Results 261 to 270 of about 166,181 (310)

Spin-Polarized DFT Calculations and Magnetism

, 2006
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DFT Calculations on Heterocyclacenes

Organic Letters, 2009
Two different types of cyclacenes utilizing eight-membered or six-membered rings containing divalent sulfur and nitrogen atoms have been investigated by theoretical means with respect to their geometries and relative energies using DFT calculations.
Kornmayer, Stefan C., Esser, Birgit, Gleiter, Rolf   +2 more
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A DFT calculation on nonenzymatic degradation of isoaspartic residue

Journal of Molecular Modeling, 2021
βAsp is an isomer of Asp that can be formed by either deamidation of Asn or isomerization of Asp and known as biological clock. The presence of βAsp affects the proteolytic stability of the protein. Formation of the isomerized Asp plays a diverse and crucial role in aging, cancer, autoimmune, neurodegenerative, and other diseases.
Wichien Sang-aroon, Ratchanee Phatchana, Sarawut Tontapha, Vithaya Ruangpornvisuti   +3 more
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Synthesis and DFT calculations of spirooxaphosphirane complexes

Dalton Transactions, 2013
In situ formed Li/Cl phosphinidenoid complexes [Li(12-crown-4)][M(CO)5(ClPC5Me5)] 3a-c (M = Cr, Mo, W) reacted with cyclobutanone (4), cyclopentanone (5) and cyclohexanone (6) in Et2O to yield the first P-C5Me5 substituted C(3)-spirofused oxaphosphirane complexes 7a-c, 8a and 9a,a'.
Carolin, Albrecht, Eva, Schneider, Marianne, Engeser, Gregor, Schnakenburg, Arturo, Espinosa, Rainer, Streubel   +5 more
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DFT calculation of hydrothermal mechanism on preparation of MoS2

Journal of Molecular Modeling, 2020
Basing on the simplest hydrothermal system containing deionized water, hexa-ammonium molybdate, and thiourea, hydrothermal mechanism on preparation of MoS2 was studied by DFT calculation. Hydrothermal process was divided into four steps which covered ionization equilibrium, the hydrolysis of CS(NH2)2, the formation of intermediates, and the formation ...
He, Huang, Na, Liu, Xueying, Wang, Qinglong, Luo, Xueli, Huang, Xuefeng, Wang, Mei, Zhong, Hongyu, Zhang   +7 more
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Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD–DFT calculations

Journal of Molecular Modeling, 2023
This article is based on the study of pyrrolic derivatives and their oligomers. Knowing that, pyrrolic derivatives are widely studied on an industrial scale. The aim of this work is to find pyrrolic derivatives having the same physicochemical characteristics such as the pyrrolic edifice. Six derivatives were studied by substituting the hydrogens in the
Mourad, Zouaoui-Rabah, Lahcène, Bekri, Madani, Hedidi, Abdelkader M, Elhorri, Yemouna, Madaoui   +4 more
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MP2, DFT and ab initio calculations on thioxanthone

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011
Density functional theory (DFT), HF and MP2 calculations have been carried out to investigate thioxanthone molecule using the standard 6-31+G(d,p) basis set. The results of MP2 calculations show a butterfly structure for thioxanthone. The calculated results show that the predicted geometry can well reproduce the structural parameters.
Alireza Salimi, Beni, Alireza Najafi, Chermahini, Hashem, Sharghi, Setareh Mirzaei, Monfared   +3 more
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Lithium Storage on Graphdiyne Predicted by DFT Calculations

The Journal of Physical Chemistry C, 2012
Graphdiyne (GD) is a new carbon allotrope, consisting of an sp- and sp -hybridized carbon network. In this work, density functional theory calculations are carried out to investigate the adsorption and diffusion of lithium (Li) atoms on GD monolayers, and the results are compared with those for graphyne and graphene monolayers. High-capacity Li storage,
Sun, Chenghua, Searles, Debra J.
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Whither the density in DFT calculations?

Science, 2017
Theoretical Chemistry The continuing development of density functional theory (DFT) has greatly expanded the size and complexity of molecules amenable to computationally tractable simulation. The conventional metric of success for new functionals has been the accuracy of their calculated energies.
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Vibrational spectra and DFT calculations of PPV-oligomers

Journal of Molecular Structure, 2003
The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP ...
Hrenar, Tomica, Mitrić, R., Meić, Zlatko, Meier, H., Stalmach, U.   +4 more
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