Results 211 to 220 of about 89,902 (264)

Revisiting the Mechanistic Pathway of Gas-Phase Reactions in InN MOVPE Through DFT Calculations. [PDF]

Molecules
He X, Xu N, Xue Y, Zhang H, Zuo R, Xu Q.
europepmc   +1 more source

<i>In Silico</i> Mining of NPACT Database Toward Identification of EBNA1 Inhibitor: Virtual Screening, Molecular Dynamics Simulations, and DFT Calculations. [PDF]

J Trop Med
Ibrahim MAA, Hassan AMA, Abdelrahman AHM, Mekhemer GAH, Sidhom PA, Sayed SRM, Abdelbacki AMM, Hegazy MF.   +7 more
europepmc   +1 more source

The Influence of Hydrazo and Azo Bonds on the Conformation of New 4-Methyl-3,5-dinitro-2-(2-phenylhydrazinyl)pyridine and Its Azo Derivative-Structural Properties, Vibrational Spectra and Quantum Chemical DFT Calculations. [PDF]

Int J Mol Sci
Michalski J, Kucharska E, Bryndal I, Dymińska L, Sąsiadek W, Pyra A, Lisiecki R, Ptak M, Hanuza J.   +8 more
europepmc   +1 more source

TD-DFT calculation raw files

Majumder, Ranabir, Mahitosh, Mandal
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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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