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First principles modelling of the ion binding capacity of finger millet
Finger millet, a cereal grain widely consumed in India and Africa, has gained more attention in recent years due to its high dietary fibre...
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First-principles calculations of bulk XTe2 (X = Mo, W) as anode materials for Ca ion battery
ContextTransition metal chalcogenides are excellent anode materials for calcium ion batteries (CIBs). In this study, the structural stability,...
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First principles molecular dynamics simulation and thermal decomposition kinetics study of CL-20
Context2,4,6,8,10, 12-hexanitro-2,4,6,8,10, 12-hexazepane (CL-20) is a new energetic material with high performance and low sensitivity. In-depth...
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The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations
Context1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is a typical insensitive energetic material. It can be used in explosive formulations, such as...
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Studying the Electronic, Magnetic, and Optical Properties of Vacancy-Doped ZnO with Rare Earth Elements by First Principles
AbstractThis study used first-principles calculations to investigate the electronic, magnetic, and optical properties of intrinsic ZnO,...
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Adsorption behavior of O2 on U–Nb surface: a first-principles study
Abstract ContextOxygen is a chemically active gas. Metal uranium will be rapidly oxidized when exposed to oxygen directly, forming a complex and...
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Leveraging first-principles and empirical models for disturbance detection in continuous pharmaceutical syntheses
AbstractA strategy for combining theoretical and empirical model predictions to enhance process monitoring and disturbance detection in continuous...
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Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study
PurposesThe paper aims to investigative the cacuses and impacts of In- and Vacancy-doped to 6 H -SiC, expecting that improving optical properties...
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Study of the relationship between pressure and sensitivity of energetic materials based on first-principles calculation
ContextIn order to study the relationship between the sensitivity and pressure of energetic materials, six kinds of energetic materials were selected...
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Vibrational Spectra of Strontium Bismuth Molybdate: Experiment and First Principles Calculation
Abstract—This paper presents first principles quantum-chemical calculations of vibrational spectra of SrMoO 4 clusters and clusters of Sr 0.4 Bi 0.4 MoO 4 ,...
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The co-adsorption of sulfate and metal ions on Al-doped graphene: a first principles study
ContextThe co-adsorption of sulfate and metal ions on intrinsic and Al-doped graphene is investigated through first principles calculations. When SO 4
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Electronic structure and optical properties of nitrogen-doped antimonene under biaxial strain: first-principles study
ContentIn this thesis, the role of N atom do** and biaxial strain in modulating the electronic structure and optical properties of antimonene has...
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The calculated electronic and optical properties of β-Ga2O3 based on the first principles
IntroductionThe electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an...
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First-principles study of the effect of S-atom do** on the optoelectronic properties of stanene
ContextBased on the first principles, the influence of S-atom do** on the electronic and optical properties of stanene is comprehensively examined...
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A First Principles Mechanistic Study of Higher Alcohol Synthesis from Syngas on a Stepped Rhodium Surface
The mechanism of higher alcohol synthesis (HAS) from syngas on a stepped Rhodium surface was explored using first principles calculations based on...
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First-Principles Prediction of Structural, Elastic, and Mechanical Properties of Ti3AlC2 under Pressure
AbstractThe structural, elastic, and mechanical properties of the Ti 3 AlC 2 with a hexagonal-type structure under pressure were investigated using...
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Novel (Super)Hard SiCN from Crystal Chemistry and First Principles
The purpose of this work is to predict the existence of novel equiatomic SiCN based on tetragonal C 6 structure the elementary building unit being the...
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Optical and Electrical Properties of SiO2 under Uniaxial, Biaxial, and Isotropic Pressure: a First Principles Study
Understanding the behavior of SiO 2 under different external conditions, particularly pressure, is essential for advancing its applications. While...
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Structural, Elastic, and Mechanical Properties of Orthorhombic Goethite (α-FeOOH) under Pressure from First-Principles Calculations
AbstractThe structural, elastic and mechanical properties of orthorhombic goethite (α-FeOOH) under pressure have been investigated using the...
