A theoretical simulation of small-molecules sensing on an S-vacancy SnS2 monolayer

Using first-principle atomistic simulations, we focused on the electronic structures of small gas molecules (CO, H2O, NH3, NO, and NO2) adsorbed on the S-vacancy SnS2 monolayer.

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Sensing Performance of SO₂, SO₃ and NO₂ Gas Molecules on 2D Pentagonal PdSe₂: A First-Principle Study

IEEE Electron Device Letters ◽

10.1109/led.2021.3059667 ◽

2021 ◽

Vol 42 (4) ◽

pp. 573-576

Author(s):

Xinyan Xia ◽

Shiying Guo ◽

Lili Xu ◽

Tingting Guo ◽

Zhenhua Wu ◽

...

Keyword(s):

First Principle ◽

Gas Molecules ◽

Sensing Performance

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Binding Ensembles of p53-MDM2 Peptide Inhibitors by Combining Bayesian Inference and Atomistic Simulations

Molecules ◽

10.3390/molecules26010198 ◽

2021 ◽

Vol 26 (1) ◽

pp. 198

Author(s):

Lijun Lang ◽

Alberto Perez

Keyword(s):

Bayesian Inference ◽

Virtual Screening ◽

Statistical Mechanics ◽

Small Molecules ◽

Rational Design ◽

Driving Forces ◽

Peptide Inhibitors ◽

Atomistic Simulations ◽

Binding Mechanism ◽

Intrinsically Disordered

Designing peptide inhibitors of the p53-MDM2 interaction against cancer is of wide interest. Computational modeling and virtual screening are a well established step in the rational design of small molecules. But they face challenges for binding flexible peptide molecules that fold upon binding. We look at the ability of five different peptides, three of which are intrinsically disordered, to bind to MDM2 with a new Bayesian inference approach (MELD × MD). The method is able to capture the folding upon binding mechanism and differentiate binding preferences between the five peptides. Processing the ensembles with statistical mechanics tools depicts the most likely bound conformations and hints at differences in the binding mechanism. Finally, the study shows the importance of capturing two driving forces to binding in this system: the ability of peptides to adopt bound conformations (ΔGconformation) and the interaction between interface residues (ΔGinteraction).

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Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti2CoSi: First-Principle Calculations

Applied Sciences ◽

10.3390/app8112200 ◽

2018 ◽

Vol 8 (11) ◽

pp. 2200 ◽

Cited By ~ 3

Author(s):

Yu Feng ◽

Zhou Cui ◽

Ming-sheng Wei ◽

Bo Wu ◽

Sikander Azam

Keyword(s):

Magnetic Moment ◽

Electronic Structures ◽

Magnetic Moments ◽

Total Magnetic Moment ◽

First Principle ◽

Half Metallic ◽

Heusler Compound ◽

First Principle Calculations ◽

Metallic Ferromagnet

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti2CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti2CoSi lost its SGS property. As TiA atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe2TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and TiB (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor.

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Electronic Structures of Silicene Doped with Galium: First Principle study

MATEC Web of Conferences ◽

10.1051/matecconf/20153003003 ◽

2015 ◽

Vol 30 ◽

pp. 03003

Author(s):

Mauludi Ariesto Pamungkas ◽

Wafa Maftuhin

Keyword(s):

Electronic Structures ◽

First Principle

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Electronic Structure and Optical Properties of Co and Fe Doped ZnO

Journal of Nano Research ◽

10.4028/www.scientific.net/jnanor.43.23 ◽

2016 ◽

Vol 43 ◽

pp. 23-28 ◽

Cited By ~ 1

Author(s):

Chun Ping Li ◽

Ge Gao ◽

Xin Chen

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structures ◽

Density Functional ◽

Band Gaps ◽

First Principle ◽

Functional Theory ◽

Doped Zno ◽

Pseudo Potential ◽

Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

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