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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 2018-9

Fe–Co magnetic nanoclusters by density functional theory calculations

C. S. Cutrano, Ch. E. Lekka

Materials Science and Technology

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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 2007-9

Polarizabilities of intermediate sized lithium clusters from density-functional theory

Rajendra R. Zope, Tunna Baruah, Mark R. Pederson

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2022-07-12

Investigating fullerene-oxide nanostructure as an adsorbent of ammonia: Complexation efficiency by density functional theory

Mohammad Javed Ansari, Gunawan Widjaja, Wanich Suksatan [...]

Main Group Chemistry

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

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Research article

First published 2018-10

A Density Functional Theory Study of NH 3 and NO Adsorption on the β-MnO 2 (110) Surface

Hao Meng, Xu Wu, Chao Ci [...]

Progress in Reaction Kinetics and Mechanism

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Research article

First published 2004-12

Ring Complexes of S-Nitrosothiols with Cu + : A Density Functional Theory Study

Cristina Baciu, Kyung-Bin Cho, James W. Gauld

European Journal of Mass Spectrometry

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Research article

First published 2002-8

Calculation of the Resonance Raman Intensities of Nickel bis-Dimethylglyoxime by means of Density Functional Theory and the Transform Theory

Maria-Andrea Mroginski, Franz Mark, Peter Hildebrandt

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-1

Structural and mechanical properties of ternary MgCaSi phase: A study by density functional theory

Rui Wu, Ya-Ping Wang, Yan Yang [...]

Journal of Chemical Research

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