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1-10 of 21 results for quantum theory of atoms in molecules

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Select article: Quantum theory of atoms in molecules,electron localization function,and localized-orbital locator investigations on trans -(NHC)PtI 2 ( para -NC 5 H 4 X) complexes

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Research article

First published 2020-7

Quantum theory of atoms in molecules,electron localization function,and localized-orbital locator investigations on trans -(NHC)PtI 2 ( para -NC 5 H 4 X) complexes

Sarvin Hossien Saraf, Reza Ghiasi

Journal of Chemical Research

Select article: Theoretical Study of the Kinetics and Mechanism of the Thermal Decomposition of 3-Oxetanone in the Gas Phase

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Research article

First published 2017-2

Theoretical Study of the Kinetics and Mechanism of the Thermal Decomposition of 3-Oxetanone in the Gas Phase

Mohammad Khavani, Javad Karimi

Progress in Reaction Kinetics and Mechanism

Select article: Quantum mechanochemistry understanding of tribochemical reactions

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Review article

First published 2009-9

Quantum mechanochemistry understanding of tribochemical reactions

S. H. Li, V. Palekar

Tribology - Materials,Surfaces & Interfaces

Select article: Molecular interactions of indomethacin and amino acids: Computational approach

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Research article

First published 2022-07-12

Molecular interactions of indomethacin and amino acids: Computational approach

Ali Parkan, Mahmoud Mirzaei, Naser Tavakoli [...]

Main Group Chemistry

Select article: Interaction of cisplatin anticancer drug with C 20 bowl: DFT investigation

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Research article

First published 2022-04-08

Interaction of cisplatin anticancer drug with C 20 bowl: DFT investigation

Reza Ghiasi, Alireza Valizadeh

Main Group Chemistry

Select article: Quantum chemical aspects of solvent effects on the Diels–Alder reaction of 2,3-dimethyl-1,3-butadiene and diethyl azodicarboxylate

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Research article

First published 2016-9

Quantum chemical aspects of solvent effects on the Diels–Alder reaction of 2,3-dimethyl-1,3-butadiene and diethyl azodicarboxylate

Foroogh Arkan, Mohammad Izadyar

Progress in Reaction Kinetics and Mechanism

Select article: Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

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Quantum chemical studies on cocsuline using density functional theory and its docking into dihydrofolate reductase receptor

Ambrish Kumar Srivastava, Abhishek Kumar, Neeraj Misra

Main Group Chemistry

Select article: A DFT study on the kinetics and mechanism of cyclodiglycine thermal decomposition in the gas phase

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Research article

First published 2016-6

A DFT study on the kinetics and mechanism of cyclodiglycine thermal decomposition in the gas phase

Mohammad Khavani, Mohammad Izadyar, Aliyeh Mehranfar

Progress in Reaction Kinetics and Mechanism

Select article: Synthesis,spectroscopic properties,crystal structures,DFT studies,and the antibacterial and enzyme inhibitory properties of a complex of Co(II) 3,5-difluorobenzoate with 3-pyridinol

Open access

Research article

First published 2021-1

Synthesis,spectroscopic properties,crystal structures,DFT studies,and the antibacterial and enzyme inhibitory properties of a complex of Co(II) 3,5-difluorobenzoate with 3-pyridinol

Mustafa Sertçelik

Journal of Chemical Research

Select article: A Specific Gas-Phase Substitution Reaction between Enol Radical Cations and t -Butyl Nitrite

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Research article

First published 2004-12

A Specific Gas-Phase Substitution Reaction between Enol Radical Cations and t -Butyl Nitrite

Pascal Gerbaux, Pascale Wantier, Pham Nam Cam [...]

European Journal of Mass Spectrometry

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