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Research article

First published 2020-12

Gas-phase basicity and proton affinity measurements of Alzheimer's disease drugs by the extended kinetic method and a theoretical investigation

Voleti Nagaveni, Rajendiran Karthikraj, Ramesh Kumar Chitumalla [...]

European Journal of Mass Spectrometry

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Research article

First published 2009-7

Predicting Raman Spectra Using Density Functional Theory

Steven Z. Fairchild, Charles F. Bradshaw, Wansheng Su [...]

Applied Spectroscopy

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Research article

First published 2012-7

Ab initio and DFT study of the dipole (hyper) polarizabilities of p-nitrophenylphosphine molecule

Johan Urdaneta, Yaneth Bermúdez, Ricardo Bracho [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2016-7

An Efficient Approach towards the Synthesis,Crystal Structures,DFT and Cytotoxic Activity of Highly Congested 11-Aryl-10,12-Dihydrodiindino[1,2- b ‘,2′,1′- e ]Pyridine

Abdullah M. Asiri, Hassan M. Faidallah, Abdulrahman O. Al-Youbi [...]

Journal of Chemical Research

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Research article

First published 2010-5

Ab initio and DFT study of the static dipole (hyper)polarizabilities of benzaldehyde and thio-benzaldehyde molecules in gas phase

Humberto Soscún

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2013-9

A DFT Study on the 1,3-Dipolar Cycloaddition of Benzonitrile Oxide and N -Ethylmaleimide

Mohammad Reza Zardoost, Seyyed Amir Siadati, Bahram Ghadiri Oghani

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2013-6

A DFT study on the effect of functional groups on the formation kinetics of 1,2,3-triazolo-1,4-benzoxazine via intramolecular 1,3-dipolar cycloaddition

Mohammad Reza Zardoost, Seyyed Amir Siadati

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2019-11

The synthesis and spectroscopic characterization of (+)-demethoxyaspidospermine: Density functional theory calculations of the structural,electronic,and non-linear optic and spectroscopic properties

Goncagül Serdaroğlu, Nesimi Uludağ

Journal of Chemical Research

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Research article

First published 2011-8

A Dft Study of Solvent Effects on the Cycloaddition of Norbornadiene and 3,4–Dihydroisoquinoline-N-Oxide

Seyyed Amir Siadati, Navabeh Nami, Mohammad Reza Zardoost

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2012-9

Gas Phase Pyrolysis Reaction of 1-pyrazoline: A Theoretical Kinetic Study

Mohammad Izadyar, Mohammad Harati

Progress in Reaction Kinetics and Mechanism

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