Papers

With Tag: Dft

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Electronic structure and bonding studies on triple‐decker sandwich complexes with a P6 middle ring

Journal of Computational Chemistry | 2007 | 10.1002/jcc.20521

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Structural properties of montmorillonite intercalated with tetraalkylammonium cations—Computational and experimental study

Jana Madejova, Eva Scholtzova, Daniel Tunega
Vibrational Spectroscopy | 2014 | 10.1016/j.vibspec.2014.07.010

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Molecular structure and vibrational assignment of 2-,4-,6-methylquinoline by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations

Sevim Akyuz, Aysen E Ozel, Serda Kecel
Vibrational Spectroscopy | 2006 | 10.1016/j.vibspec.2006.05.016

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The adsorption of NO 2 on (9,0) and (10,0) carbon nanotubes

Chemical Physics | 2006 | 10.1016/j.chemphys.2005.10.019

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Unbiased structural search of small copper clusters within DFT

Chemical Physics | 2015 | 10.1016/j.chemphys.2015.08.023

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Short hydrogen bonds in 2,4-dinitrobenzoic acid complexed with pyridine

Chemical Physics | 2013 | 10.1016/j.chemphys.2013.10.016

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DFT study of the EPR spectral pattern of propagating methacrylic radicals

Chemical Physics | 2007 | 10.1016/j.chemphys.2007.09.004

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Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO 2

Materials Chemistry and Physics | 2007 | 10.1016/j.matchemphys.2006.12.003

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Band structure features of nonlinear optical yttrium aluminium borate crystal

I V Kityk, A H Reshak, A Majchrowski, S Auluck
Solid State Sciences | 2008 | 10.1016/j.solidstatesciences.2007.12.038

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Underpinning energetics of lithium bonding and stability in the Li–Pt–Sn system

Samir F Matar, Rainer Pottgen
Solid State Sciences | 2012 | 10.1016/j.solidstatesciences.2012.08.013

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Ab initio investigations of the electronic and magnetic structures of CoH and CoH 2

Naim Ouaini, Samir F Matar, R Riane, L Hamerelaine, A Abdiche, M Guemmou
Solid State Sciences | 2013 | 10.1016/j.solidstatesciences.2013.05.010

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Density Functional Theory (DFT) Computation of the Oxygen Reduction Reaction (ORR) on Titanium Nitride (TiN) Surface

Electrochimica Acta | 2014 | 10.1016/j.electacta.2014.07.027

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Further insights into the role of carbon surface functionalities in the mechanism of phenol adsorption

Journal of Colloid and Interface Science | 2003 | 10.1016/S0021-9797(03)00690-8

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Structural and Vibrational Spectroscopic Analysis of Anticancer Drug Mitotane Using Density Functional Theory

N Sundaraganesan, G Mariappan
2015 | 10.1016/j.matpr.2015.06.017

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