Density function

In this study, we suggested an FSO system with RIS assistance to mitigate the effects of signal blockage in the communication system, atmospheric turbulence, and UAV’s misalignment-induced fading. In a free-space environment with obstacles, the probability density function and cumulative distribution functions of an FSO system made up of RIS are derived.

8p vithomson 02-07-2024 0 0   Download

Part 2 book "Nitrogen fixation - Methods and protocols" includes content: X-Ray crystallography; X-ray absorption spectroscopy, small angle X-ray scattering spectroscopy; electron paramagnetic resonance spectroscopy; magnetic circular dichroism spectroscopy; mössbauer spectroscopy; nitrogenase structure and function relationships by density functional theory; modeling the mofe nitrogenase system with broken symmetry density functional theory.

182p dianmotminh04 12-07-2024 0 0   Download

This cross-sectional study was conducted to assess mobility and related factors among older people with osteoporosis treated at the National Geriatric Hospital. Mobility was assessed using the Time Up and Go test (TUG test).

8p vikoch 27-06-2024 1 1   Download

Proprotein convertase subtilisin/kexin type 9 (PCSK9), the last member of the proprotein convertase family, functions as a classic regulator of low-density lipoprotein (LDL) by interacting with low-density lipoprotein receptor (LDLR). Recent studies have shown that PCSK9 can affect the occurrence and development of tumors and can be used as a novel therapeutic target. However, a comprehensive pan-cancer analysis of PCSK9 has yet to be conducted.

13p vishanshan 27-06-2024 1 1   Download

Bài viết "Tính chất nhiệt điện và quang học của vật liệu đơn lớp β-GEX (X = S, SE, TE)" trình bày về tính chất nhiệt điện của vật liệu đơn lớp GeX (X= S, Se và Te) cấu trúc ẞ được khảo sát dựa trên lý thuyết phiếm hàm mật độ (Density functional theory) và phương trình Boltzmann. Kết quả thu được của nghiên cứu cho thấy tham số bằng khen là một hàm của biến dạng kéo dọc trục. Mời các bạn cùng tham khảo!

9p dathienlang1012 03-05-2024 0 0   Download

Precious Pt metals deposited on reducible CeO2 oxide have been widely used in exhaust gas treatment. However, the high cost of Pt metals is the main barrier that prevents from applying the Pt metals. Therefore, a lot of efforts have been dedicated to reducing the Pt size as small as possible, aiming at maximizing Pt metal utilization efficiency. The smallest ultimate size that Pt metal can be deposited on CeO2 as single atom structures. Furthermore, the supported single Pt atom catalysts enhance catalytic performance and selectivity compared to Pt cluster or Pt particle counterparts.

6p dianmotminh02 03-05-2024 3 1   Download

As such, the study apparently sought to examine the adsorption of the proteinogenic amino acid (proline) on the bare surfaces of carbon boron nitride, boron nitride, and boron nitride doped with the aluminum element nanotubes. In accordant with the geometric optimization, different dispersion models: PBE0, ωB97XD, M06-2X, and B3LYP-D3(GD3BJ) were used; note that the latter is used only in wave function analysis studies.

14p dianmotminh02 03-05-2024 3 2   Download

A thermochemical model was developed to calculate the H2 adsorption isotherm of the original Mg-MOF-74 framework, and its computationally designed isoreticular employing the adsorption energies and vibrational frequencies obtained from density functional theory calculations as input variables. The model reasonably replicates the experimental adsorption isotherm of the original framework at -196˚C within the pressure range up to 1 bar

13p dianmotminh02 03-05-2024 3 1   Download

The objective of this study is to use theoretical calculations to clarify the nature of the interactions between the metal atoms and g-C3N4, thereby explaining their influence on the electronic and optical properties of the material with an emphasis on elucidating the optical absorption mechanism and the photogenerated electron-hole separation.

8p dianmotminh02 03-05-2024 5 1   Download

Effect of substituent (Y), including halogen (F and Cl), electron donating (ED) and electron withdrawing (EW) group on the thermoparameters and kinetic behavior of reactions between 4Y-ArNH2 and CH3OO was computationally studied using density functional theory (DFT) at M05-2X/6-311++G(d,p) method in combination with the transition state theory (TST) in Eyringpy program.

7p dianmotminh02 03-05-2024 3 1   Download

The geometries and relative stabilities of 15 tautomeric forms and the corresponding isomers of the studied molecules have been identified and their relative stabilities are investigated. The potential energy profiles and intrinsic reaction coordinates (IRC) calculations along the proton transfer coordinates both in the ground and in the excited state are monitored as well. The impact of the donating (OMe) and withdrawing (NO2) groups on the single and double proton transfers are investigated both in the gas phase and solution.

9p dianmotminh02 03-05-2024 4 1   Download

In this continuity, the potentiality of D. citrea essential oil was subjected to screening research. The extract yield was obtained experimentally and its chemical characterization was acquired by gas chromatography-mass spectrometry (GC-MS). The determined data was subjected as the input for computational implementations, including density functional theory calculation, molecular docking simulation, and biopharma-potential predicting analyses.

20p dianmotminh02 03-05-2024 1 1   Download

This study focuses on examining the effect of the π bridge on the properties of the molecule. The structural parameters of the molecular geometry were optimized, the HOMO and LUMO energies were calculated and analyzed in detail. In addition, the absorption wavelength, excitation energy, vibration intensity and electron transfer were calculated through the time-dependent density functional theory (TD-DFT) method.

6p dianmotminh02 03-05-2024 4 2   Download

This article presents computational insights into the geometric and electronic structures of NbSi4 −/0 clusters using density functional theory and the CASSCF/CASPT2 method. The anionic and neutral ground states are identified as the 1A′ and 2A′ states, respectively, within a trigonal bipyramidal isomer where the Nb atom occupies the equatorial position. The adiabatic detachment energy for the transition from the anionic ground state 1A′ to the neutral ground state 2A′ is estimated to be 2.30 eV.

8p dianmotminh02 03-05-2024 4 2   Download

Three chalcones with a 2,3-dihydrobenzofuran linkage were analyzed by applying the density functional theory (DFT) and B3LYP approach with the 6-311G(d,p) basis set in this report. Spectroscopic and theoretical analyses were used to examine the structures of these three chalcones. The chalcone molecules' HOMO-LUMO energy was determined. Chemical reactivity parameters and molecular electrostatic surface potential (MESP) plots were obtained to gain useful insight into the distribution of charge density.

11p dianmotminh02 03-05-2024 3 2   Download

Ebook "Concepts, methods and applications of quantum systems in chemistry and physics: Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016)" is primarily aimed at scholars, researchers and graduate students working at universities and scientific laboratories and interested in the structure, properties, dynamics and spectroscopy of atoms, molecules, biological systems and condensed matter.

406p tracanhphuonghoa1007 22-04-2024 6 2   Download

Ebook "On-surface synthesis: Proceedings of the International Workshop On-surface synthesis, École des Houches, Les Houches 25–30 May 2014" is aimed at students and researchers interested in nanochemistry and molecular devices and it gives the reader a pedagogical up-to-date vision of the most recent developments. The editor ensures a multidisciplinary approach involving molecular chemistry, surface sciences, surface spectroscopies, theory, scanning tunneling and non-contact atomic force microscopies.

287p tracanhphuonghoa1007 22-04-2024 4 4   Download

Luận văn thạc sĩ đặt mục tiêu nghiên cứu về các tính chất điện, tính chất quang học và tính chất nhiệt điện của hệ vật liệu Molybdenum carbon (Mo2C-) trong hệ hai chiều MXenes từ đơn lớp đến đa lớp dựa trên lý thuyết phiếm hàm mật độ (Density Functional Theory) và lý thuyết vận chuyển Boltzmann. Các cấu trúc hai chiều của vật liệu Mo2C- được tính toán dựa trên nguyên lý đầu tiên của lý thuyết phiếm hàm mật độ, sử dụng máy tính công suất cao để tìm ra tính chất của hệ.

65p khanhchi2510 19-04-2024 4 2   Download

Part 2 book "Problems in solid state physics with solutions" includes content: Electrons in a weak periodic potential, methods for band structure computations, dynamics of bloch electrons in electric fields, fundamentals of semiconductors, density functional theory, pseudopotentials, projector augmented plane wave method, determination of electronic band structures, crystal defects, electron phonon interaction, transport properties of solids, magnetic properties of solids, optical properties of solids, superconductivity.

196p muasambanhan10 06-04-2024 2 0   Download

Accumulating evidence suggests alternative splicing (AS) is a co-transcriptional splicing process not only controlled by RNA-binding splicing factors, but also mediated by epigenetic regulators, such as chromatin structure, nucleosome density, and histone modification. Aberrant AS plays an important role in regulating various diseases, including cancers.

11p vibransone 28-03-2024 5 2   Download