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Research article

First published 2020-3

The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package

Xinming Qin, Honghui Shang, Lei Xu [...]

The International Journal of High Performance Computing Applications

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Research article

First published 2004-8

Density functional calculations of the frequency-dependent optical rotation: Comparison of theory and experiment for the gas phase

C. Diedrich, S. Causemann, S. Grimme

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2011-9

Assessment of long-range corrected density functionals for dipole polarizability calculations of MX (M = Y-Cd;X = F,Cl,Br,and I) molecules

Afshan Mohajeri, Mojtaba Alipour

Journal of Computational Methods in Sciences and Engineering

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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

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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

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Review article

First published 2001-10

Electronic Structure Studies of Quinones and Semiquinones: Accurate Calculation of Spin Densities and Electron Paramagnetic Resonance Parameters

Patrick J. O'Malley

Antioxidants & Redox Signaling

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Research article

First published 2026

Parameter identification and loss prediction of modified J-A dynamic hysteresis model based on chaotic genetic particle swarm optimization

Ling Xiao, Yuchen Shao, Shandong Zheng [...]

Proceedings of the Institution of Mechanical Engineers,Part C: Journal of Mechanical Engineering Science

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Research article

First published 2017-2

Electronic study of carbon nanotube (6,0) doped with transition metals: Copper,silver and gold

S. Dasilva, R. López-Planes

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2017-7

Synthesis,characterisation,optical properties and theoretical calculations of a new fluorescent heterocyclic system: 3 H -benzo[ a ]pyrazolo[3,4- j ]acridine

Hamideh Alipoor, Mehdi Pordel, Ali Morsali

Journal of Chemical Research

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Research article

First published 2015-4

Density Functional Theoretical Study on the Mechanism of Adsorption of 2-Chlorophenol from Water Using γ-Fe 2 O 3 Nanoparticles

A. Heshmati Jannat Magham, A. Morsali, Z. Es'haghi [...]

Progress in Reaction Kinetics and Mechanism

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