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1-7 of 7 results for polarisable continuum model

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Free accessResearch articleFirst published May, 2003

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

Restricted accessResearch articleFirst published May 10, 2021

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

Free accessResearch articleFirst published September, 2016

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

Free accessResearch articleFirst published November, 2016

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

Free accessResearch articleFirst published March, 2016

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

Free accessResearch articleFirst published June, 2014

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

Free accessResearch articleFirst published March, 2016

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

Search results

Articles (7)

Journals (0)

1-7 of 7 results for polarisable continuum model

Sort by:

Relevance

Select all

Sort by:

Relevance

Free accessResearch articleFirst published May, 2003

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

Restricted accessResearch articleFirst published May 10, 2021

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

Free accessResearch articleFirst published September, 2016

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

Free accessResearch articleFirst published November, 2016

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

Free accessResearch articleFirst published March, 2016

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

Free accessResearch articleFirst published June, 2014

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

Free accessResearch articleFirst published March, 2016

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