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Articles (7)

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1-7 of 7 results for polarisable continuum model

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Select article: Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

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Research article

First published 2003-5

Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

Mohsen Shabani, Majid Monajjemi, Hossein Aghai

Journal of Chemical Research

Select article: Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

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Research article

First published 2021-05-10

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

Zohreh Khanjari, Bita Mohtat, Reza Ghiasi [...]

Main Group Chemistry

Select article: Quantum mechanical investigation on the hydroxycarbonylation of styrene using a palladium complex catalyst

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Research article

First published 2016-9

Quantum mechanical investigation on the hydroxycarbonylation of styrene using a palladium complex catalyst

Morteza Elahi, S. Ali Beyramabadi, Ali Morsali

Progress in Reaction Kinetics and Mechanism

Select article: Mechanism of covalent adsorption of benzenesulfonamide onto COOH– and COCl– functionalised carbon nanotubes

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Research article

First published 2016-3

Mechanism of covalent adsorption of benzenesulfonamide onto COOH– and COCl– functionalised carbon nanotubes

N. Darzi, A. Morsali, S. A. Beyramabadi

Progress in Reaction Kinetics and Mechanism

Select article: Theoretical Study on the Mechanism of Covalent Bonding of Dapsone onto Functionalised Carbon Nanotubes: Effects of Coupling Agent

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Research article

First published 2016-11

Theoretical Study on the Mechanism of Covalent Bonding of Dapsone onto Functionalised Carbon Nanotubes: Effects of Coupling Agent

H. Chegini, A. Morsali, M.R. Bozorgmehr [...]

Progress in Reaction Kinetics and Mechanism

Select article: Mechanism of the Water-Catalysed Addition between Melamine and Formaldehyde: A Theoretical Investigation

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Research article

First published 2014-6

Mechanism of the Water-Catalysed Addition between Melamine and Formaldehyde: A Theoretical Investigation

Taohong Li, Xiaoguang Xie, Guanben Du

Progress in Reaction Kinetics and Mechanism

Select article: Quantum mechanical study on the different fluxional mechanisms in a [Pd(η 2 -olefin) complex

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Research article

First published 2016-3

Quantum mechanical study on the different fluxional mechanisms in a [Pd(η 2 -olefin) complex

N. Darzi, A. Morsali, S.A. Beyramabadi

Progress in Reaction Kinetics and Mechanism

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