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Article
DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN
Based on the density functional theory, the mechanism of intermolecular interaction between two energetic ionic salts dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) and ammonium dinitramide (ADN) w...
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Article
Casing deformation risk assessment method based on fault–slip theory and its application to shale formations
This study establishes a calculation method for the critical disturbance pressure and activation angle of fractures and quantitatively simulates the influence of geological and mechanical factors on the critic...
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Article
TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading
The UV(ultraviolet) absorption spectrum of PETN under different electric field loading directions(X, Y, and Z) with the value of strength range from 0.001 a.u. to 0.006 a.u. was calculated with the TDDFT(Time-...
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Article
A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane
The mechanism of intermolecular interactions between 1-methyl-3,4,5-trinitropyrazole (MTNP) and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX) was investigated to determine the feasibility of forming mixed cryst...
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Article
Open AccessComparative genome anatomy reveals evolutionary insights into a unique amphitriploid fish
Triploids are rare in nature because of difficulties in meiotic and gametogenic processes, especially in vertebrates. The Carassius complex of cyprinid teleosts contains sexual tetraploid crucian carp/goldfish (C...
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Article
Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods
The intermolecular interactions between the insensitive explosives 3-nitro-1,2,4-triazol-5-one (NTO) and 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) in the TNT-based melt cast explosive were theoreticall...
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Article
Development of Ignition Time and Mass Loss Rate Prediction Models for Rigid Polyurethane Foam with Multi-Step Thermal Degradation Under Various External Heat Flux Conditions
To predict the ignition time and mass loss rate of rigid polyurethane foam (RPU) under various radiative conditions, numerical models with a multi-step thermal degradation process have been developed based on ...
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Article
Upward Flame Spread Over an Array of Discrete Thermally-Thin PMMA Plates
Experiments and theoretical analysis were conducted to investigate the upward flame spread over a homogenous PMMA plate and an array of discrete thermally thin PMMA elements. In the experiment, a digital video...
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Article
Open AccessHOXB4 promotes the malignant progression of ovarian cancer via DHDDS
Homeobox B4 (HOXB4) is correlated with poor prognosis of various cancer types. However, how HOXB4 promotes ovarian cancer (OV) progression remains unclear.
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Article
Open AccessAdult primary testicular lymphoma: clinical features and survival in a series of patients treated at a high-volume institution in China
To retrospectively investigate the clinical characteristics, initial treatment, relapse, therapy outcome, and prognosis of Chinese patients with primary testicular lymphoma (PTL) through analysis of the cases ...
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Article
Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) cocrystal is widely concerned due to its high safety and low sensitivity. A CL-20/HMX-solu...
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Article
Open AccessA gene expression-based study on immune cell subtypes and glioma prognosis
Glioma is a common malignant tumours in the central nervous system (CNS), that exhibits high morbidity, a low cure rate, and a high recurrence rate. Currently, immune cells are increasingly known to play roles...
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Article
Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole
Eutectic mixtures of 3,4-dinitropyrazole (DNP) and 1-methyl-3,4,5-trinitropyrazole (MTNP) were investigated by theoretical and experimental methods. The mass ratio of DNP and MTNP ranged from 0:100 to 100:0. M...
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Article
Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures
A 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) /1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX)-isopropanol (IPA) interfacial model was constructed to investigate the effect of temper...
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Article
Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)
The effects of the molar ratio, temperature, and solvent on the formation of the cocrystal explosive DNP/CL-20 were investigated using molecular dynamics (MD) simulation. The cocrystal structure was predicted ...
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Article
Formation of submicrometer titanium nitride from a titanium dioxide/phenolic resin composite
A commercial route has been developed to synthesize submicrometer titanium nitride from titanium dioxide/phenolic resin composite. The phenolic resin served as the carbon source and the titanium dioxide served...
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Article
Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential
Molecular dynamics method was employed to study the binding energies on the selected crystal planes of the ε-, γ-, β-conformation 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (ε-, γ-, β-CL-20) cocrystal explosi...
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Article
Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide
Multilayer-shaped compression and slide models were employed to investigate the complex sensitive mechanisms of cocrystal explosives in response to external mechanical stimuli. Here, density functional theory ...
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Article
Computer-aided design and custom-made guide in corrective osteotomy for complex femoral deformity
Preoperative planning of corrective osteotomy with traditional radiography has limitations in regards to determining the ideal osteotomy location and orientation in three-dimensional femoral deformities. Thoug...
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Article
Preparative Isolation and Purification of Two Phenylpropanoids from Daphne giraldii Nitsche by HSCCC
Preparative high-speed counter-current chromatography (HSCCC) was successfully applied to purify phenylpropanoids from the stem and root bark of Daphne giraldii Nitsche, a traditional Chinese medicine. Their stru...
