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significant application » significant applications (Expand Search), significant implications (Expand Search), significant association (Expand Search)
gap decrease » gain decreased (Expand Search), mean decrease (Expand Search), step decrease (Expand Search)
a decrease » _ decrease (Expand Search), _ decreased (Expand Search), _ decreases (Expand Search)
value » values (Expand Search)
significant application » significant applications (Expand Search), significant implications (Expand Search), significant association (Expand Search)
gap decrease » gain decreased (Expand Search), mean decrease (Expand Search), step decrease (Expand Search)
a decrease » _ decrease (Expand Search), _ decreased (Expand Search), _ decreases (Expand Search)
value » values (Expand Search)
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Effect of Molecular Structure on the B3LYP-Computed HOMO–LUMO Gap: A Structure −Property Relationship Using Atomic Signatures
Published 2025“…Compounds possessing a small highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap (<i>E</i><sub>gap</sub>) are highly desirable due to their instability and reactivity, making them useful for a wide range of applications. …”
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3
Exploring the Potential of Metal–Organic Frameworks for Cryogenic Helium-Based Gas Gap Heat Switches via High-Throughput Computational Screening
Published 2024“…With the advantages of a long lifetime and high reliability, gas gap heat switches (GGHSs) are attractive in many thermal management applications, especially in space-borne cryogenic systems. …”
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4
Eccentric resistance exercise determinants.
Published 2023“…The findings show a training effect for the absolute mean values of eccentric strength (+24%, <i>p</i> = .008). …”
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Experimental design.
Published 2023“…The findings show a training effect for the absolute mean values of eccentric strength (+24%, <i>p</i> = .008). …”
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Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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9
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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10
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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11
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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12
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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13
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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14
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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15
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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16
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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17
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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18
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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19
Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”
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Molecular Structures, Dipole Moments, and Electronic Properties of β‑HMX under External Electric Field from First-Principles Calculations
Published 2024“…When the external electric field is increasing along the [100], [010], and [001] crystallographic directions of β-HMX, the calculation results indicate that an increase in the bond length (N1–N3/N1′–N3′) of the triggering bond, an increase in the main <i>Q</i><sub>nitro</sub> (N3, N3′) value, an increase in the minimum surface electrostatic potential, and a decrease in band gap all contribute to a reduction in its stability. …”