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المصدر: Chemphyschem : a European journal of chemical physics and physical chemistry.
مصطلحات موضوعية: Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics
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المؤلفون: Darío Jorge Roberto Duarte, Matias Orlando Miranda
المصدر: ChemistrySelect. 6:680-684
مصطلحات موضوعية: Bond theory, Materials science, Chemical physics, Bond, Halogen, General Chemistry, Channel (broadcasting)
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المساهمون: Ministerio de Ciencia, Innovación y Universidades (España), Comunidad de Madrid, Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina)
المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Anions, Anion-anion interaction, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Polarizable continuum model, chemistry.chemical_compound, Molecular recognition, Physical and Theoretical Chemistry, Physics::Chemical Physics, Hydrogen bond, Aspartic Acid, Aqueous solution, Intermolecular force, Atoms in molecules, Hydrogen Bonding, 021001 nanoscience & nanotechnology, Atomic and Molecular Physics, and Optics, Covalence degree, 0104 chemical sciences, Density functional calculations, Monomer, chemistry, QTAIM, Covalent bond, Chemical physics, Quantum Theory, 0210 nano-technology, Dimerization
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المؤلفون: Darío Jorge Roberto Duarte, Joel F. Liebman, Margarida S. Miranda, Joaquim C.G. Esteves da Silva
المصدر: Structural Chemistry. 27:1743-1751
مصطلحات موضوعية: Molecular orbital energy, 010304 chemical physics, Atoms in molecules, Protonation, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, Oxaziridine, 0104 chemical sciences, chemistry.chemical_compound, Dioxirane, chemistry, Computational chemistry, Covalent bond, 0103 physical sciences, Carbon dioxide, Physical and Theoretical Chemistry, Natural bond orbital
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المؤلفون: Roberto de Matos, Cleber Antonio Lindino, Darío Jorge Roberto Duarte, María Fernanda Zalazar, Matheus Borghezan Alberton, Daniela Langaro Savaris
المصدر: Brazilian Journal of Analytical Chemistry. 6
مصطلحات موضوعية: Chromatography, Chemistry, medicine, Methyltestosterone, Analytical Chemistry, medicine.drug
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مصطلحات موضوعية: Físico-Química, Ciencia de los Polímeros, Electroquímica, General Physics and Astronomy, 010402 general chemistry, 01 natural sciences, Measure (mathematics), Molecular physics, Hydrogen halide, symbols.namesake, chemistry.chemical_compound, Pauli exclusion principle, 0103 physical sciences, Physical and Theoretical Chemistry, Polarization (electrochemistry), ENERGY DECOMPOSITION ANALYSIS, Physics, Halogen bond, LEWIS ACID-BASE INTERACTIONS, 010304 chemical physics, Ciencias Químicas, σ-HOLE CONCEPT, Electrostatics, Diatomic molecule, 0104 chemical sciences, chemistry, symbols, HALOGEN BOND, Dispersion (chemistry), CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المؤلفون: Darío Jorge Roberto Duarte, Joaquim C.G. Esteves da Silva, Joel F. Liebman, Margarida S. Miranda
المصدر: Structural Chemistry. 27:663-670
مصطلحات موضوعية: 010405 organic chemistry, Chemistry, Electronic charge density, 010402 general chemistry, Condensed Matter Physics, Ring (chemistry), 01 natural sciences, 0104 chemical sciences, Characterization (materials science), chemistry.chemical_compound, Chemical bond, Computational chemistry, Intramolecular force, Cyclopropanone, Molecule, Physical and Theoretical Chemistry
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المصدر: Journal of Chemical Thermodynamics, 2016, vol. 97, p. 261-263.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNEمصطلحات موضوعية: chemistry.chemical_classification, Standard enthalpy of reaction, Pyrazine, Enthalpy of formation, Carboxylic acid, 02 engineering and technology, Enthalpy of vaporization, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Atomic and Molecular Physics, and Optics, Standard enthalpy of formation, 0104 chemical sciences, Enthalpy change of solution, Enthalpy of atomization, chemistry.chemical_compound, chemistry, Enthalpy of sublimation, Physical chemistry, General Materials Science, Physical and Theoretical Chemistry, 0210 nano-technology
وصف الملف: application/pdf
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المؤلفون: Gladis Laura Sosa, Darío Jorge Roberto Duarte, Gabriel Jesús Buralli, Nelida Maria Peruchena
مصطلحات موضوعية: Halogen bond, 010405 organic chemistry, Chemistry, Otras Ciencias Químicas, Atoms in molecules, Hypervalent molecule, Ciencias Químicas, HOLE-LUMP CONCEPT, 010402 general chemistry, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, Lewis structure, symbols.namesake, QTAIM, Computational chemistry, Halogen, symbols, Molecule, Lewis acids and bases, Physical and Theoretical Chemistry, HALOGEN BOND, Lone pair, LAPLACIAN, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المؤلفون: Gabriel Jesús Buralli, Andre Nicolai Petelski, Gladis L. Sosa, Nelida Maria Peruchena, Darío Jorge Roberto Duarte
المصدر: Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
Molecules, Vol 22, Iss 11, p 2034 (2017)
Molecules, 2017, vol. 22, no. 11, p. 1-14.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNE
Molecules; Volume 22; Issue 11; Pages: 2034
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICETمصطلحات موضوعية: Models, Molecular, halogen bond, covalence, multiple bonds, QTAIM, IQA scheme, Molecular Conformation, Pharmaceutical Science, Ionic bonding, 010402 general chemistry, 01 natural sciences, Electric charge, Article, Analytical Chemistry, purl.org/becyt/ford/1 [https], lcsh:QD241-441, Delocalized electron, Halogens, lcsh:Organic chemistry, Computational chemistry, Halogen bond, 0103 physical sciences, Drug Discovery, purl.org/becyt/ford/1.4 [https], Physical and Theoretical Chemistry, 010304 chemical physics, Chemistry, Otras Ciencias Químicas, Organic Chemistry, Intermolecular force, Atoms in molecules, Ciencias Químicas, 0104 chemical sciences, Crystallography, Kinetics, Covalence, Models, Chemical, Chemistry (miscellaneous), Covalent bond, Halogen, Molecular Medicine, Multiple bonds, CIENCIAS NATURALES Y EXACTAS, Algorithms
وصف الملف: application/pdf
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المساهمون: Ministerio de Economía, Industria y Competitividad (España), Comunidad de Madrid
المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instname
Chemphyschem, 2017, vol. 18, no. 33, p. 3498-3503.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNEمصطلحات موضوعية: AB INITIO CALCULATIONS, Noncovalent interactions, SELENIUM, LEWIS ACIDS, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Medicinal chemistry, Lewis structure, Selenium, symbols.namesake, Computational chemistry, 0103 physical sciences, Lewis acids and bases, Physical and Theoretical Chemistry, LEWIS BASES, 010304 chemical physics, Chemistry, Otras Ciencias Químicas, Ciencias Químicas, Atomic and Molecular Physics, and Optics, 0104 chemical sciences, symbols, Lewis acids, Ab initio calculations, Lewis bases, NONCOVALENT INTERACTIONS, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المصدر: Structural Chemistry. 26:565-571
مصطلحات موضوعية: Crystallography, Depletion region, Chemistry, Computational chemistry, Nitrene, Atom, Charge density, Lewis acids and bases, Electronic structure, Electron, Physical and Theoretical Chemistry, Condensed Matter Physics, Lone pair
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المؤلفون: Luís Pinto da Silva, Margarida S. Miranda, Darío Jorge Roberto Duarte, Joaquim C.G. Esteves da Silva, Paulo J.O. Ferreira
المصدر: Computational and Theoretical Chemistry. 1038:6-16
مصطلحات موضوعية: Dibenzoylmethane, Chemical shift, Aromaticity, Resonance-assisted hydrogen bond, Condensed Matter Physics, Biochemistry, Enol, Tautomer, Standard enthalpy of formation, chemistry.chemical_compound, chemistry, Computational chemistry, Intramolecular force, Physical and Theoretical Chemistry
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المؤلفون: Paulo J.O. Ferreira, Darío Jorge Roberto Duarte, Margarida S. Miranda, Luís Pinto da Silva, Joaquim C.G. Esteves da Silva
المصدر: The Journal of Physical Chemistry A. 118:1511-1518
مصطلحات موضوعية: Ultraviolet Rays, Photochemistry, medicine.disease_cause, chemistry.chemical_compound, Chalcones, Ultraviolet visible spectroscopy, Isomerism, phototautomerism, Alkanes, medicine, UVA filters, Singlet state, Physical and Theoretical Chemistry, Photodegradation, excited states, Propiophenones, Photolysis, Molecular Structure, 4-tert-butyl-4`-methoxydibenzoylmethane, Spectrum Analysis, Ciencias Químicas, Enol, Tautomer, Química Orgánica, Intersystem crossing, chemistry, Excited state, Quantum Theory, Thermodynamics, Sunscreening Agents, CIENCIAS NATURALES Y EXACTAS, Ultraviolet
وصف الملف: application/pdf
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المؤلفون: Silvana Carina Pamies, Andre Nicolai Petelski, Darío Jorge Roberto Duarte, Nelida Maria Peruchena, Gladis Laura Sosa
مصطلحات موضوعية: Halogen bond, MOLECULAR BUILDING BLOCKS, 010405 organic chemistry, Hydrogen bond, Chemistry, Otras Ciencias Químicas, Atoms in molecules, Inorganic chemistry, Intermolecular force, HYDROGEN BOND, Ciencias Químicas, Aromaticity, CYANURIC ACID, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Crystallography, chemistry.chemical_compound, SUPRAMOLECULAR, Density functional theory, Physical and Theoretical Chemistry, HALOGEN BOND, Cyanuric acid, CIENCIAS NATURALES Y EXACTAS, Natural bond orbital
وصف الملف: application/pdf
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المصدر: Journal of Molecular Modeling. 19:2035-2041
مصطلحات موضوعية: Halogen bond, CHARGE DENSITY, Chemistry, Otras Ciencias Químicas, Organic Chemistry, Binding energy, Intermolecular force, Atoms in molecules, Ciencias Químicas, Charge density, Topology, Catalysis, Computer Science Applications, Inorganic Chemistry, Computational Theory and Mathematics, Atomic orbital, AIM, Molecule, Lewis acids and bases, HALOGEN BOND, Physical and Theoretical Chemistry, LAPLACIAN, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المصدر: Computational and Theoretical Chemistry. 998:164-172
مصطلحات موضوعية: Electron density, Halogen bond, Chemistry, Charge density, Condensed Matter Physics, Biochemistry, Electric charge, Dipole, Atom, Quadrupole, Physics::Atomic and Molecular Clusters, Physics::Atomic Physics, Lewis acids and bases, Physical and Theoretical Chemistry, Atomic physics
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المصدر: Journal of Molecular Modeling. 16:737-748
مصطلحات موضوعية: Models, Molecular, Static Electricity, Electrons, Topology, Catalysis, Inorganic Chemistry, Halogens, Physics::Atomic and Molecular Clusters, Molecule, Physics::Atomic Physics, Physics::Chemical Physics, Physical and Theoretical Chemistry, Bond order potential, Binding Sites, Halogen bond, Chemistry, Hydrogen bond, Organic Chemistry, Atoms in molecules, Intermolecular force, Benzene, Hydrogen Bonding, Bond order, Computer Science Applications, Computational Theory and Mathematics, Chemical bond
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المساهمون: Ministerio de Economía y Competitividad (España), Comunidad de Madrid
المصدر: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 10, p. 7300-7309.
Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Universidad Nacional del Nordeste
instacron:UNNE
Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: General Physics and Astronomy, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Polarizability, Halogen bond, Physical and Theoretical Chemistry, Lone pair, Qtaim, Electron pair, Chemistry, Otras Ciencias Químicas, Atoms in molecules, Ciencias Químicas, MEP, 021001 nanoscience & nanotechnology, Electrostatics, 0104 chemical sciences, Molecular geometry, Chemical physics, Atomic physics, Laplacian, 0210 nano-technology, Valence electron, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf
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المصدر: Digital.CSIC. Repositorio Institucional del CSIC
instnameمصطلحات موضوعية: Molecular interactions, Chemistry, Static Electricity, Ciencias Químicas, Química Inorgánica y Nuclear, Crystallography, Halogens, LMOEDA, Halogen, Quantum Theory, Physical and Theoretical Chemistry, Charge density, Laplacian, CIENCIAS NATURALES Y EXACTAS
وصف الملف: application/pdf