Calculation of Solvation Free Energy from Quantum Mechanical Charge Density and Continuum Dielectric Theory

2006 ◽  
Vol 110 (14) ◽  
pp. 4873-4879 ◽  
Author(s):  
Mingliang Wang ◽  
Chung F. Wong
Keyword(s):  
Free Energy ◽  
Charge Density ◽  
Solvation Free Energy ◽  
Quantum Mechanical ◽  
Mechanical Charge

scholarly journals Charge density at the Al-=SUB=-2-=/SUB=-O-=SUB=-3-=/SUB=-/Si interface in Metal-Insulator-Semiconductor devices: semiclassical and quantum mechanical descriptions

2017 ◽  
Vol 51 (12) ◽  
pp. 1682
Author(s):  
Slah Hlali ◽  
Neila Hizem ◽  
Adel Kalboussi
Keyword(s):  
Charge Density ◽  
Inversion Layer ◽  
Quantum Mechanical ◽  
Mis Structure ◽  
Metal Insulator ◽  
Metal Insulator Semiconductor ◽  
High K ◽  
P Type ◽  
Different Thickness ◽  
Mechanical Charge

In this paper, a quantum correction computation of the inversion layer of charge density was investigated. This study is carried out for a one-dimensional Metal-Insulator-Semiconductor (MIS) structure with (100) oriented P-type silicon as substrate. The purpose of this paper is to point out the differences between the semiclassical and quantum-mechanical charge description at the interface Al2O3/Si, and to identify some electronic properties of our MIS device using different thickness of the high-k oxide and diverse temperature with different carrier statitics (Fermi--Dirak statitics and Boltzmann statitics). In particular, the calculations of capacitance voltage (C-V), sheet electron density, a relative position of subband energies and their wave functions are performed to examine qualitatively and quantitatively the electron states and charging mechanisms in our device. DOI: 10.21883/FTP.2017.12.45185.8190

To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MC

2021 ◽  
Vol 42 (11) ◽  
pp. 787-792
Author(s):  
Alexei Nikitin ◽  
Vladislava Milchevskaya ◽  
Alexander Lyubartsev
Keyword(s):  
Free Energy ◽  
Solvation Free Energy ◽  
Fast Calculation

scholarly journals Application of reference-modified density functional theory: Temperature and pressure dependences of solvation free energy

2017 ◽  
Vol 39 (4) ◽  
pp. 202-217 ◽  
Author(s):  
Tomonari Sumi ◽  
Yutaka Maruyama ◽  
Ayori Mitsutake ◽  
Kenji Mochizuki ◽  
Kenichiro Koga
Keyword(s):  
Density Functional Theory ◽  
Free Energy ◽  
Density Functional ◽  
Solvation Free Energy ◽  
Functional Theory ◽  
Temperature And Pressure
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