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1دورية أكاديمية
المؤلفون: Richter, Wagner E.Aff1, Duarte, Leonardo J., da Silva, Arnaldo F., Bruns, Roy E.
المصدر: Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 139(3)
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المؤلفون: Dhirendra Kumar Mishra, Gopinadhanpillai Gopakumar, Tamal Banerjee, Gopal Pugazhenthi, Cherukuri Venkata Siva Brahmmananda Rao, Sivaraman Nagarajan
المصدر: The Journal of Physical Chemistry A. 125:9680-9690
مصطلحات موضوعية: Hydrogen bond, Ionic bonding, Chloride, Deep eutectic solvent, chemistry.chemical_compound, chemistry, Ionic liquid, medicine, Physical chemistry, Physical and Theoretical Chemistry, CHELPG, medicine.drug, Natural bond orbital, Choline chloride
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المؤلفون: A.A. Oliveira, Victor H. R. Nogueira, Rafael Victorio Carvalho Guido, Renata Vieira Bueno, Guilherme Eduardo de Souza, Mariana Lopes Garcia
المصدر: Drug Development Research. 83:264-284
مصطلحات موضوعية: Quantitative structure–activity relationship, biology, Chemistry, Stereochemistry, Plasmodium falciparum, Quantitative Structure-Activity Relationship, Reproducibility of Results, Benzothiophene, Thiophenes, biology.organism_classification, Affinities, 03 medical and health sciences, chemistry.chemical_compound, 0302 clinical medicine, 030220 oncology & carcinogenesis, Drug Discovery, Humans, N-myristoyltransferase, Available drugs, Selectivity, Acyltransferases, 030217 neurology & neurosurgery, CHELPG
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المؤلفون: Thomas A. Manz
المصدر: RSC Advances. 10:44121-44148
مصطلحات موضوعية: education.field_of_study, 010304 chemical physics, General Chemical Engineering, Atoms in molecules, Population, Charge (physics), General Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Confluence, 0103 physical sciences, Linear regression, Statistical physics, Voronoi deformation density, education, CHELPG, Basis set, Mathematics
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0fa69250c8de8009a5594ad79b6d899
https://doi.org/10.1039/d0ra06392d -
5دورية أكاديمية
المؤلفون: Gomes, Thiago C. F., Silva Jr., João Viçozo da, Vidal, Luciano N., Vazquez, Pedro A. M., Bruns, Roy E.
المصدر: Química Nova. January 2008 31(7)
مصطلحات موضوعية: ab initio and DFT electronic structure methods, CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities, molecular spectroscopy
وصف الملف: text/html
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المؤلفون: Maria Sammalkorpi, Susanna Kuitunen, Maisa Vuorte
المساهمون: Department of Chemistry and Materials Science, Neste Engineering Solutions Oy, Department of Bioproducts and Biosystems, Aalto-yliopisto, Aalto University
مصطلحات موضوعية: Steric effects, Surface Properties, Static Electricity, General Physics and Astronomy, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Partial charge, Molecular dynamics, chemistry.chemical_compound, Adsorption, Physisorption, Computational chemistry, 0103 physical sciences, Pyridine, Plant Oils, Particle Size, Physical and Theoretical Chemistry, Nitrogen Compounds, Density Functional Theory, 010304 chemical physics, Polyphenols, 0104 chemical sciences, chemistry, 13. Climate action, Bentonite, Density functional theory, CHELPG
وصف الملف: application/pdf
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d45c7fbde4f7fb9007db99d02defc542
https://aaltodoc.aalto.fi/handle/123456789/110430 -
7دورية أكاديمية
المؤلفون: Thiago C. F. Gomes, João Viçozo da Silva Jr., Luciano N. Vidal, Pedro A. M. Vazquez, Roy E. Bruns
المصدر: Química Nova, Vol 31, Iss 7, Pp 1750-1754 (2008)
مصطلحات موضوعية: ab initio and DFT electronic structure methods, CCFDF/QTAIM and CCFDF/ChelpG absolute infrared intensities, molecular spectroscopy, Chemistry, QD1-999
وصف الملف: electronic resource
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المصدر: Journal of molecular graphicsmodelling. 107
مصطلحات موضوعية: Population, 010402 general chemistry, 01 natural sciences, chemistry.chemical_compound, Computational chemistry, Materials Chemistry, Physical and Theoretical Chemistry, education, Spectroscopy, chemistry.chemical_classification, education.field_of_study, Cycloaddition Reaction, 010405 organic chemistry, Chemistry, Alkene, Regioselectivity, Acetophenones, Stereoisomerism, Computer Graphics and Computer-Aided Design, Transition state, Cycloaddition, 0104 chemical sciences, Nitrogen Oxides, CHELPG, Natural bond orbital, Acetophenone
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المؤلفون: Gomes, Thiago Costa Ferreira, 1983
المساهمون: Vazquez, Pedro Antonio Muniz, 1957, Bruns, Roy Edward, 1941, Haiduke, Roberto Luiz Andrade, Bassi, Adalberto Bono Maurizio Sacchi, Universidade Estadual de Campinas. Instituto de Química, Programa de Pós-Graduação em Química, UNIVERSIDADE ESTADUAL DE CAMPINAS
المصدر: Biblioteca Digital de Teses e Dissertações da Universidade Estadual de Campinas (UNICAMP)
Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMPمصطلحات موضوعية: Infravermelho, Intensities, Banda de transição - Intensidade, QTAIM (Teoria Quântica de Átomos em Moléculas), ChelpG, Infrared
وصف الملف: application/pdf; 65 f. : il.
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cda5b45e0f43c89bb51d3dc8ca7605e1
https://doi.org/10.47749/t/unicamp.2008.446167 -
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المؤلفون: Oksana Fizer, Maksym Fizer
المصدر: Journal of molecular modeling. 27(7)
مصطلحات موضوعية: 010304 chemical physics, Chemistry, Organic Chemistry, Cationic polymerization, Charge density, Thermodynamics, Cetylpyridinium, Charge (physics), 010402 general chemistry, 01 natural sciences, Catalysis, 0104 chemical sciences, Computer Science Applications, Inorganic Chemistry, Partial charge, chemistry.chemical_compound, Computational Theory and Mathematics, 0103 physical sciences, Redistribution (chemistry), Pyridinium, Physical and Theoretical Chemistry, CHELPG
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