231 Result(s)
within
Su** Zhao
Chemistry
Characterization and Evaluation of Materials
Molecular Medicine
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Article
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation
The bandgap modulation and electronic properties modulation of two-dimensional HfSi2N4 monolayer induced by strain, electric field and atomic adsorption are studied by first principles. The HfSi2N4 monolayer was ...
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Article
Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound
Inspired by the excellent potential application prospects from the precisely controlled attributes displayed by fluorine-substituted-bis(salicylidene)-1,5-diaminonaphthalene (F-BSD) and its derivatives in the ...
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Article
Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics
The thermal decomposition process of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine/hydroxyl-terminated polybutadiene (HMX/HTPB) hybrid explosives and pure HMX explosives at different temperatures (2000 ~ 35...
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Article
Theoretical simulation of TADF character of 3,9′-bicarbazole-modified 2,4,6-triphenyl-1,3,5-triazine
Three donor (D)–acceptor (A)-type temperature-activated delayed fluorescent (TADF) molecules of 9-(2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-3,9′-bicarbazole (o-TrzDCz), 9-(3-(4,6-diphenyl-1,3,5-triazin-2-yl)...
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Article
Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene
The structurals stability, electronic structure, density of states (DOS), and optical properties of B-doped arsenene under biaxial tensile and compressive strains were investigated using density functional the...
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Article
Effect of non-metal do** on the optoelectronic properties of ZrS2/ZrSe2 heterostructure under strain: a first-principles study
In this paper, we systematically studied the effects of non-metallic element (B, C, N, O, F) do** and biaxial stretching on the photoelectric properties of ZrS2/ZrSe2 heterostructures by using the first-princip...
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Article
Interfacial interactions between spider silk protein and cellulose studied by molecular dynamics simulation
Due to their excellent biocompatibility and degradability, cellulose/spider silk protein composites hold a significant value in biomedical applications such as tissue engineering, drug delivery, and medical dr...
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Article
Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2
In this paper, the optimum coverage of 4.44% and the optimum adsorption sites were determined for the Be3N2 adsorption system of O atoms at different coverages based on density functional theory. The electronic a...
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Article
Molecular docking and molecular dynamics simulation decoding molecular mechanism of EDCs binding to hERRγ
Human estrogen-related receptor γ (hERRγ) is a key protein involved in various endocrines and metabolic signaling. Numerous environmental endocrine-disrupting chemicals (EDCs) can impact related physiological ...
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Article
Strain-induced modification in thermal properties of monolayer 1 T-ZrS2 and ZrS2/ZrSe2 heterojunction
This paper systematically analyzes the phonon dispersion curves of single-layer ZrS2, ZrSe2, and ZrS2/ZrSe2 heterostructures under different strains. The phonon spectra and thermal parameters of the three structu...
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Article
First-principles study of the effects of do** B, N, and O on the photoelectric properties of Cr adsorbed GaS
To lessen the impact of the dangerous metal Cr, this paper applies the first principles to investigate the adsorption behavior and photoelectric properties of GaS on Cr. The effects of doped GaS on Cr adsorpti...
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Article
Influence of chloride salt erosion on the adhesion of asphalt-aggregate interfaces considering mineral anisotropy: insights from molecular dynamics
Asphalt, a polymer mixture composed of various hydrocarbons, is extensively utilized due to its excellent performance. To evaluate the sensitivity of asphalt concrete to chloride salt damage at the nanoscale, ...
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Article
First-principle study on the photoelectric properties of monolayer h-BN under different strain types
Two-dimensional materials are a new and promising research field in materials science. This is mainly attributed to their unique photoelectric and chemical properties. In addition to possessing unique optoelec...
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Article
Theoretical study on formation mechanism of acetic acid associating configurations and their distributions under saturated conditions
The vapor–liquid equilibrium (VLE) properties of acetic acid systems generally behave strong non-ideality due to the associating interaction among acetic acid molecules. Theoretical study of the associating me...
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Article
Molecular dynamics study of the mechanical properties of hydrated calcium silicate enhanced by functionalized carbon nanotubes
The incorporation of functionalized carbon nanotubes can enhance the mechanical properties of cement-based materials. However, the types of functional groups and their roles in composite materials are not yet ...
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Article
Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures
Two-dimensional semiconductor materials have received much attention in recent years due to their wide variety of applications in the field of nano-optoelectronic devices. In this project, we applied stresses ...
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Article
Effect of shear strain on the electronic and optical properties of Al-doped stanane
The quasi-metallic properties of stanene limit its prospects in optoelectronic devices. Based on first-principles calculations, a systematic study is conducted on the tuning effects of surface hydrogenation an...
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Article
Effect of do** and defects on the optoelectronic properties of ZrSe2 based on the first principle
Based on the first principles under the framework of density functional theory, it calculates the effect of vacancy defects in single Zr and single Se atoms and the replacement of Se atoms in ZrSe2 with O, Se, an...
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Article
Generation of focused drug molecule library using recurrent neural network
With the wide application of deep learning in drug research and development, de novo molecular design methods based on recurrent neural network (RNN) have strong advantages in drug molecule generation. The RNN mo...
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Article
Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2
In this paper, the electronic and optical properties of Cr-doped monolayer MoS2 under uniaxial tensile strain are investigated by first-principle calculations. It is shown that uniaxial tensile strain can signifi...
