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1-10 of 33 results for natural bond orbital analysis

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Select article: Atmospheric reactions of glyoxal with NO 2 and NH 2 radicals: Hydrogen abstraction mechanism and natural bond orbital analysis

Free access

Research article

First published 2019-5

Atmospheric reactions of glyoxal with NO 2 and NH 2 radicals: Hydrogen abstraction mechanism and natural bond orbital analysis

Homeira Saghafi, Morteza Vahedpour

Progress in Reaction Kinetics and Mechanism

Select article: Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Open access

Research article

First published 2021-1

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

Select article: Theoretical Study and Nbo Analysis of the Kinetics and Mechanism of the Gas Phase Elimination Reactions of 2-Chloroethylsilane and Derivatives

Free access

Research article

First published 2012-2

Theoretical Study and Nbo Analysis of the Kinetics and Mechanism of the Gas Phase Elimination Reactions of 2-Chloroethylsilane and Derivatives

Abolfazl Shiroudi, Ehsan Zahedi

Progress in Reaction Kinetics and Mechanism

Select article: Effects of Solvent and Side-Chain Length on the Cycloaddition of Cyclopentadiene to N -alkylmaleimides: A Dft Study

Free access

Research article

First published 2017-2

Effects of Solvent and Side-Chain Length on the Cycloaddition of Cyclopentadiene to N -alkylmaleimides: A Dft Study

Javad Karimi

Progress in Reaction Kinetics and Mechanism

Select article: Reaction Mechanisms and Kinetics of the O 2 Addition Pathways to the Main Thiophene-OH Adduct: A Theoretical Study

Free access

Research article

First published 2016-11

Reaction Mechanisms and Kinetics of the O 2 Addition Pathways to the Main Thiophene-OH Adduct: A Theoretical Study

Abolfazl Shiroudi, Michael S. Deleuze

Progress in Reaction Kinetics and Mechanism

Select article: NBO-Analysis of Peri-dihydroxy-9,10-anthraquinones and their Deprotonated Forms

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Research article

First published 2004-11

NBO-Analysis of Peri-dihydroxy-9,10-anthraquinones and their Deprotonated Forms

Grigoriy A. Sereda

Journal of Chemical Research

Select article: Theoritical ab initio study of Internal Rotation Barriers,Structures Stabilities and Population of Formamide †

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Other

First published 2002-8

Theoritical ab initio study of Internal Rotation Barriers,Structures Stabilities and Population of Formamide †

Majid Monajjemi, Halleh H. Haeri, Malihe T. Azad

Journal of Chemical Research

Select article: DFT Investigation of the Kinetics and Mechanism of the Thermal Decomposition of Oxalic Acid

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Research article

First published 2017-2

DFT Investigation of the Kinetics and Mechanism of the Thermal Decomposition of Oxalic Acid

Mohammad Khavani, Mohammad Izadyar, Azam Jamsaz

Progress in Reaction Kinetics and Mechanism

Select article: NBO analysis of the torquoselectivity of the electrocyclic reactions of mono-substituted cyclobutenes

Retricted access

Research article

First published 2016-5

NBO analysis of the torquoselectivity of the electrocyclic reactions of mono-substituted cyclobutenes

Amar Saal, Lynda Merzoud

Journal of Computational Methods in Sciences and Engineering

Select article: Electronic structure,reactivity,and Hirshfeld surface analysis of carvone

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Research article

First published 2019-9

Electronic structure,reactivity,and Hirshfeld surface analysis of carvone

Rumyana Yankova, Milen Dimov, Krasimira Dobreva [...]

Journal of Chemical Research

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