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Journal articles on the topic 'Theoritical chemistry'

Author: Grafiati

Published: 21 December 2024

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1

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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2

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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3

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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4

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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6

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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7

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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8

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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9

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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10

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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11

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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12

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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13

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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14

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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15

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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16

Vicente e Lopes, Juliane, and Fani Averbuh Tesseler. "Da literatura ao audiovisual: as práticas do fandom de Once upon a time na cultura da convergência." Revista Eletrônica Científica da UERGS 7, no. 3 (December 29, 2021): 303–9. http://dx.doi.org/10.21674/2448-0479.73.303-309.

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Resumo Este artigo objetiva investigar as práticas de fãs brasileiros do seriado norte-americano Once upon a time ao analisar os posicionamentos destes em favor do cancelamento da série por meio da hashtag #cancelouat e a continuidade de produção de fãs através da ficção nas plataformas de fanfic Spirit fanfiction e wattpad. Procura-se considerar, no universo de fãs, o ambiente virtual como um espaço de produção, colaboração e criação. Busca, com a observação dos ambientes virtuais, investigar como as práticas de participação se relacionam com as tecnologias do imaginário aqui exemplificadas pela Literatura e o campo Audiovisual. Tem como arcabouço teórico os estudos culturais com base na bibliografia de Canclini (1997) e os estudos de recepção de Jacks e Toaldo (2017), discutindo a cultura da convergência de Jenkins, (2009). Assim, tal estudo parte da percepção das práticas enquanto processo de resistências, compartilhamento e produção de conteúdos e objetos de mídia, considerando o estudo de culturas de fãs um esforço interdisciplinar que tem como conclusão primária as práticas do fandom cada vez mais pautadas no ambiente digital e ressignificadas pela participação dos sujeitos na constituição das narrativas. Palavras-chave: Once upon a time; estudos de recepção; estudos culturais; fandom; cultura da convergência. Abstract This article aims to investigate the north american series Once upon a time brazilian fans practices from a case study, up to analise their positions about the serie cancellation through a hashtag #cancelouat and the continuity of the fans production through out fiction at the Spirit Fanfiction e Wattpad platforms.. It searches to consider the virtual environment at the fans universe as a production, colaboration and creation space. It aimed to investigate how the participation practices are related to imaginary tecnologies samples here as Literature and Audio visual field. This work has as a theoritic framework the cultural studies based on Canclini´s (1997) bibliography and the reception studies from Jackins and Toaldo (2017), discussing the Jenkins convergency culture (2009). So, the study comes from the practices perceptions while a resistance, sharing and contents production and objects process from mídia, considering the fans cultural studies a interdisciplinar effort which has as a primary conclusion the fandon practices more and more done at a digital environment and re-meaningly itself through the people participation at the narratives constitution. Key words: Once upon a Time; reception studies; cultural studies; fandom; convergency culture; Resumen Este artículo tiene como objetivo investigar las prácticas de los fans brasileños de la serie norteamericana Once upon a time a partir de un caso de estudio, hasta analizar sus posiciones sobre la cancelación de la serie a través de hashtag #cancelouat y sobre la continuidad de la producción de a través de la ficción en el Spirit Fanfiction y plataformas Wattpad. Busca considerar el entorno virtual del universo de fans como un espacio de producción, colaboración y creación. Tuvo como objetivo investigar cómo las prácticas de participación se relacionan con muestras de tecnologías imaginarias como el campo de la literatura y el audiovisual. Este trabajo tiene como marco teórico los estudios culturales basados en la bibliografía de Canclini (1997) y los estudios de recepción de Jackins y Toaldo (2017), discutiendo la cultura de la convergencia de Jenkins (2009). Así, el estudio parte de las percepciones de las prácticas mientras un proceso de resistencia, intercambio y producción de contenidos y objetos de mídia, considerando a los aficionados de los estudios culturales como un esfuerzo interdisciplinar que tiene como conclusión primaria las prácticas fandon cada vez más realizadas en un entorno digital y re -en sentido propio a través de la participación del pueblo en la constitución de las narrativas. Palabras clave: Éra se una vez; estudios de acogida; estudios culturales; fandom; cultura de convergencia.

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17

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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18

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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19

"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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20

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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21

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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