Density function

This study presents a novel neural network (NN) framework for developing force fields specific to graphene monolayers, utilizing data obtained from first-principles calculations. The authors analyze three primary force components, force magnitude and the cosines of two angles across different configurations of surrounding carbon atoms.

7p viengfa 28-10-2024 5 2   Download

In recent years, the understanding of processes on material surfaces has drawn considerable interest from scientists. The adsorption stage is important for further insights into surface interactions and photocatalytic reactions. In this study, we use density functional theory computations to investigate the adsorption of sulfamethoxazole (SMX) molecules on the rutile-TiO2 (001) surface (r-TiO2 ).

8p viyoko 01-10-2024 3 1   Download

In this research, first-principle calculations have been performed to study the geometry structure and electronic properties of ZnO. All possible exchange-correlation energy functionals were used to perform geometry optimization of ZnO in order to find the efficient calculation conditions.

10p vibenya 31-12-2024 2 2   Download

Digital Image Processing: Image Restoration - Duong Anh Duc includes Image Restoration; Restoration vs. Enhancement; Degradation Model; Gaussian noise; Erlang(Gama) noise; Exponential noise; Impulse (salt-and-pepper) noise; Plot of density function of different noise models.

81p cocacola_08 21-11-2015 67 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 11 4   Download

This study has adopted a systematic approach to identify the extent to which 20 kHz ultrasound affects the particle size and solubility of different protein solutions containing 4%, 7% and 10% whey proteins, caseins or a mixture at a range of energy densities (15-400 J/mL) and various pH (4.0-9.0). Milk proteins hold a prominent place in the food industry as they are used in many manufactured products for their functionality and most importantly nutritional benefits.

136p runthenight04 02-02-2023 9 2   Download

Research purpose: Using computational chemistry methods to study the mechanism of hydrogenation CO on the transition metal catalyst systems of Ni, Cu, Co, bimetallic catalysts NiCu, CoCu and catalytic systems bearing cluster on oxide carriers: MgO, Al2O3 and activated carbon (AC); compare and clarify the role of catalyst centers in single or bimetallic catalyst systems; clarifies the role of carriers (MgO, Al2O3 and AC) in the hydrogenation of CO.

27p thebadguys 08-06-2021 31 4   Download

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 13 3   Download

In order to investigate the isomerization and conversion mechanism of the advantageous and widely used nonsteroidal anti-inflammatory medicine flurbiprofen, the hybrid density functional theory was applied.

10p tocectocec 25-05-2020 14 1   Download

Lecture "Probability & statistics - Chapter 6: Continuous probability" has contents: Continuous random variable, density function, parameter, uniform distribution, normal distribution, cutoff point. Invite you to consult the content.

19p abcxyz123_07 19-03-2020 38 2   Download

Trong luận văn này, tác giả tập trung chủ yếu phân tích tính chất điện tử của vật liệu khối CaMnO3 pha trực thoi (orthorhombic), cấu trúc không từ tính (ở nhiệt độ cao vật liệu này là không từ tính) và ảnh hưởng của việc pha tạp một số kim loại đất hiếm và khuyết oxy dẫn đến tính chất dẫn điện của vật liệu. Tất cả các tính toán trên được thực hiện nhờ sự hỗ trợ của chương trình Dmol3 dựa trên lý thuyết phiếm hàm mật độ (DFT-Density Functional Theory).

67p change14 07-07-2016 106 18   Download

Numerous innovations in high-throughput protein production and micro-array surface technologies have enabled the development of addressable formats for proteins ordered at high spatial density. Protein array imple-mentations have largely focused on antibody arrays for high-throughput protein profiling. However, it is also possible to construct arrays of full-length, functional proteins from a library of expression clones.

12p fptmusic 12-04-2013 49 4   Download

P-glycoprotein (Pgp), a member of the ATP-binding cassette (ABC) super-family responsible for the ATP-driven extrusion of diverse hydrophobic molecules from cells, is a cause of multidrug resistance in human tumours. Pgp can also operate as a phospholipid and glycosphingolipid flippase, and has been functionally linked to cholesterol, suggesting that it might be associated with sphingolipid–cholesterol microdomains in cell membranes.

14p fptmusic 12-04-2013 31 3   Download

Familial hypercholesterolemia is an autosomal dominant disease caused by mutations in the gene encoding the low-density lipoprotein receptor. To date, more than 900 different mutations have been described. Transport-defective mutations (class 2) causing partial or complete retention of the receptor in the endoplasmic reticulum are the predominant class of muta-tions.

13p galaxyss3 19-03-2013 32 4   Download

Proprotein convertase subtilisin⁄kexin type 9 (PCSK9) interferes with the recycling of low-density lipoprotein (LDL) receptor (LDLR). This leads to LDLR degradation and reduced cellular uptake of plasma LDL. Naturally occurring human PCSK9 loss-of-function mutations are associated with low levels of plasma LDL cholesterol and a reduced risk of coronary heart disease.

13p galaxyss3 07-03-2013 42 4   Download

Proprotein convertase subtilisin⁄kexin 9 (PCSK9) is a secreted glycoprotein that regulates the degradation of the low-density lipoprotein receptor. Sin-gle nucleotide polymorphisms in its gene associate with both hypercholes-terolemia and hypocholesterolemia, and studies have shown a significant reduction in the risk of coronary heart disease for ‘loss-of-function’ PCSK9 carriers.

14p galaxyss3 07-03-2013 31 2   Download

LOX-1 is a scavenger receptor that functions as the primary receptor for oxidized low-density lipoprotein (OxLDL) in endothelial cells. The binding of OxLDL to LOX-1 is believed to lead to endothelial activation, dysfunc-tion, and injury, which constitute early atherogenic events. Because of its potential pathological role in atherosclerosis, LOX-1 has been proposed as a therapeutic target for the treatment of this disease.

12p vinaphone15 25-02-2013 45 2   Download

CASK-interactive protein1 is a newly recognized post-synaptic density protein in mammalian neurons. Although its N-terminal region contains several well-known functional domains, its entire C-terminal proline-rich region of 800 amino acids lacks detectable sequence homology to any previously characterized protein. We used multiple techniques for the struc-tural characterization of this region and its three fragments.

13p vinaphone15 25-02-2013 40 4   Download

Apolipoprotein E is a polymorphic glycoprotein in humans with a molecu-lar mass of 34.5 kDa. It is a component of chylomicron remnants, very low density lipoprotein, low density lipoprotein and high density lipopro-tein, and is primarily responsible for maintaining plasma lipid homeostasis. In addition to these well-documented functions, recent studies in experi-mental mouse models, as well as population studies, show that apolipo-protein E also plays an important role in the development of obesity and insulin resistance. ...

9p viettel02 20-02-2013 50 2   Download

Steiner symmetrization, one of the simplest and most powerful symmetrization processes ever introduced in analysis, is a classical and very well-known device, which has seen a number of remarkable applications to problems of geometric and functional nature. Its importance stems from the fact that, besides preserving Lebesgue measure, it acts monotonically on several geometric and analytic quantities associated with subsets of Rn. Among these, perimeter certainly holds a prominent position.

34p noel_noel 17-01-2013 43 7   Download