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Research article

First published 2012-5

A Density Functional Theory Study of Cyclization of Citronellal

Mohammad Reza Zardoost, Mohammad Reza Gholami, M. Irani [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2011-11

Photosensitization Mechanisms of Triplet Excited State β-Lapachone. A Density Functional Theory Study

Liang Shen

Natural Product Communications

Open access

Research article

First published 2021

A density functional theory study on the mechanism of the allylpalladium-catalyzed dehydrogenation of aldehydes and cyclic ketones

Anan Haj Ichia Arisha

Progress in Reaction Kinetics and Mechanism

Open access

Research article

First published 2012-1

A Density Functional Theory Study of Raman Modes of Hydrogenated Cadmium Sulphide Nanoparticles

Abdul Majid, Raees Ahmad, Azeem Nabi [...]

Nanomaterials and Nanotechnology

Open access

Research article

First published 2021-5

Molecular docking and density functional theory studies on creatine,guanidinoacetic acid,and their phosphorylated analogues binding to muscle creatine kinase

M Vraneš, S Ostojić, Č Podlipnik [...]

Journal of Chemical Research

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Research article

First published 1999-8

Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-,Six-,Seven- and Eight-hydrogen Coordinated Carbon Cations †

Branko S. Jursic

Journal of Chemical Research

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Research article

First published 2014-9

1,3-Dipolar Cycloaddition Reactions between Ethyl Diazoacetate and Substituted Alkynes: A Density Functional Theory Study

Javad Tajabadi, Mehdi Bakavoli, Mostafa Gholizadeh [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2017-12

Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations

Jianguo Liu, Zhentao An, Qian Zhang [...]

Progress in Reaction Kinetics and Mechanism

Retricted access

Research article

First published 2025-01

Density Functional Theory Study of Adsorption Mechanism of Sulfate Contaminant on Red Mud Surfaces

Mehdi Irannajad, Shima Rahimi

Environmental Engineering Science

Retricted access

Research article

First published 2002-8

Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems

Andrea Bottoni, Fernando Bernardi, Gian Pietro Miscione

Journal of Computational Methods in Sciences and Engineering

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