A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

DFT Estimation of Exchange Coupling Constant of Cr8 Molecular Ring using the Hybrid Functional B3LYP

A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 −C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extrac...

U-calculation of the LSDARU functional using the hybrid B3LYP and HSE functionals

buckling of viscoelastic composite plates using the finite strip method

در سال های اخیر، تقاضای استفاده از تئوری خطی ویسکوالاستیسیته بیشتر شده است. با افزایش استفاده از کامپوزیت های پیشرفته در صنایع هوایی و همچنین استفاده روزافزون از مواد پلیمری، اهمیت روش های دقیق طراحی و تحلیل چنین ساختارهایی بیشتر شده است. این مواد جدید از خودشان رفتارهای مکانیکی ارائه می دهند که با تئوری های الاستیسیته و ویسکوزیته، نمی توان آن ها را توصیف کرد. این مواد، خواص ویسکوالاستیک دارند....

A new Method for the Removal of Ammonium from Drinking Water Using Hybrid Method of Modified Zeolites / Catalytic Ozonation

Introduction: Ammonia in form of ammonium ions is toxic and could decrease the dissolved oxygen in water and endanger the aquatic life. The aim of this study is the removal of ammonium using oxidation and adsorption by catalytic ozonation and clinoptilolite zeolite, respectively. Methods: The research method is Experimental. First, optimal pH of ammonium adsorption on carbon catalyst (5 g/L), ...

Assessment of the efficiency of long-range corrected functionals for some properties of large compounds.

Using the long-range correction (LC) density functional theory (DFT) scheme introduced by Iikura et al. [J. Chem. Phys. 115, 3540 (2001)] and the Coulomb-attenuating model (CAM-B3LYP) of Yanai et al. [Chem. Phys. Lett. 393, 51 (2004)], we have calculated a series of properties that are known to be poorly reproduced by standard functionals: Bond length alternation of pi-conjugated polymers, pola...