BIBLE
发表于 2025-3-26 21:24:57
Computational Nanochemistry Report of the Molecular Structure, Properties and Chemical Reactivity oBesides the determination of the molecular structures, the UV–Vis spectra has been computed using TD-DFT in the presence of a solvent and the results compared con the experimental data available. The chemical reactivity descriptors have been calculated through Conceptual DFT. The active sites for nu
Interstellar
发表于 2025-3-27 05:07:38
The Local Ionization Energy as a Guide to Site Reactivities on Graphenes,entify the most reactive sites in a system in a . calculation, that encompasses all possible sites. The . can also, in many instances, rank these sites. Our analyses have shown interaction energies for hydrogenation at interior carbons of defect-containing model graphenes correlate with the . at the
较早
发表于 2025-3-27 08:04:07
,Moiré Patterns Observed in Bi Layer Graphene Irradiated with High Energetic Protons,roscopy (HRTEM) analysis has been performed on proton irradiated graphene. The analysis indicates the existence of Moiré patterns produced by the rotations induced by the irradiation in between planes. The rotations measured fluctuate between 3 and 5 degrees respectively. These rotations may influen
阴谋
发表于 2025-3-27 11:23:05
Book 2014uracy with respect to experimentation and reduce the cost of these calculations. This volumealso features new applications of theoretical chemistry methods to problems of recent general interest in nanotechnology whereby large computational experiments are now necessary..
TAP
发表于 2025-3-27 16:34:39
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不感兴趣
发表于 2025-3-27 20:45:05
Gas Sensing and Thermal Transport Through Carbon-Nanotube-Based Nanodevices,ective chiralities (6,6) and (7,0), exploring a broader range of functional molecules and gases. The behavior of individual carboxyl-functionalized CNTs deduced from the multiscale results consistently reflect what happens at a larger scale and provides useful insights regarding the experimental res
glans-penis
发表于 2025-3-27 22:48:03
Challenges Associated to the Multi-Scale Modeling of Fuel Electro-Oxidation for Fuel Cell Applicati from Density Functional Theory and Transition State Theory respectively. These microscopic reaction rates are then provided as inputs in a Kinetic Monte Carlo approach, and the fuel oxidation process is modeled on a 2-D reactive surface representing the catalyst.
别名
发表于 2025-3-28 04:14:59
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植物学
发表于 2025-3-28 07:27:25
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不适
发表于 2025-3-28 13:44:11
https://doi.org/10.1007/978-0-387-35578-8 decrease rapidly with increasing diameter till (11,0) and then gently increase. EAs of the zigzag SWNTs also exhibit a group behavior, yet are not synchronous with IPs. With increasing diameter, the IPs and EAs of both the armchair and zigzag SWNTs approach to approximately 4.7 and 3.9 eV. For the