Relevant bibliographies by topics / Theoritical chemistry

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Theoritical chemistry'

Author: Grafiati
Published: 21 December 2024

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Journal articles on the topic "Theoritical chemistry"

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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 compone
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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 SnO<sub>2</sub> : Sb thin films that show resistivity as low as 4.7 × 10<sup>−4</sup> Ω cm and a corresponding sheet resistance of 9 Ω sq<sup>−1</sup>. Theoritical insight into the defect chemistry is provided by ab initio hybrid density functional theory.
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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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Langhorne, Samuel. "Theoritical Uses of Pramipexole dihydrochloride in Parkinson's Resistance Depression." Psychology and Mental Health Care 1, no. 2 (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
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Peng-Cheng, Yang, Ye Xue-Qi, Ji Ming-Juan, et al. "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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Allouche, A. R., and M. Aubert-Frècon. "Theoritical study of low-lying electronic states of the CaLi molecule." Chemical Physics Letters 222, no. 5 (1994): 524–28. http://dx.doi.org/10.1016/0009-2614(94)00371-8.

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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 (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
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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." Indo. J. Chem. Res. 7, no. 1 (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
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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 (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
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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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Dissertations / Theses on the topic "Theoritical chemistry"

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Descamps, Alexis. "Étude biochimique de la phosphoénolpyruvate carboxylase par simulations numériques." Electronic Thesis or Diss., Sorbonne université, 2024. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2024SORUS324.pdf.

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La PEP carboxylase est une enzyme impliquée dans plusieurs processus biologiques chez les plantes, tels que la maturation des graines ou les premières étapes de la capture du carbone au cours de la photosynthèse chez certaines plantes. Elle est ainsi responsable de la capture initiale du CO2 pour ¼ de la production terrestre de biomasse. Dans cette thèse nous avons étudié le mécanisme biochimique de l'enzyme PEP carboxylase. L'inconnue principale était la conformation fermée de la boucle II qui permet de protéger le site actif du solvant et d'enclencher la réaction chimique. Cette conformation
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Ho, Emmeline. "Vers un modèle vibronique innovant pour les hydrocarbures conjugués." Thesis, Montpellier, 2018. http://www.theses.fr/2018MONTS087/document.

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Cette thèse s'intéresse à la rationalisation du mécanisme de transfert d'excitation dans des polyphénylènes éthynylènes (PPE). Une étude statique approfondie a été réalisée en utilisant la TDDFT, permettant de confirmer la localisation des états excités de méta-PPE sur des fragments para, ainsi que la hiérarchie des interactions régissant les propriétés photochimiques des PPE. Des intersections coniques ont été identifiées, de même que les principales composantes de l'espace de branchement. Leur étude a soutenu l'hypothèse d'un transfert d'énergie par conversion interne entre états excités loc
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Book chapters on the topic "Theoritical chemistry"

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Furios-Corbin, Sylvie, and Alberte Pullman. "Theoritical Study of Potential Ion-Chanels Formed by Bundles of α-Helices. Partial Modelling of the Acetylcholine Receptor Channel." In The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Springer Netherlands, 1988. http://dx.doi.org/10.1007/978-94-009-3075-9_22.

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