Search Results - "electronic structure"

Theoretical investigation of the quasi-ring C-H...π interactions / Lee Sin Ang ... [et al.] by Ang, Lee Sin, Ab Ghani, Zaidi, Yaakob, Mohd Hafiz, Mohamed Ibrahim, Mohamed Ismail

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In Vivo Anti-Leukemia, Quantum Chemical Calculations and ADMET Investigations of Some Quaternary and Isothiouronium Surfactants by Ahmed A. El-Henawy, Manal M. Khowdiary, Abdelfattah B. Badawi, Hussein M. Soliman

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High Performance Parallel Computing

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THERMODYNAMIC PARAMETERS OF LEAD SULFIDE CRYSTALS IN THE CUBIC PHASE by T. O. Parashchuk, A. V. Zagorodnyuk, L. І. Nykyruy, B. P. Volochanska, Т. М. Mazur

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From the Discovery of Targets to Delivery Systems: How to Decipher and Improve the Metallodrugs' Actions at a Molecular Level by Ilaria Iacobucci, Sara La Manna, Irene Cipollone, Vittoria Monaco, Luisa Canè, Flora Cozzolino

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Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential by Norma Flores-Holguín, Joan S. Salas-Leiva, Daniel Glossman-Mitnik

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Asymmetric Phenyl Substitution: An Effective Strategy to Enhance the Photosensitizing Potential of Curcuminoids by Guglielmo Vesco, Martino Brambati, Luca Scapinello, Andrea Penoni, Massimo Mella, Màr Masson, Vivek Gaware, Angelo Maspero, Luca Nardo

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Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin by Daniel R. Ramos, Paul G. Furtmüller, Christian Obinger, Ángeles Peña-Gallego, Ignacio Pérez-Juste, J. Arturo Santaballa

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Chemistry by Flowers, Paul, Theopold, Klaus, Langley, Richard

Table of Contents: “…Thermochemistry -- 6. Electronic Structure and Periodic Properties of Elements -- 7. …”
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Chemical fundamentals of the action of radicals in the body / Fundamentos químicos da ação dos radicais no organismo by Amanda Lima Cunha, Karlliane Silva Moura, James Cleudson Barbosa, Aldenir Feitosa dos Santos

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Computational design and molecular modeling of morphine derivatives for preferential binding in inflamed tissue by Makena Augenstein, Nayiri Alexander, Matthew Gartner

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Chemistry Atoms First by Flowers, Paul, Neth, Edward J., Robinson, William R.

Table of Contents: “…Chapter 1: Essential Ideas -- Chapter 2: Atoms, Molecules, and Ions -- Chapter 3: Electronic Structure and Periodic Properties of Elements -- Chapter 4: Chemical Bonding and Molecular Geometry -- Chapter 5: Advanced Theories of Bonding -- Chapter 6: Composition of Substances and Solutions -- Chapter 7: Stoichiometry of Chemical Reactions -- Chapter 8: Gases -- Chapter 9: Thermochemistry -- Chapter 10: Liquids and Solids -- Chapter 11: Solutions and Colloids -- Chapter 12: Thermodynamics -- Chapter 13: Fundamental Equilibrium Concepts -- Chapter 14: Acid-Base Equilibria -- Chapter 15: Equilibria of Other Reaction Classes -- Chapter 16: Electrochemistry -- Chapter 17: Kinetics -- Chapter 18: Representative Metals, Metalloids, and Nonmetals -- Chapter 19: Transition Metals and Coordination Chemistry -- Chapter 20: Nuclear Chemistry -- Chapter 21: Organic Chemistry -- The Periodic Table -- Essential Mathematics -- Units and Conversion Factors -- Fundamental Physical Constants -- Water Properties -- Composition of Commercial Acids and Bases -- Standard Thermodynamic Properties for Selected Substances -- Ionization Constants of Weak Acids -- Ionization Constants of Weak Bases -- Solubility Products -- Formation Constants for Complex Ions -- Standard Electrode (Half-Cell) Potentials -- Half-Lives for Several Radioactive Isotopes -- Chapter 22: Answer Key…”
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DFT Calculations, Pro-Apoptotic Effects, and Anti-Infective Investigations of Alkaloids Isolated from the Stem Bark Extract of <i>Enantia chlorantha</i> by Vincent O. Imieje, Ahmed A. Zaki, Mansour A. E. Bashar, Islam Rady, Mohamed A. M. El-Tabakh, Mohamed A. E. Abd El-Aziz, Eman. S. Abou-Amra, Shahd Yasser, Ibraheem M. M. Gobaara, Mohammed A. S. Abourehab, Reham M. Samra, Hussein A. El-Naggar, Abiodun Falodun

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High throughput virtual screening and validation of Plant-Based EGFR L858R kinase inhibitors against Non-Small cell lung Cancer: An integrated approach Utilizing GC-MS, network Pha... by Kun Gao, Zujian Chen, Na Zhang, Pu Jiang

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Amino acids interacting with defected carbon nanotubes: ab initio calculations by M. Darvish Ganji

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Theoretical exploration on structures, bonding aspects and molecular docking of α-aminophosphonate ligated copper complexes against SARS-CoV-2 proteases by Oval Yadav, Manjeet Kumar, Himanshi Mittal, Kiran Yadav, Veronique Seidel, Azaj Ansari

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Missed opportunity for tuberculosis screening among patients presenting at two health centres in Manafwa district, Uganda by Titus Wamulima, John P.M. Masaba, David Musoke, David Mukunya, Joseph K.B. Matovu

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Assessing the knowledge and practices of primary healthcare workers on malaria diagnosis and related challenges in view of COVID-19 outbreak in a Nigerian Southwestern metropolis by Esther Oluwayemisi Ayandipo, Deborah Babatunde, Oladipo Afolayan, Olabisi Kalejaye, Taiwo Obembe

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Assessing the knowledge and practices of primary healthcare workers on malaria diagnosis and related challenges in view of COVID-19 outbreak in a Nigerian Southwestern metropolis. by Esther Oluwayemisi Ayandipo, Deborah Babatunde, Oladipo Afolayan, Olabisi Kalejaye, Taiwo Obembe

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Synthesis of tetrazole hybridized with thiazole, thiophene or thiadiazole derivatives, molecular modelling and antimicrobial activity by Matokah M. Abualnaja, Adel I. Alalawy, Omar M. Alatawi, Ali H. Alessa, Ahmad Fawzi Qarah, Alaa M. Alqahtani, Majid A. Bamaga, Nashwa M. El-Metwaly

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