Results 321 to 330 of about 49,182 (344)

Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids

, 2021
J. A. Agwupuye, H. Louis, T. Unimuke, P. David, Emmanuel I. Ubana, Yusuff L. Moshood   +5 more
semanticscholar   +1 more source

Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

Journal of Molecular Modeling, 2020
F. Akman, Noureddine ISSAOUI, A. S. Kazachenko   +2 more
semanticscholar   +1 more source

The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study

Journal of Molecular Modeling, 2020
M. Doust Mohammadi, H. Abdullah
semanticscholar   +1 more source

Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation

, 2020
Ebrahim Nemati‐Kande, Ramin Karimian, V. Goodarzi, E. Ghazizadeh   +3 more
semanticscholar   +1 more source

NBO 6.0: Natural bond orbital analysis program

Journal of Computational Chemistry, 2013
E. Glendening, C. Landis, F. Weinhold
semanticscholar   +1 more source

Vibrational spectroscopic, NBO, AIM, and multiwfn study of tectorigenin: A DFT approach

, 2020
S. Shukla, A. Srivastava, P. Kumar, P. Tandon, R. Maurya, Ruchi Singh   +5 more
semanticscholar   +1 more source

A comparative study based on molecular structure, spectroscopic, electronic, thermodynamic and NBO analysis of some nitrogen-containing monomers

Polymer Bulletin, 2020
F. Akman
semanticscholar   +1 more source

Mechanical properties, oxygen barrier property, and chemical stability of RE 3 NbO 7 for thermal barrier coating

, 2020
Jun Yang, W. Pan, Yi Han, Mengqiang Zhao, Muzhang Huang, C. Wan   +5 more
semanticscholar   +1 more source

The free energy of formation of NbO and Ta2O5

Journal of the Less Common Metals, 1968
M.W. Davies, S. Ignatowicz
openaire   +2 more sources

A DFT, AIM and NBO study of isoniazid drug delivery by MgO nanocage

Applications of Surface Science, 2019
Isa Ravaei, M. Haghighat, S. Azami
semanticscholar   +1 more source