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Journal articles on the topic 'Theorical chemistry'

Author: Grafiati
Published: 11 January 2025

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1

Sen, Pinar, Salih Zeki Yıldız, Vildan Enisoglu Atalay, Sibel Demir Kanmazalp, and Necmi Dege. "Synthesis, molecular structure, spectroscopic and computational studies on 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxy)phthalonitrile as Functionalized Phthalonitrile." Macedonian Journal of Chemistry and Chemical Engineering 38, no. 1 (May 24, 2019): 63. http://dx.doi.org/10.20450/mjcce.2019.1495.

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This work presents the synthesis and characterization of a novel compound, 4-(2-(2-(2-formylphenoxy)ethoxy)ethoxy)phthalonitrile as the aldehyde functional group substituted phthalonitrile derivative. The spectroscopic properties of the compound were examined by FT-IR, 1H-NMR, 13C-NMR, UV-vis, MS, elemental analyses. The molecular structure of the compound was also confirmed using X-ray single-crystal data with a theorical comparative approach.
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2

MAIOCCHI, ROBERTO. "UN'INFANZIA DIFFICILE: LA TEORIA DELLA DISSOCIAZIONE ELETTROLITICA NEL XIX SECOLO." Nuncius 8, no. 1 (1993): 121–67. http://dx.doi.org/10.1163/182539183x00064.

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Abstract<title> SUMMARY </title>The theory of electrolytic dissociation represented the main chapter of modern chemistry-physics born in the last decades of 19th century. It was vigorously supported, in particular by Ostwald, Arrhenius and Nerst, but it was also harshly criticised. This paper reconstructs the theorical and empirical arguments, which were proposed for and against this theory. Namely, it shows on the one hand the great difficulties, that the supporters of the theory were faced with, and on the other hand the strategies that they adopted in order to overcome these problems. The final part discusses how certain models for a philosophical reconstruction of science shed light on this historical case.
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3

Castro, Ricardo I., Luis Morales-Quintana, Nancy Alvarado, Luis Guzmán, Oscar Forero-Doria, Felipe Valenzuela-Riffo, and V. Felipe Laurie. "Design and Optimization of a Self-Assembling Complex Based on Microencapsulated Calcium Alginate and Glutathione (CAG) Using Response Surface Methodology." Polymers 13, no. 13 (June 24, 2021): 2080. http://dx.doi.org/10.3390/polym13132080.

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The aim of this work was to characterize and optimize the formation of molecular complexes produced by the association of calcium alginate and reduced glutathione (GSH). The influence of varying concentrations of calcium and GSH on the production of microcapsules was analyzed using response surface methodology (RSM). The microcapsules were characterized by thermogravimetric analysis (TGA-DTG) and infrared spectroscopy (FTIR) in order to assess the hydration of the complexes, their thermal stability, and the presence of GSH within the complexes. The optimum conditions proposed by RSM to reach the maximum concentration of GSH within complexes were a 15% w/v of GSH and 1.25% w/v of CaCl2, with which a theorical concentration of 0.043 mg GSH per mg of CAG complex was reached.
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Rossi, Maurizio, Alice Plutino, Andrea Siniscalco, and Alessandro Rizzi. "Teaching color and color science: the experience of an international master course." Electronic Imaging 2020, no. 15 (January 26, 2020): 165–1. http://dx.doi.org/10.2352/issn.2470-1173.2020.15.color-163.

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There are not many international courses that teach color science applied to non-technical fields. Here, we want to present the experience from a master course organized by Gruppo del Colore – Associazione Italiana Colore and Politecnico of Milano: the Master in Color Design & Technology. It has the aim of training students in the use of color mainly for design purposes, and color science and colorimetry have a big role in the program. The Master is organized in three main phases: Fundamentals, Project Works and Internship. The first part is a series of lectures and frontal lessons that gives to the students the theorical and technical bases to be used in project works practical applications of and internship. In fact, in the second and third parts students are asked to design and develop different applicative design projects. After the first part of Fundamentals training, students will be able to manage disciplines such as colorimetry, visual perception, physics, chemistry, optics and psychology, to build up their future professional career in different fields.
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Rodrigues, Fernanda, Ivan Milas, Eduardo M. Martins, Graciela Arbilla, Glauco F. Bauerfeldt, and Murilo de Paula. "Experimental and theorical study of the air quality in a suburban industrial-residential area in Rio de Janeiro, Brazil." Journal of the Brazilian Chemical Society 18, no. 2 (April 2007): 342–51. http://dx.doi.org/10.1590/s0103-50532007000200015.

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Aslan, Halime Güzin, and Nilgün Güler Kuşçulu. "Investigation of chemical activity, SCHIFF base reactions and staining effects of some amino acids by spectrophotometric and theorical methods." Journal of the Indian Chemical Society 99, no. 2 (February 2022): 100315. http://dx.doi.org/10.1016/j.jics.2021.100315.

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Jang, Hyo-Seong, Chang-Hyun Lee, Gun-Young Park, and Chul Kim. "Study on Design of Non-Circular Gears for Speed Control of the Squid Belly Opening and Gutting Machine (SBOGM)." Applied Sciences 11, no. 7 (April 6, 2021): 3268. http://dx.doi.org/10.3390/app11073268.

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Non-circular gears can maintain rotational motions of general gears and implement all varying rotational motions of the cam. They adjust the angular velocity of driven gear according to operating conditions and make precise changes in angular motion. The design of non-circular gears has not been sufficiently studied because of their particularity and complex design methods unlike spur gears. In the gutting section of the Squid Belly Opening and Gutting Machine (SBOGM), spur gears generate rotational impact due to constant angular velocities, causing noise and equipment damage; so, efficiency should be improved by varying sectional angular velocity. Therefore, we derived pitch curves by selecting angular velocity ratio considering operating environments, and the tooth profile was designed by calculating module for each section according to radius through theorical analysis for precise expression of angular velocity ratio. To confirm reliability of design, angular velocity ratio and structural safety of designed non-circular gears were verified using, commercial software, ‘DAFUL 2020 R1′.
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Nalesso, F. "Plasma Filtration Adsorption Dialysis (PFAD): A New Technology for Blood Purification." International Journal of Artificial Organs 28, no. 7 (July 2005): 731–38. http://dx.doi.org/10.1177/039139880502800712.

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Severe sepsis is one of the most significant challenges in critical care. Despite all the developments achieved in infectious diseases and critical care, along with numerous attempts to develop treatments, the mortality rate of severe sepsis and septic shock remains unacceptably high. The pathophysiology of severe sepsis and septic shock is only partially understood. Circulating pro-inflammatory and anti-inflammatory mediators appear to participate in the complex cascade of events which leads to deranged microcirculatory function, as we know from the peak concentration hypothesis. Therapeutic trials targeting single pro-inflammatory and anti-inflammatory mediators failed to demonstrate any benefit, suggesting that the unselective removal of different mediators may be a more appropriate approach. In severe sepsis several blood purification techniques, such as continuous hemofiltration (CVVH), high volume hemofiltration (HVHF), pulse high volume hemofiltration (HVHF), plasma filtration, plasma adsorption, coupled plasma filtration adsorption (CPFA), have been proposed but such techniques appear to have both theorical as well as practical limitations. Plasma Filtration Adsorption Dialysis (PFAD) is a new extracorporeal treatment which combines different principles of blood purification in a single device. The core of this technique is a new dialyzer composed by three suitable compartments that provide specific functions. The association of multiple principles permits specific removal of molecules implicated in the pathophysiology of patient's disease and re-establishment of hydro-electrolyte, acid-base equilibrium, if renal dysfunction-failure is present. The final target of PFAD is to obtain complete purification by combining principles of physics and chemistry to remove hydrophilic and hydrophobic molecules with a very wide range of weights.
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9

Karimzadeh, Sina, Babak Safaei, and Tien-Chien Jen. "Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study." Journal of Molecular Liquids 322 (January 2021): 114890. http://dx.doi.org/10.1016/j.molliq.2020.114890.

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Zheng, Yongxiang, Tongjing Zhang, Haotian Yang, Wei Wang, Qinghe Niu, and Haiyang Wei. "An Experimental Investigation on Mechanical Properties and Failure Characteristics of Layered Rock Mass." Applied Sciences 13, no. 13 (June 26, 2023): 7537. http://dx.doi.org/10.3390/app13137537.

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Layered rock mass is a common rock mass structure with diverse forms and complex mechanical properties. Three types of composite layered rock mass prepared using sandstone and shale can be divided into sandwiched type, interbedded type and superimposed type. The total height of the combined rock mass is 50 mm, which is a cylinder composed of sandstone and shale with a diameter of 25 mm and different thickness. Uniaxial compression tests on sandstone, shale and combined rock mass were performed. The results show that, with the increase in the content of soft components, the compressive strength and elastic modulus of the combined rock mass tend to decrease. The mechanical properties of the superimposed rock mass will be between the two components and close to the soft component in numerical value. The mechanical properties of sandwiched rock mass are obviously affected by the properties of the sandwiched rock. When the content of the components is consistent, interbedded rock mass often shows higher strength and elastic modulus. Compared with other rock mass, interbedded rock mass has more stable mechanical properties. The stress–strain curve can be divided into the compaction stage, elastic stage, plastic development stage and post-fracture stage. The composition content of the rock mass plays a decisive role in the compaction stage. The failure modes are mainly shear failure and tensile failure. With the increase in soft rock content, the failure degree of soft rock is gradually weakened, and the failure modes show a trend from tensile failure to shear failure. The experimental results provide theorical guidance for underground engineering construction.
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Pina, Rafael, Haileleol Tibebu, Joosep Hook, Varuna De Silva, and Ahmet Kondoz. "Overcoming Challenges of Applying Reinforcement Learning for Intelligent Vehicle Control." Sensors 21, no. 23 (November 25, 2021): 7829. http://dx.doi.org/10.3390/s21237829.

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Reinforcement learning (RL) is a booming area in artificial intelligence. The applications of RL are endless nowadays, ranging from fields such as medicine or finance to manufacturing or the gaming industry. Although multiple works argue that RL can be key to a great part of intelligent vehicle control related problems, there are many practical problems that need to be addressed, such as safety related problems that can result from non-optimal training in RL. For instance, for an RL agent to be effective it should first cover all the situations during training that it may face later. This is often difficult when applied to the real-world. In this work we investigate the impact of RL applied to the context of intelligent vehicle control. We analyse the implications of RL in path planning tasks and we discuss two possible approaches to overcome the gap between the theorical developments of RL and its practical applications. Specifically, firstly this paper discusses the role of Curriculum Learning (CL) to structure the learning process of intelligent vehicle control in a gradual way. The results show how CL can play an important role in training agents in such context. Secondly, we discuss a method of transferring RL policies from simulation to reality in order to make the agent experience situations in simulation, so it knows how to react to them in reality. For that, we use Arduino Yún controlled robots as our platforms. The results enhance the effectiveness of the presented approach and show how RL policies can be transferred from simulation to reality even when the platforms are resource limited.
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12

Ponja, Sapna D., Benjamin A. D. Williamson, Sanjayan Sathasivam, David O. Scanlon, Ivan P. Parkin, and Claire J. Carmalt. "Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour deposition." Journal of Materials Chemistry C 6, no. 27 (2018): 7257–66. http://dx.doi.org/10.1039/c8tc01929k.

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A scalable CVD route to SnO2 : Sb thin films that show resistivity as low as 4.7 × 10−4 Ω cm and a corresponding sheet resistance of 9 Ω sq−1. Theoritical insight into the defect chemistry is provided by ab initio hybrid density functional theory.
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13

Han, Li Jun, and Jin Sheng Liang. "Mechanism of Far Infrared Emission from Mineral Tourmaline Fine Powders." Advanced Materials Research 58 (October 2008): 77–82. http://dx.doi.org/10.4028/www.scientific.net/amr.58.77.

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The little disturbance theory in quantum mechanics was used to research the frequency and the high emissivity of far infrared emission from natural black tourmaline on basis of the electric dipole model. Comparing the theoritical and the experimental value of the frequency we found that they are in match case. So we testified that the tourmaline partical is really composed of lots of crystal electric dipole. At the same time we explained the curves of infrared absorption analysis of natural black tourmalines at room temperature are simillar despite of their diversification in chemistry component and producing area, and they have high infrared emissivity from the theory point of view. Finally we pointed out the condition under which the high infrared emissivity of tourmaline can be obtained theoritically.
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14

La Kilo, Akram, La Ode Aman, Ismail Sabihi, and Jafar La Kilo. "Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico." Indo. J. Chem. Res. 7, no. 1 (July 31, 2019): 9–24. http://dx.doi.org/10.30598//ijcr.2019.7-akr.

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This Research aims to study Quantitative Structure-Activity Relationship (QSAR) of pyrazoline analogues, designing the new potential compounds as antiamoebic and study the interactions between the new compunds and the drugs target by molecular docking approach. This research was a theoritical research using computational chemistry method. The object of research was 21 novel of 1-N-substituted pyrazoline analogues of thiosemicarbazones with their antiamoebic biological activity. The data of research was obtained from quantum chemistry calculation and statistically analysis using Multiple Linear Regression (MLR). The resulting QSAR equation was Log IC50 = 0.869 + (0.081 x TPSA) + (0.018 x HF) + (0.527 x E-HOMO) + (3.378 x E-LUMO) + (-16.938 x Glob) + (0.234 x LogP), with statistic parameters of n = 21; R2 = 0.933; SEE = 0.14558; FHitung/FTabel = 8.607; PRESS = 0.491. This equation was used as a basic for designing and predicting the new antiamoebic compounds of pyrazoline analogues. The design of new compound of two lead compounds with the Topliss resulted 5 of 18 new compounds having theoretical better activity than the lead compound. Molecular docking study indicated that all of the best compounds have ability to bind to drug target macromolecule.
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La Kilo, Akram, La Ode Aman, Ismail Sabihi, and Jafar La Kilo. "Studi Potensi Pirazolin Tersubstitusi 1-N dari Thiosemicarbazone sebagai Agen Antiamuba melalui Uji In Silico." Indonesian Journal of Chemical Research 7, no. 1 (July 31, 2019): 9–24. http://dx.doi.org/10.30598/ijcr.2019.7-akr.

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This Research aims to study Quantitative Structure-Activity Relationship (QSAR) of pyrazoline analogues, designing the new potential compounds as antiamoebic and study the interactions between the new compunds and the drugs target by molecular docking approach. This research was a theoritical research using computational chemistry method. The object of research was 21 novel of 1-N-substituted pyrazoline analogues of thiosemicarbazones with their antiamoebic biological activity. The data of research was obtained from quantum chemistry calculation and statistically analysis using Multiple Linear Regression (MLR). The resulting QSAR equation was Log IC50 = 0.869 + (0.081 x TPSA) + (0.018 x HF) + (0.527 x E-HOMO) + (3.378 x E-LUMO) + (-16.938 x Glob) + (0.234 x LogP), with statistic parameters of n = 21; R2 = 0.933; SEE = 0.14558; FHitung/FTabel = 8.607; PRESS = 0.491. This equation was used as a basic for designing and predicting the new antiamoebic compounds of pyrazoline analogues. The design of new compound of two lead compounds with the Topliss resulted 5 of 18 new compounds having theoretical better activity than the lead compound. Molecular docking study indicated that all of the best compounds have ability to bind to drug target macromolecule.
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16

P., Gopinath, and Kathiravan M. K. "Docking studies and molecular dynamics simulation of triazole benzene sulfonamide derivatives with human carbonic anhydrase IX inhibition activity." RSC Advances 11, no. 60 (2021): 38079–93. http://dx.doi.org/10.1039/d1ra07377j.

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17

Langhorne, Samuel. "Theoritical Uses of Pramipexole dihydrochloride in Parkinson's Resistance Depression." Psychology and Mental Health Care 1, no. 2 (June 24, 2017): 01–03. http://dx.doi.org/10.31579/2637-8892/045.

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Pramipexole dihydrochloride monohydrate is an antiparkinson’s agent which is known as dopamine D2 receptor agonist. It is structurally different from the ergot-derived drugs, e.g. bromocriptine or pergolide. Pramipexole is designated chemically as (S)-2-Amino-4, 5, 6, and 7-tetrahydro-6-(propylamino) benzothiazole and has the molecular formula C10H17N3S. It comes under class I of Biopharmaceutical Classification System. The purpose of this study was to develop and evaluate pramipexole dihydrochloride monohydrate extended release tablets by wet granulation method using different proportions of polymers and binder. Pre-formulation studies were done initially and the results were found to be within the limits. All the mentioned batches were prepared and granules were evaluated for pre-compression parameters such as loss on drying, bulk density, tapped density and compressibility index. Tablets were evaluated for weight variation, thickness, hardness, friability; disintegration time and assay were found to be within the limits. In vitro dissolutions were performed with 0.05M 6.8 PH phosphate buffer and effect of various polymers were explored. Final selection of formulation was based on dissolution profile, from dissolution studies formulation 9 showed 80% drug release within 20 hours, so it will be compared with innovator. Similarity and difference factors which revealed that formulation (F 9) containing HPMC K 200, Eudragit L100 and binder are most successful as it exhibited in vitro drug release that matched with innovator product. In vitro drug release profile reveals that with increased concentration of Eudragit L 100. Accelerated stability studies were performed for the optimized batch which indicated that there were no changes in drug content and in vitro dissolution.
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Peng-Cheng, Yang, Ye Xue-Qi, Ji Ming-Juan, Zhao Zhu-Liu, Zhang Zhuo-Ya, Hou Ting-Jun, and Xu Xiao-Jie. "Theoritical Study of the Al Atoms Positions in Zeolite Framework." Acta Physico-Chimica Sinica 14, no. 08 (1998): 686–90. http://dx.doi.org/10.3866/pku.whxb19980804.

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19

Allouche, A. R., and M. Aubert-Frècon. "Theoritical study of low-lying electronic states of the CaLi molecule." Chemical Physics Letters 222, no. 5 (May 1994): 524–28. http://dx.doi.org/10.1016/0009-2614(94)00371-8.

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20

Monajjemi, Majid, Halleh H. Haeri, and Malihe T. Azad. "Theoritical ab initio study of Internal Rotation Barriers, Structures Stabilities and Population of Formamide." Journal of Chemical Research 2002, no. 8 (August 2002): 403–6. http://dx.doi.org/10.3184/030823402103172473.

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The internal rotational barriers for formamide are calculated in gas and solution phases (acetonitrile) at the HF/6-31G* (16.64 and 16.18 kcal/mol, respectively) and MP2/6-31G* (16.86 and 16.71 kcal/ mol, respectively) level of theory. Calculated parameters are compared with experimental data and there is a good agreement between them. Orbital populations are obtained by MPA (mulliken population analysis) and NPA (natural population analysis) methods and bond energies are calculated by the NBO method (natural bond orbitals). The distribution of atomic charges are also given. These calculation indicate that the internal rotational barrier is produced because of change in the distribution of orbital populations of 2p y, 2p z, d yz, d y2 and dz2 orbitals of the nitrogen atom.
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21

Hai-Shun, Wu, Xu Xiao-Hong, Ma Wen-Jin, and Jia Jian-Feng. "A Theoritical Study on the Mechanism of Interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole Isomers." Acta Physico-Chimica Sinica 19, no. 05 (2003): 408–13. http://dx.doi.org/10.3866/pku.whxb20030506.

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Guoqiang, Cai, and Jing Fuqiang. "A THEORITICAL STUDY ON THE INTERACTIONS OF FORMALDEHYDE AND ACETONE WITH TERPOLYMER OF FORMALDEHYDE AND ITS DERIVATIVES." Acta Physico-Chimica Sinica 5, no. 02 (1989): 232–35. http://dx.doi.org/10.3866/pku.whxb19890221.

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23

Rahma, Destria Melia, and Hexana Sri Lastanti. "PENGARUH PERATAAN LABA DAN STRUKTUR MODAL TERHADAP NILAI PERUSAHAAN DENGAN RISIKO PASAR SEBAGAI VARIABEL MODERASI." Jurnal Akuntansi Trisakti 10, no. 1 (February 28, 2023): 1–14. http://dx.doi.org/10.25105/jat.v10i1.16233.

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The purpose of this research is to examine the effect of income smoothing and capital structure on firm value with market risk as a moderating variable. The population in this research are manufacturing companies subsector pharmacy listed on the Indonesia Stock Exchange (IDX) in 2014 – 2021. This research uses multiple regression analysis using the SPSS 26 program. The sample selection uses a purposive sampling method which produces 72 sample that are worth observing and researching. Based on the analysis results show that, income smoothing has a negative impact on firm value, capital structure has not a negative impact on firm value and market risk has not strengthes income smoothing on firm value and market risk. The result of this research have several practical and theoritical implications, companies must minimize the practice of income smoothing so that published financial reports reflect the actual condition of the company in order to increase the firm value along with investor confidence to invest.
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Natiello, M. A., R. H. Contreras, H. O. Gavarini, and I. D. Rae. "Transmission mechanisms of four-bond 19F19F coupling constants in fluoropropenes: A theoritical and experimental study." Chemical Physics 98, no. 2 (September 1985): 279–87. http://dx.doi.org/10.1016/0301-0104(85)80141-5.

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25

Wahbi, Z., A. Guenbour, H. Abou El Makarim, A. Ben Bachir, and S. El Hajjaji. "Study of the inhibition of the corrosion of iron steel in neutral solution by electrochemical techniques and theoritical calculations." Progress in Organic Coatings 60, no. 3 (October 2007): 224–27. http://dx.doi.org/10.1016/j.porgcoat.2007.07.030.

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Rawi, Khalid R. Abdullah Al. "Design and Testing a Neutrons and Gamma-Rays Multilayer Shield Using Different Groups of Cross – Sections." Baghdad Science Journal 7, no. 3 (September 5, 2010): 1120–26. http://dx.doi.org/10.21123/bsj.2010.7.3.1120-1126.

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A preventing shield for neutrons and gamma rays was designed using alternate layers of water and iron with pre-fixed dimensions in order to study the possibility of attenuating both neutrons and gamma-rays. ANISN CODE was prepared and adapted for the shield calculation using radiation doses calculation: Two groups of cross-section were used for each of neutrons and gamma-rays that rely on the one – dimensional transport equation using discrete ordinate's method, and through transforming cross-section values to values that are independent on the number of groups. The memory size required for the applied code was reduced and the results obtained were in agreement with those of standard acceptable document samples of cross –section, this assists the possibility of using this program for calculation of shields and adopting the shield design shield in this research for shielding from neutron and gamma-rays because the calculation of this designed proved the possibility of efficient attenuation of both of these kinds of radiations through from this theoritical study.
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López, M., M. M. Piñeiro, J. Salgado, B. E. De Cominges, J. L. Legido, and M. I. Paz Andrade. "Excess Molar Enthalpies of the Ternary System {x1CH3CH2COOCH2CH3+x2CH3(CH2)4CH3+(1-x1-x2)CH3CH2CH2OH} at 298.15 K, and Prediction Using Different Theoric Methods." Physics and Chemistry of Liquids 38, no. 4 (July 2000): 481–93. http://dx.doi.org/10.1080/00319100008030295.

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Kafi, Dhaidan Kh. "Theoretical and Experimental Study on Molecular Docking, Spectral and Electronic Properties of N,N-Bis (Salysylaldehyde-2,3-Diamino-1-Propanol) Nanostructure." Research Journal of Chemistry and Environment 26, no. 12 (November 25, 2022): 124–33. http://dx.doi.org/10.25303/2612rjce1240133.

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In this study, theoretical and experimental properties (Structural, Spectral and Electronic Properties) and molecular docking of N,N- bis (salysylaldehyde-2,3- Diamino-1-propanol) molecule were studied. Timedependent density functional theory (TDDFT) and density functional theory (DFT) are employed for the theoritcal calculation. The composite's spectroscopic surveys were conducted using Proton nuclear magnetic resonance, FT-IR and UV/Vis spectroscopy techniques. The 1H NMR spectra for proton nuclear magnetic resonance have been examined with DMSO4 solvent. The FT-IR spectrum in rigid situation has been calculated to be between 4000-400 cm-1. The absorption spectra intensity of the composite with ethanol has been calculated to be between 200 and 800 nm. Scanning electron microscope (SEM) image has been study. Results demonstrated that the compound scanning electron microscopy image resembled a sphericals with particle size of 50 nm. The data structure, vibrational central modes, UV/V spectrum with 1H NMR isotropic chemical shifts of this molecule in the ground state were assessed utilizing the theory of functional density (thus DFT) and the B3LYP/6- 311G(d,p) basis group. The energies of reorganization for the hole and the electron have also been calculated. Finally, the assessment between the data of experiment and the results that have been calculated showed a good agreement. The inhibitory potential of the investigated compound was assessed against the protein PBP1 bacteria in a molecular docking. The chemical's carbonyl group was demonstrated to show a substantial role in antibacterial application; out of seven contacts, the carbonyl group made five bonds with the bacteria's main protein (Van der Waals bond and four good hydrogen bonds). This high bind energy was computed (-6.9 kcal/mol) indicating considerable antibacterial action.
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Fawzy, Wafaa M. "The Interplay Between Experimental Spectroscopy, Theoretical, and Computational Quantum Chemistry." Journal of Chemistry and Interdisciplinary Research 1, no. 1 (2023). http://dx.doi.org/10.33790/jcir1100101.

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Advances in technology led to development of sophisticated experimental techniques for studying new chemical systems and processes on the molecular levels. Such experimental observations required advanced computational and theorical studies to enable observations and analysis of the data. This led to evolution of new theoretical models and computational methods that have been proven valuable in aiding experimental detection and interpretation of results. Collaborative research between theorists and experimentalists became essential in the various areas chemistry, such as identification and determination of properties of new important hydrogen-bonded and chemically-bonded chemical species. These molecular systems are of importance in the atmospheric chemistry, development of new materials from large clusters, drug design, reactions and interactions in biological systems. This mini review provides examples of the author’s theoretical work for two different types of new chemical systems, in collaboration with experimental spectroscopists. These selected studies will be used to emphasis importance of the interplay between theory, computational chemistry, and high-resolution molecular spectroscopy in gas phase.
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Zhai, Rui, Yuan Zhuang, Siwei Tan, and Jingchun Tang. "Experimental and Theorical Study on the Pyrolysis Behaviors of 2,3,3,3-tetrafluroropropene." Journal of Fluorine Chemistry, July 2023, 110161. http://dx.doi.org/10.1016/j.jfluchem.2023.110161.

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Ziegler-Devin, Isabelle, Laurent Chrusciel, and Nicolas Brosse. "Steam Explosion Pretreatment of Lignocellulosic Biomass: A Mini-Review of Theorical and Experimental Approaches." Frontiers in Chemistry 9 (November 11, 2021). http://dx.doi.org/10.3389/fchem.2021.705358.

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Steam Explosion (SE) is one of the most efficient and environmentally friendly processes for the pretreatment of lignocellulosic biomass. It is an important tool for the development of the biorefinery concept to mitigate the recalcitrance of biomass. However, the two distinct steps of SE, steam cracking and explosive decompression, leading to the breakdown of the lignocellulosic matrix have generally been studied in empiric ways and clarification are needed. This mini-review provides new insights and recommendations regarding the properties of subcritical water, process modeling and the importance of the depressurization rate.
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32

Zhang, Xinlu, Xuexiu Bai, Chuanliang Wei, Baojuan Xi, Shenglin Xiong, and Jinkui Feng. "Unraveling Electronic Microenviroment of Iron Single Atom Modulated by Nitrogen‐Bridged Ligands in MBene Toward Bilateral Sulfur Redox Chemistry." Advanced Functional Materials, August 16, 2024. http://dx.doi.org/10.1002/adfm.202410583.

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AbstractExploring functional substrates for single‐atom electrocatalysts and precisely modulating their electronic microenvironments are of significant importance for sulfur redox chemistry in lithium‐sulfur batteries (LSBs) with unsatisfactory shuttle effects and sluggish redox kinetic. Herein, the electronic microenvironment of atomic ion (Fe) is rationally unraveled and modulated by nitrogen (N)‐bridged ligands that are engineered by metallic vacancies in MoB spontaneously trapping atomic Fe by fluorine‐free organic molten salt in situ etching and self‐reduction strategy. Intriguingly, these atomic Fe can be coordinated with adjacent in‐plane boron (B), lattice oxygen (O) and axial bridged N‐doped carbon (NC) to construct the distinctive Fe configuration (FeB4‐O‐NC‐MoB). Theorical calculations and experimental investigations unveil the electronic microenvironment of Fe disturbed from axial bridged N to construct octahedra configuration that can reinforce adsorption energy and lower energy barrier by Fe‐S and N‐Li bonds to suppress shuttle effect and expedite bidirectional redox kinetics. Thus, FeB4‐O‐NC‐MoB modified separator in LSBs delivers impressive reversible capacities (765 mAh g−1 at 0.5 C after 500 cycles and 541.9 mAh g−1 at 2 C after 5000 cycles). This work affords a feasible strategy for modulating electronic microenvironment by manipulating coordination configuration of single‐atom electrocatalyst to boost the bilateral sulfur redox chemistry.
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33

Moharramnejad, Mojtaba, Rahime Eshaghi Malekshah, Seyyed Mohammadreza Mojab, Mehrnaz Shahi, Sajjad Gharanli, Seyyede Sara Mirbagheri, Babak Mirtamizdoust, and Maliheh Mohammadkhani. "Synthesis, Characterization of Fe3O4@SiO2@APTS-OCS as Adsorbent for Hg2+, Dye and Drug Adsorption: Theorical Calculations." Journal of Inorganic and Organometallic Polymers and Materials, November 6, 2023. http://dx.doi.org/10.1007/s10904-023-02894-4.

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34

Wang, Bingchun, Liwen Shi, Yiru Zhou, Xinying Wang, Xi Liu, Dijun Shen, Qian Yang, Shengfu Xiao, Jiacheng Zhang, and Yunyong Li. "3D Dense Encapsulated Architecture of 2D Bi Nanosheets Enabling Potassium‐Ion Storage with Superior Volumetric and Areal Capacities." Small, January 28, 2024. http://dx.doi.org/10.1002/smll.202310736.

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Abstract2D alloy‐based anodes show promise in potassium‐ion batteries (PIBs). Nevertheless, their low tap density and huge volume expansion cause insufficient volumetric capacity and cycling stability. Herein, a 3D highly dense encapsulated architecture of 2D‐Bi nanosheets (HD‐Bi@G) with conducive elastic networks and 3D compact encapsulation structure of 2D nano‐sheets are developed. As expected, HD‐Bi@G anode exhibits a considerable volumetric capacity of 1032.2 mAh cm−3, stable long‐life span with 75% retention after 2000 cycles, superior rate capability of 271.0 mAh g−1 at 104 C, and high areal capacity of 7.94 mAh cm−2 (loading: 24.2 mg cm−2) in PIBs. The superior volumetric and areal performance mechanisms are revealed through systematic kinetic investigations, ex situ characterization techniques, and theorical calculation. The 3D high‐conductivity elastic network with dense encapsulated 2D‐Bi architecture effectively relieves the volume expansion and pulverization of Bi nanosheets, maintains internal 2D structure with fast kinetics, and overcome sluggish ionic/electronic diffusion obstacle of ultra‐thick, dense electrodes. The uniquely encapsulated 2D‐nanosheet structure greatly reduces K+ diffusion energy barrier and accelerates K+ diffusion kinetics. These findings validate a feasible approach to fabricate 3D dense encapsulated architectures of 2D‐alloy nanosheets with conductive elastic networks, enabling the design of ultra‐thick, dense electrodes for high‐volumetric‐energy‐density energy storage.
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35

Sopbué Fondjo, Emmanuel, Sorelle Songmi Feuze, Jean-de-Dieu Tamokou, Apollinaire Tsopmo, Giscard Doungmo, Peter Simon Friedrich Wilhelm, Donald Léonel Feugap Tsamo, Bruno Lenta Ndjakou, and Jules Roger Kuiate. "Synthesis, characterization, and antibacterial activity studies of two Co(II) complexes with 2-[(E)-(3-acetyl-4-hydroxyphenyl)diazenyl]-4-(2-hydroxyphenyl)thiophene-3-carboxylic acid as a ligand." BMC Chemistry 18, no. 1 (April 16, 2024). http://dx.doi.org/10.1186/s13065-024-01179-2.

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AbstractTwo new Cobalt(II) complexes 12 and 13 have been synthesized from 2-[(E)-(3-acetyl-4-hydroxyphenyl)diazenyl]-4-(2-hydroxyphenyl)thiophene-3-carboxylic acid (11) as a novel ligand. These three new compounds were characterized on the basis of their powder X-Ray Diffraction, UV–Vis, IR, NMR, elemental analysis and MS spectral data. DFT/B3LYP mode of calculations were carried out to determine some theorical parameters of the molecular structure of the ligand. The purity of the azoic ligand and the metal complexes were ascertained by TLC and melting points. The analysis of the IR spectra of the polyfunctionalized azo compound 11 and its metal complexes 12 and 13, reveals that the coordination patterns of the ligand are hexadentate and tetradentate respectively. Based on the UV–Vis electronic spectral data and relevant literature reports, the ligand and derived complexes were assigned the E (trans) isomer form. Likewise, octahedral and square-planar geometries were respectively assigned to the cobalt(II) complexes. The broth microdilution method was used for antibacterial assays through the determination of minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). The ligand 11 displayed moderate antibacterial activity (MIC = 32–128 μg/mL) against Staphylococcus aureus ATCC25923, Escherichia coli ATCC25922, Pseudomonas aeruginosa and Klebsiella pneumoniae 22. The octahedral cobalt(II) complex 12 showed moderate activity against Pseudomonas aeruginosa (MIC = 128 μg/mL) and Klebsiella pneumoniae 22 (MIC = 64 μg/mL) and none against Staphylococcus aureus ATCC25923 and Escherichia coli ATCC25922, whereas the square-planar complex 13 displayed moderate activity only on Klebsiella pneumoniae 22 (MIC = 64 μg/mL). Graphical abstract
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36

Isa, Abubakar Imam, and Muhammad Bukar. "Effect of Flipped Classroom Approach on Chemistry Students’ Academic Achievement and Retention in Colleges of Education, Yobe State, Nigeria." Journal of Institute of Africa Higher Education Research and Innovation (IAHERI) 1, no. 001 (December 14, 2023). http://dx.doi.org/10.59479/jiaheri.v1i001.16.

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This study investigated the effects of flipped classroom approach on Chemistry students’ academic achievement and retention in colleges of education, Yobe State Nigeria. Le Vygotsky’s theory provided the theoritical framework for the study. Two research questions and two hypotheses were formulated to guide the study. A pretest-posttest and postposttest control group quasi-experimental research design was employed in the study. The population of the study comprised of 524 NCE II Chemisty students from two colleges of education in Yobe State. Purposive and simple random sampling techniques were used to select 106 NCE II chemistry students. The experimental group (N=44) were taught redox concepts using flipped classroom approach while the control group (N=62) were taught the same redox concepts using lecture method of teaching. Redox Concept Achievement Test (RECAT) was the instrument used for data collection which was validated and tested for reliability. Mean and Standard Deviation were used to answer the research questions and the hypotheses were tested using independent sample T-test at 0.05 level of significance using SPSS software. The findings of the study revealed that the students taught redox concepts using flipped classroom approach have significantly higher academic achievement and retention scores than those who were taught using lecture method of teaching. Based on the findings, it was recommended among others that Chemistry lecturers/teachers should adopt the use of flipped classroom approach because it is a student-centered learning strategy that improves students’ academic performance.
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37

Labied, Radia, Maâmar Ouraghi, Souad Hazam, Fouzia Touahra, and Djahida Lerari. "Effect of Porogen Agent on Bio-Based Membranes Filtration Performances: Experimental and Theoritical Study." Journal of Molecular Structure, August 2022, 133863. http://dx.doi.org/10.1016/j.molstruc.2022.133863.

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38

"Nft As New Financial And Digital Security: A Theoritical Perspective." Elementary Education Online 20, no. 02 (June 1, 2021). http://dx.doi.org/10.17051/ilkonline.2021.02.281.

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39

Zulkarnain, Zulkarnain. "Telaah Kritis Teologi Islam." Al-Hikmah: Jurnal Theosofi dan Peradaban Islam 4, no. 1 (June 27, 2022). http://dx.doi.org/10.51900/alhikmah.v4i1.11975.

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<p>An important question in this paper is how is paradigm construction of critical theological thought. To understand its construction, this paper shows paradigm shifting of thought of Islamic theology since classic era to contemporary. The shifting is since Khawarij growth that discuss about big sin, unbeliever, believer, heaven, and hell. Now, theological thought had grown and entered in various scientific paradigm. These themes are very variational too, even new thing that is nothing before. Critical theological thoughts belong to paradigms or new world views that is important for contemporary era. Critical theological thought in Indonesia had been stated by critical intelectuals such as Abdurrahman Wahid, Muslim Abdurrahman, Masdar F. Mas’udi, and Kuntowijoyo. Paradigm of critical Islamic theology is an emancipatory thought on modern culture and society, for example critique of economics, politics, and structure. This thought starts from reaction of unjust social system. This thought starts from point of suffering in praxis. Its objective is to build social structure that freed human being from every oppression. Critical theological thought did not separate theory and practice, knowledge and action, theoritical rationality and practical rationality. This thought reflects critically something practice in historical sosial life.<em></em></p>
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40

Khadom, Anees A., Mustafa M. Kadhim, Rana A. Anaee, Hameed B. Mahood, Mustafa S. Mahdi, and Abbas W. Salman. "Theoritical evaluation of Citrus Aurantium leaf extract as green inhibitor for chemical and biological corrosion of mild steel in acidic solution: Statistical, molecular dynamics, docking, and quantum mechanics study." Journal of Molecular Liquids, July 2021, 116978. http://dx.doi.org/10.1016/j.molliq.2021.116978.

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