Finansal performans, işletmelerin gelecekleri hakkında fikir verebilecek başlıca göstergelerden biridir. İşletmeler için finansal performans analizi sonuçları, sektörel bazda nerede olduklarını ve ayrıca ne yapmaları ile yapmamaları gerektiğini gösteren değerli işaretleri barındırır. Bu nedenle her bir işletme bulunduğu sektör bağlamında çok önemlidir. çalışmada BIST İnşaat endeksi işletmelerin...

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Quantum-chemical modeling of the mechanism interaction between propargyl chloride and potassium 1,3-propanedithiolate in hydrazine hydrate–KOH system was carried out using combined approach CCSD(T)/6-31+G*//B3LYP/6-311++G**. The elementary stages reaction, possible intermediates transition states are established

Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs) for the coupled-cluster doubles (CCD) method and second-order Møller-Plesset perturbation theory (MP2). These orbital-optimized theories are referred to as OO-CCD and OO-MP2 (or simply "OD" and "OMP2" for short), respectively. We als...

Abstract The nature and local environment of Au single atoms supported stabilized on four different oxides is studied by means DFT + U calculations using CO as probe molecule its stretching frequency, ? e , a fingerprint the site where atom bound. Four are considered, anatase TiO 2 tetragonal ZrO cubic CeO perovskite LaFeO 3 . In this latter case recently reported experimental study has detecte...

High-level ab initio quantum-mechanical methods have been used to study the HFS molecule. The most advanced method involves a triple-zeta plus double polarization plusf functions (TZ2P +f, basis set in conjunction with the singleand double-excitation coupled-cluster method perturbatively including connected triple excitations, i.e., CCSD (T) . Two of the three fundamental vibrational frequencie...

The wide spreading of the application Density Functional Approximation via its represtnatives, i.e. Functionals (DFs), in almost all fields computational chemistry is globally witnessed. Therefore, it believed that an evaluation their performance tedious calculations will offer useful insights to both users and developers. As such we chose prediction electric multipole moments first fourth orde...