Investigation of Contact Electrification between 2D MXenes and MoS2 through Density Functional Theory and Triboelectric Probes
Abstract Contact electrification (triboelectrification)(CE) is a universal phenomenon in
ambient environment and has been recorded for more than 2600 years. Nonetheless, the …
ambient environment and has been recorded for more than 2600 years. Nonetheless, the …
A theoretical study of the rearranging trans-HCOH to H2CO via quantum tunneling with DFT and WKB approximation
We attempt to study the stability of trans-HCOH molecule using density functional theory
(DFT). Experimentally, trans-HCOH rearranges to H 2 CO with half life two hours in …
(DFT). Experimentally, trans-HCOH rearranges to H 2 CO with half life two hours in …
The transition state conformational effect on the activation energy of ethyl acetate neutral hydrolysis
We report a first-principles study on ethyl acetate neutral hydrolysis in which we focus on the
activation energy variation resulting from the conformational effect in the transition state. We …
activation energy variation resulting from the conformational effect in the transition state. We …
The first-principle study on the stability of trans-HCOH in various solvents
We attempt to study about the solvent effects of the stability of trans-HCOH molecules using
the density-functional theory. Experimentally, trans-HCOH rearranges to H 2 CO with half-life …
the density-functional theory. Experimentally, trans-HCOH rearranges to H 2 CO with half-life …
Theoretical analysis quantum tunnelling three potential barriers to the Schrodinger equation in grapheme
Quantum mechanics is a branch of physics that can answer problems involving atomic
nuclei, atoms, molecules, and matter in solids rather than classical mechanics. The …
nuclei, atoms, molecules, and matter in solids rather than classical mechanics. The …
A first-principles study on the quantum tunneling of methylhydroxycarbene isomerization in various solvents
Quantum tunneling phenomenon allows a high-barrier reaction to occur even though
thermal energy is not sufficient to surmount the barrier. The phenomenon has been …
thermal energy is not sufficient to surmount the barrier. The phenomenon has been …
Investigation of Contact Electrification between Two-Dimensional Mxenes and Mos2 Through Density Functional Theory
H Gao, M Hu, J Ding, G Yuan, H Sun, Q Xu… - Available at SSRN … - papers.ssrn.com
Abstract Contact electrification (triboelectrification)(CE) is a universal phenomenon in
ambient environment and has been recorded for more than 2600 years. Nonetheless, the …
ambient environment and has been recorded for more than 2600 years. Nonetheless, the …
Studi Analisis Quantum Tunneling Tiga Potensial Penghalang Graphene dengan Metode Propagasi Matriks pada Partikel Tunak
MK HUDA - 2019 - repository.unej.ac.id
Graphene adalah material baru tertipis, terkuat dan terunggul di dunia saat ini yang
terbentuk dari satu lapis atom karbon yang memiliki struktur hexagonal menyerupai sarang …
terbentuk dari satu lapis atom karbon yang memiliki struktur hexagonal menyerupai sarang …
The Effect of Basis Set on Quantum Tunneling Probability with the Case of trans-HCOH Isomerization
ED Susanti, SR Junia, RN Fadilla… - Journal of Physics …, 2020 - iopscience.iop.org
We investigate the effects of basis set in quantum tunneling probability in the case of trans-
HCOH isomerization to H2CO. Based on Density Functional Theory (DFT) calculation with …
HCOH isomerization to H2CO. Based on Density Functional Theory (DFT) calculation with …
Justification on cyclopropene to propyne isomerization pathway based on vibrational calculations
We report a density-functional coupled with vibrational calculation on justifying the
isomerization pathway of cyclopropene to propyne. The idea is to present the pathway in …
isomerization pathway of cyclopropene to propyne. The idea is to present the pathway in …