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Purpose: Using the density functional method (DFT) to find out the mechanism of CO2 hydrogenation reaction, the main product, by-products, the optimal reaction path, compare and evaluate the catalytic ability of the Ni5 cluster, Ni5/MgO, and Ni5/AC.
25p thebadguys 08-06-2021 9 2 Download
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Density functional theory with the BPW91 functional and def2-TZVP basis sets was used to investigate the geometric structures of VB5 −/0 clusters. By using the bee colony algorithm, 300 initial structures are created for the studied cluster. The geometry optimizations at the BPW91/def2-SVP level result in 18 low-lying isomers in quartet states for the anionic cluster.
9p nguaconbaynhay12 03-06-2021 9 1 Download
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Understanding the adsorption characteristics of CH3OH and CH3O on the noble metal surfaces is essential for designing better catalysts for the on-board production of hydrogen from CH3OH. This study aims to provide insights into the adsorption behavior of these molecules on Ir(111) surface.
7p kequaidan10 05-03-2021 12 1 Download
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In this work, we calculate the formation energy, electronic structures, stabilities and Raman spectra for varying isomers of (ZrO2)n clusters. The total binding energy of the cluster (ZrO2)n indicates that energies of stabilization does not decrease monotonically with increasing size and the energies change very slow from n = 5.
8p tamynhan9 02-12-2020 7 0 Download
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The adsorption of n-C4H10 on V4O10, SV4, SV5, SV6, SV7 catalysts were investigated using the density functional theory (DFT). The obtained calculations indicated that SV4 was the best adsorbent and the interaction between the methylene group and V–O(1) was the most energetic and therefore favorable pathway among the studied reactions.
7p tamynhan8 04-11-2020 11 1 Download
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The phosphinato complexes of group IIB are of great interest for their potential toward technological applications. A gas phase mechanistic investigation of the chemical vapour deposition of cadmium chalcogenides from the decomposition of Cd[(C6H5)2PSSe]2, as a single source precursor is carried out and reported herein within the framework of density functional theory at the M06/LACVP* level of theory.
14p vijiraiya2711 27-05-2020 8 1 Download
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In search of new ways to improve catalyst design, the current research focused on using quantum mechanical descriptors to investigate the effect of proline as a catalyst for mechanism and rate of asymmetric aldol reaction.
9p trinhthamhodang1 14-11-2019 17 0 Download
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By using first-principles calculations based on density functional theory, we investigate the doping effect of rare-earth elements (La and Gd) in Bismuth tungstate Bi2WO6 on structural characteristics.
6p viedison2711 03-09-2019 19 0 Download
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This paper aims to present a code for implementation of non-hierarchical algorithm to cluster probability density functions in one dimension for the rst time in R environment. The structure of code consists of 2 primary steps: Executing the main clustering algorithm and evaluating the clustering quality.
14p vioishi2711 01-07-2019 16 1 Download
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Reduced activation ferritic/martensitic (RAFM) steels are widely applied as structural materials in the nuclear industry. To investigate hydrogen's effect on RAFM steels' elastic properties and the mechanism of that effect, a procedure of first principles simulation combined with experiment was designed. Density functional theory models were established to simulate RAFM steels' elastic status before and after hydrogen's insertion.
4p minhxaminhyeu4 26-06-2019 22 0 Download
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In this review, we have mainly focused on the recent computational studies on the bond dissociation enthalpies (BDE) of the X‒H bonds of the para and meta substituted benzene derivatives (3Y-C6H4X‒H and 4Y-C6H4X‒H with X = O, S, Se, NH, PH, CH2, SiH2 and Y = H, F, Cl, CH3, OCH3, NH2, CF3, CN, NO2).
13p bautroibinhyen211 27-11-2018 33 1 Download
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The synthesis, characteristics and applications of the rhodamine derivative-based fluorescent chemodosimeter RT for detection of mercury ions have been studied at the B3LYP/LanL2DZ level of theory. The calculated results confirmed the presence of spirolactam ring in RT molecule. The Hg(II) ions reacted with RT to form RG, accompanied by the formation of guanidine ring and the spirolactam ring-opening in RG, turning on the fluorescence of RG.
9p bautroibinhyen211 26-11-2018 37 2 Download
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The surface of (1×2) and (1×1) lateral unit cells. The convergence property with respect to the number of Pt layers and the k-point mesh are found. The comparison between different surface types are done. By comparing the calculated results with two different theoretical simulated data, SIESTA and VASP, we found good agreement between them.
7p miulovesmile2 01-11-2018 24 1 Download
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As a result, the isothiocyanate (ITC) shows potential antioxidant activity via HAT mechanism. The most potential antioxidant is 3-isothiocyanato pro-1-en (3ITCP) with BDE(C−H) of 72.9 kcal/mol. The SET mechanism is not dominant in case of the studied ITCs. Moreover, the radicals formed H• removal had more reactive and less stable than the intial neutral compounds with lower IE, higher EA and ω.
7p cumeo3000 01-08-2018 32 2 Download
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Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: .Research Article An Iterative Soft Bit Error Rate Estimation of Any Digital Communication Systems Using a Nonparametric Probability Density Function
9p sting08 20-02-2012 55 3 Download
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Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Research Article Audio Query by Example Using Similarity Measures between Probability Density Functions of Features
12p sting07 18-02-2012 38 2 Download
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