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  • 1-10 of  4,505 نتائج ل ""Computational chemistry""

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Subject : 01 natural sciences فلترة بواسطة : موضوع
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A reaction density functional theory study of solvent effect in the nucleophilic addition reactions in aqueous solution

Subjects: Nucleophilic addition; Aqueous solution; Molecular model

  • Source: Green Energy & Environment. 7:782-791

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Rethinking Borole Cycloaddition Reactivity

Subjects: Pericyclic reaction; Substituent; 010402 general chemistry

  • Source: Chemistry (Weinheim an Der Bergstrasse, Germany)

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Azo‐hydrazone molecular switches: Synthesis and NMR conformational investigation

Subjects: 010402 general chemistry; DFT; 01 natural sciences

  • Source: Kurutos, A, Kamounah, F S, Dobrikov, G M, Pittelkow, M, Sauer, S P A & Hansen, P E 2021, ' Azo-hydrazone molecular switches : Synthesis and NMR conformational investigation ', Magnetic Resonance in

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Novel nonperipheral octa-3-hydroxypropylthio substituted metallo-phthalocyanines: synthesis, characterization, and investigation of their electrochemical, photochemical and computational properties

Subjects: Chemistry, Multidisciplinary; chemistry.chemical_element; Zinc

  • Source: Turkish Journal of ChemistryVolume: 45, Issue: 1 143-156

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Computational and Experimental Study of Turbo‐Organomagnesium Amide Reagents: Cubane Aggregates as Reactive Intermediates in Pummerer Coupling

Subjects: Reaction mechanism; Reactive intermediate; Grignard reaction

  • Source: Chemistry (Weinheim an Der Bergstrasse, Germany)

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Comparative study of molecular docking, structural, electronic, vibrational and hydrogen bonding interactions on 4-hydroxy benzo hydrazide (4HBH) and its newly designed derivative [(E)–N′-((1H-Pyrrol-2-YL)methylene) –4-hydroxy benzo hydrazide and its isomers (I, II and III)] (potential inhibitors) for COVID-19 protease

Subjects: education.field_of_study; 010405 organic chemistry; Hydrogen bond

  • Source: Main Group Chemistry. 20:295-315

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Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes

Subjects: 0209 industrial biotechnology; Work (thermodynamics); High energy

  • Source: Defence Technology. 17:1731-1739

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Cut-off Scale and Complex Formation in Density Functional Theory Computations of Epoxy-Amine Reactivity

Subjects: Materials science; General Chemical Engineering; 116 Chemical sciences

  • Source: ACS OmegaACS Omega, Vol 6, Iss 44, Pp 29424-29431 (2021)

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Unexpected Intramolecular Phosphite‐Mediated Amide Coupling To Yield 3,5‐Dioxo‐1‐Piperazines

Subjects: Coupling (electronics); chemistry.chemical_compound; chemistry

  • Source: ChemistrySelect. 6:9663-9668

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Heterotridentate organodiphosphines in Pt(η3–P1X1P2)(Y) derivatives-structural aspects

Subjects: Inorganic Chemistry; 010405 organic chemistry; Computational chemistry

  • Source: Reviews in Inorganic Chemistry. 42:297-306

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  • 1-10 of  4,505 نتائج ل ""Computational chemistry""