Advanced Chemical Physics Studies

Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or…

• UĞUR BOZKAYA

PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite…

• UĞUR BOZKAYA

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• SEYMUR JAHANGIROV

Experimental and theoretical data are provided for a set of 11 pericyclic reactions of unsaturated hydrocarbons. Literature experimental data are evaluated and standardized to Δ H ⧧ 0K for comparison to theory. Hartree−Fock, MP2, CASSCF, CASPT2, density functional theory (B3LYP, BPW91, MPW1K, and KMLYP functionals), a…

• VİLDAN ADAR

Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated…

Femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and oxygen (O) on the surface, allowing the reactants to collide, and, with a…

• SARP KAYA

Abstract For any n and l values, we present a simple exact analytical solution of the radial Schrödinger equation for the Kratzer potential within the framework of the asymptotic iteration method (AIM). The exact bound‐state energy eigenvalues (Enl) and corresponding eigenfunctions (Rnl) are calculated for various val…

• HAKAN ÇİFTCİ

Abstract For any n and l values, we present a simple exact analytical solution of the radial Schrödinger equation for the Kratzer potential within the framework of the asymptotic iteration method (AIM). The exact bound‐state energy eigenvalues (Enl) and corresponding eigenfunctions (Rnl) are calculated for various val…

• ORHAN BAYRAK

Abstract For any n and l values, we present a simple exact analytical solution of the radial Schrödinger equation for the Kratzer potential within the framework of the asymptotic iteration method (AIM). The exact bound‐state energy eigenvalues (Enl) and corresponding eigenfunctions (Rnl) are calculated for various val…

• İSMAİL BOZTOSUN

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• AYŞE BERKDEMİR

The structure of a thin single crystalline SiO(2) film grown on Mo(112) has been studied by scanning tunneling microscopy, infrared reflection absorption spectroscopy, and x-ray photoelectron spectroscopy. In excellent agreement with the experimental results, density functional theory calculations show that the film c…

• SARP KAYA

We have investigated the controversy surrounding the (sqrt[3] x sqrt[3]) R30 degrees structure of self-assembled monolayers of methylthiolate on Au(111) by first principles molecular dynamics simulations, energy and angle resolved photoelectron diffraction, and grazing incidence x-ray diffraction. Our simulations find…

• MEHMET FATİH DANIŞMAN