 1   Download

Grafting acrylic acid (AA) onto linear, low density polyethylene (LLDPE) is carried out in melt state in the presence of styren (St). The effects of reaction time and temperature; concentrations of initiator and St; mixing speed of LLDPE and chemicals on the grafting degree of AA onto LLDPE is estimated. St is added to try to decrease the extent of crosslinking reaction and to increase the grafting degree of AA on to LLDPE. The obtained results show that the suitable conditions for the mentioned process above are 2 wt% of AA; 0.3 wt% of DCP; molar ratio of St/AA of 2.

5p uocvong03 24-09-2015 60 4   Download

I present the investigation involving two extensions of the cellular automaton based NagelSchreckenberg model, the Velocity-Dependent-Randomisation (VDR) model, and the two-lane model for symmetric and asymmetric lane changing rule sets. The study of the VDR model outlines a potential method in extending the lifetime of a metastable state and consequently postponing an inevitable traffic jam by orders of magnitude. The two lane model produces a so called "critical" and "sub-critical" flow which combined cause the collapse of flow at a critical density.

12p nguyenhaisu 07-08-2015 48 2   Download

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Multidimensional characterization, Landau levels and Density of States in epitaxial graphene grown on SiC substrates

6p sting05 09-02-2012 73 9   Download