Results 31 to 40 of about 1,596,183 (162)
Mechanism and Application of Photocatalytic Hydrogen Generation by Cobalt Oximes
Chemical Engineering Transactions, 2018 In this work, cobaloxime molecules have been synthesized in our group, and new photoinduced hydrogen production systems have been constructed. Based on the new systems for hydrogen production, the mechanism of electron transfer as well as system ...
Zhang Shuai, Chen Lei
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First principles calculations of Al AsxP1-x ternary nanocrystal alloying composition
Iraqi Journal of Physics, 2019 III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA ...
Mohammed T. Hussein
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Heliyon, 2020 Fourier Transform Infrared Spectroscopy was employed to measure the low frequency terahertz transmission spectrum of benzoic acid over a wide temperature range.
Lucia M. Lepodise
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Analytic Moment-based Gaussian Process Filtering [PDF]
, 2009 04.07.13 KB. Ok to add accepted version to Spiral, authors retain copyright.We propose an analytic moment-based filter for nonlinear stochastic dynamic systems modeled by Gaussian processes.
Huber, MF, Deisenroth, MP, Hanebeck, UD
core
Investigation of Organic Compounds as Photosensitizer for Dye Sensitized Solar Cells [PDF]
Journal of Sciences, Islamic Republic of Iran, 2014 Two organic compounds (SC-23=(E)-2-Cyano-3-(2,3-dimethoxyphenyl) acrylic acid and SC-25=(E)-2-Cyano-3-(2,5-dimethoxyphenyl) acrylic acid) involving methoxy groups as the electron donor and cyanoacrylic acid group as the electron acceptor have been ...
A.D. Khalaji
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Investigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT [PDF]
Journal of Nanostructures, 2011 The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied ...
M. Oftadeh +2 more
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Docking of Drugs-Protein for COVID-19 and Prediction of pKa Using Quantum Calculations
NTU Journal of Pure SciencesFor the computations of the compounds, the Gaussian 03 software has been applied utilizing (AM1), (HF), and density functional theory (DFT). Four medications have been theoretically assessed to anticipate the pKa values based on the calculations of HOMO,
Mohamed Matar Sayyad +4 more
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Analyzing Natural Bond Orbitals (NBO) results from Gaussian '03 & '09
, 2009 I'm posting this white paper "as is" but I will keep on coming back to update it; the thing is that I haven't had the time to post anything else lately and if I don't do it like this then I will never get it out. Please be kind on your comments and ratings! For a more thorough discussion of NBO analysis please check out the references.
openaire +1 more source
nanotech-empa/aiida-gaussian: v2.0.0
, 2022 What's Changed Migrate to aiida 2 by @eimrek in https://github.com/nanotech-empa/aiida-gaussian/pull/23 Full Changelog: https://github.com/nanotech-empa/aiida-gaussian/compare/v1.5.0...v2.0.
Aliaksandr Yakutovich +5 more
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Тонкие химические технологии, 2012 Surfaces of potential energy of gas phase addition reactions of H2F2 and H2Cl2 molecules to acetylene and methyl acetylene molecules were examined. An ab initio calculation of H2F2 and H2Cl2 molecules was carried out.
Yu. B. Kirillov +2 more
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