Results 21 to 30 of about 1,596,183 (162)
Heliyon, 2019 Vibrational spectra (Infra Red and Raman) of uracil and 5-aminouracil have been recorded as well as reproduced in solid phase for the pyrimidinal region (200-2000 cm−1) and the internal modes were analyzed especially for pyrimidine ring of bio-molecules ...
J.S. Singh
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ONIOM studies of interaction between single-walled carbon nanotube and gallates derivatives as anticancer agents [PDF]
Nanomedicine Journal, 2017 Objective(s): The novel 7-hydroxycoumarinyl gallates derivatives are detected in many pharmaceutical compounds like anticancer and antimicrobial agents.
Nosrat Madadi Mahani
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Development of A Multi-core CPU Cluster System : for Gaussian 03 Calculation Environment [PDF]
, 2006 In order to obtain the well-turned quantum calculation environment for a chemical researcher, we developed the construction procedure of Linux cluster system for Gaussian 03 with Linda Parallel without bothersome labor.
西海, 豊彦 +3 more
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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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Rigid and Relaxed Potential Energy Surface Scans (PES Scan) in Gaussian 03 and Gaussian 09
, 2010 Another common question on CCL… The use of Internal Redundant coordinates (through the Opt=ModRedundant option) must not be overlooked! This option performes a geometry optimization at each step while maintaining the scanned variable constant, which is referred to as a Relaxed Potential Energy Surface (PES) Scan.
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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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Constraints on Primordial Non‐Gaussianity from the High‐Redshift Cluster MS 1054−03
The Astrophysical Journal, 2000 The implications of the massive, X-ray selected cluster of galaxies MS1054--03 at $z=0.83$ are discussed in light of the hypothesis that the primordial density fluctuations may be nongaussian. We generalize the Press-Schechter (PS) formalism to the nongaussian case, and calculate the likelihood that a cluster as massive as MS1054 would appear in the ...
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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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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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