Results 41 to 50 of about 334,510 (171)

The Role of Hyperconjugation on the Structure and C–H Stretching Frequencies of 3,3′-Ethane-1,2-diyl- bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC): An X-Ray Structure and Vibrational Study

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, Juan Manuel Uribe, Jaime Ríos-Motta, Michael Bolte   +3 more
doaj   +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, Iryna KUKHTA, Sergey SALAZKIN   +2 more
doaj   +1 more source

Redshifts and Velocity Dispersions of Galaxy Clusters in the Horologium-Reticulum Supercluster [PDF]

, 2005
We present 118 new optical redshifts for galaxies in 12 clusters in the Horologium-Reticulum supercluster (HRS) of galaxies. For 76 galaxies, the data were obtained with the Dual Beam Spectrograph on the 2.3m telescope of the Australian National ...
Box G. E., Dalton G., Dalton G., Drinkwater M., Einasto M., Gray P., James A. Rose, Lucey J., Matthew C. Fleenor, Mazure A., Melanie Johnston-Hollitt, Michael J. Drinkwater, Pearson E., Richard W. Hunstead, Shapley H., Wayne A. Christiansen, William Saunders   +16 more
core   +3 more sources

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, Fatih Ucun, Ahmet Tokatlı, Semiha Bahçeli   +3 more
doaj  

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
doaj   +1 more source

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
doaj   +1 more source

Wide temperature range studies of the low frequency THz spectrum of benzoic acid using FTIR spectroscopy

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
doaj   +1 more source

What can we learn about solar coronal mass ejections, coronal dimmings, and Extreme-Ultraviolet jets through spectroscopic observations?

, 2012
We analyze several data sets obtained by Hinode/EIS and find various types of flows during CMEs and EUV jet eruptions. CME-induced dimming regions are found to be characterized by significant blueshift and enhanced line width by using a single Gaussian ...
Antolin, Asai, Attrill, Bradshaw, Brooks, Brown, Bryans, Chae, Chen, Chen, Chen, Cheng, De Pontieu, De Pontieu, De Toma, Dolla, Doschek, Doschek, Fan, Gopalswamy, Hansteen, Hara, Hara, Harra, Harra, Harra, Harra, Harra, Harrison, Hui Tian, Imada, Imada, Innes, Jiang, Jiansen He, Jin, Jing, Judge, Kamio, Kim, Kubo, Landi, Lee, Li, Li, Li, Lidong Xia, Liu, Liu, Liu, Madjarska, Marsch, Martínez-Sykora, McIntosh, McIntosh, McIntosh, McIntosh, McIntosh, Milligan, Milligan, Milligan, Milligan, Nishizuka, Peter, Reinard, Robbrecht, Scott, Scott W. McIntosh, Shen, Shen, Shimojo, Sterling, Teriaca, Tian, Tian, Tian, Tian, Tripathi, Ugarte-Urra, Veronig, Wang, Wang, Warren, Watanabe, Xin Wang, Yang, Yang, Young, Young, Young, Zarro, Zhang   +91 more
core   +1 more source

Constraints on Primordial Non‐Gaussianity from the High‐Redshift Cluster MS 1054−03

The Astrophysical Journal, 2000
15 pages, 11 figures, submitted to the Astrophysical Journal, uses emulateapj ...
openaire   +2 more sources

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.
openaire   +1 more source