Search results for: semi-empirical.

2 Novel Anti-leukemia Calanone Compounds by Quantitative Structure-Activity Relationship AM1 Semiempirical Method

Authors: Ponco Iswanto, Mochammad Chasani, Muhammad Hanafi, Iqmal Tahir, Eva Vaulina YD, Harjono, Lestari Solikhati, Winkanda S. Putra, Yayuk Yuliantini

Abstract:

Quantitative Structure-Activity Relationship (QSAR) approach for discovering novel more active Calanone derivative as anti-leukemia compound has been conducted. There are 6 experimental activities of Calanone compounds against leukemia cell L1210 that are used as material of the research. Calculation of theoretical predictors (independent variables) was performed by AM1 semiempirical method. The QSAR equation is determined by Principle Component Regression (PCR) analysis, with Log IC50 as dependent variable and the independent variables are atomic net charges, dipole moment (μ), and coefficient partition of noctanol/ water (Log P). Three novel Calanone derivatives that obtained by this research have higher activity against leukemia cell L1210 than pure Calanone.

Keywords: AM1 semiempirical calculation, Calanone, Principle Component Regression, QSAR approach.

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1 Trap Assisted Tunneling Model for Gate Current in Nano Scale MOSFET with High-K Gate Dielectrics

Authors: Ashwani K. Rana, Narottam Chand, Vinod Kapoor

Abstract:

This paper presents a new compact analytical model of the gate leakage current in high-k based nano scale MOSFET by assuming a two-step inelastic trap-assisted tunneling (ITAT) process as the conduction mechanism. This model is based on an inelastic trap-assisted tunneling (ITAT) mechanism combined with a semiempirical gate leakage current formulation in the BSIM 4 model. The gate tunneling currents have been calculated as a function of gate voltage for different gate dielectrics structures such as HfO2, Al2O3 and Si3N4 with EOT (equivalent oxide thickness) of 1.0 nm. The proposed model is compared and contrasted with santaurus simulation results to verify the accuracy of the model and excellent agreement is found between the analytical and simulated data. It is observed that proposed analytical model is suitable for different highk gate dielectrics simply by adjusting two fitting parameters. It was also shown that gate leakages reduced with the introduction of high-k gate dielectric in place of SiO2.

Keywords: Analytical model, High-k gate dielectrics, inelastic trap assisted tunneling, metal–oxide–semiconductor (MOS) devices.

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