Results 31 to 40 of about 87,527 (252)
International Journal of Electrochemical Science, 2012 A theoretical study based on DFT methods at B3LYP/6-31G** level of theory, was carried out, by means of the GAUSSIAN 03 set of programs, on three recently reported quinoxaline derivatives as corrosion inhibitors in acidic media.
Z. El Adnani +7 more
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Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023 Within the «quantum theory of atoms in molecules» the charge q and volume V of topological atoms A and atomic groups R of fluorinated molecules of ethanes C2HmFk, where 0 ≤ m, k ≤ 6 and m+k = 6 and propanes C3HmFk, where 0 ≤ m, k ≤ 8, m+k = 8, has been
A.V. Kotomkin, Yu.D. Orlov
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AIChE Journal, EarlyView.ABSTRACT Hybrid modeling combines first‐principles equations with a data‐driven subcomponent. Training for the data‐driven part is sensitive to measurement noise when training targets are constructed using pointwise time derivatives. Beyond differentiation errors, hybrid models involve solving an inverse problem to estimate the data‐driven term, which ...
Hangjun Cho +4 more
wiley +1 more source
Crystals, 2018 Structural and vibrational studies have been carried out for the most stable conformer of 3,3′-ethane-1,2-diyl-bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC) at the DFT/B3LYP/6-31G(dp) level using the Gaussian 03 software.
Augusto Rivera +3 more
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Advanced Intelligent Discovery, EarlyView.This study integrates random matrix theory (RMT) and principal component analysis (PCA) to improve the identification of correlated regions in HIV protein sequences for vaccine design. PCA validation enhances the reliability of RMT‐derived correlations, particularly in small‐sample, high‐dimensional datasets, enabling more accurate detection of ...
Mariyam Siddiqah +3 more
wiley +1 more source
Polydiphenylenephthalide: Optical Spectroscopy and DFT Calculations
Medžiagotyra, 2011 The results of spectral and luminescent studies of polydiphenylenphthalide (PDF) solutions and thin films as well as molecule structure and its energy levels DFT modelling within the Gaussian-03 software package are presented. It is shown that structural
Alexander KUKHTA +2 more
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Advanced Intelligent Discovery, EarlyView.Sequential multicolor fluorescence imaging in dynamic microsystems is constrained by acquisition speed and excitation dose. This study introduces a real‐time framework to reconstruct spectrally separated channels from reduced cross‐channel acquisitions (frames containing mixed spectral contributions).
Juan J. Huaroto +3 more
wiley +1 more source
Theoretical Study of Vibrational Frequencies and Chemical Shifts of Choline Halides (F, Cl, Br)
Süleyman Demirel Üniversitesi Fen-Edebiyat Fakültesi Fen Dergisi, 2010 The vibrational frequencies and 1H and 13C chemical shifts of choline halides have been calculated using density functional theory (B3LYP) method with 6-311++G(d, p) and 6-31 G(d, p) basis set level in Gaussian 03 and Parallel Quantum Solutions (PQS) ab ...
Mustafa Karakaya +3 more
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AI &Innovation, EarlyView.ABSTRACT Nonlinear control systems are an integral part of complex engineering systems. The main difference from linear systems is their ability to adapt to changes and unpredictable conditions. These systems exhibit behaviors that cannot be predicted by simple linear equations, making them essential for applications requiring precise control over a ...
Cinthia Peraza +3 more
wiley +1 more source
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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