Results 71 to 80 of about 16,319 (283)

NLO and NBO Analysis of Sarcosine-Maleic Acid by Using HF and B3LYP Calculations [PDF]

, 2013
We report a theoretical study on molecular structure, vibrational spectra, nonlinear optical (NLO), and natural bond orbital (NBO) analysis of sarcosine-maleic acid (C7H11NO6) in the ground state calculated by using the Hartree-Fock (HF) and density ...
Y. Atalay, N. Günay, Avcı, Davut, Atalay, Yusuf, D. Avcı, H. Pir   +5 more
core   +1 more source

2D Janus Niobium Oxydihalide NbO$XY$: Multifunctional High-Mobility Piezoelectric Semiconductor for Electronics, Photonics and Sustainable Energy Applications [PDF]

, 2022
Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials.
Su, Tong, Yang, Shengyuan A., Wang, Guangzhao, Guo, San-Dong, Ong, Wee-Liat, Ang, Yee Sin, Zhao, Weiwei, Lee, Ching Hua   +7 more
core   +1 more source

Studies of the band structure of NbO by X-Ray photoelectróh spectroscopy

, 1976
X-ray photoelectron spectra are reported for single crystals of NbO in the binding energy range of −5 to +540 eV with respect to the Fermi level; the results are correlated with band structure schemes reported in the literature.
Kuwamoto, H., Honig, J. M., Sinha, A. P. B., Wahnsiedler, W. E.   +3 more
core   +1 more source

Protein-Sized Chiral Fe₁₆₈ Cages with NbO-Type Topology

, 2016
Protein-Sized Chiral Fe168 Cages with NbO-Type ...
Rodolphe Clérac (1366005), En-Bo Wang (1578373), Yang-Guang Li (1387173), Shuang Yao (792825), Zhi-Ming Zhang (33286), Zhong-Min Su (1362675), Ying Lu (66401)   +6 more
core   +3 more sources

Differential Scanning Calorimetry, NBO and Hyperpolarizability Analysis of Yohimbine Hydrochloride

, 2012
Yohimbine (C21H27N2O3) is one of the most important indole alkaloid. Differential scanning calorimetry, natural bond orbital (NBO) analysis and dipole moment with hyperpolarizability have been performed for molecular characterization.
Sudha Jain, Bhawani Datt Joshi, Poonam Tandon   +2 more
core   +1 more source

Conformational and stereoelectronic investigation of tryptamine : An AIM/NBO study [PDF]

, 2022
Due to the free radical scavenger properties of Tryptamine (TRA), as well as of others indole derivatives, it is in our interest to explore deeply the stereoelectronic aspects that would be relevant in their stabilization and antioxidant activity.
Jubert, Alicia Haydeé, Pérez Schmit, María C., Lobayan, Rosana M., Vitale, Arturo Alberto   +3 more
core  

Similarities and Differences between Clavicular Bacterial Osteomyelitis and Nonbacterial Osteitis: Comparisons of 327 Reported Cases

Journal of Immunology Research, 2021
Background. Currently, both clavicular bacterial osteomyelitis (BO) and nonbacterial osteitis (NBO) remain not well understood owing to their much lower incidences. This study is aimed at summarizing similarities and differences between clavicular BO and
Nan Jiang, Ping Zhang, Wei-ran Hu, Zi-long Yao, Bin Yu   +4 more
doaj   +1 more source

Computed Structures, Torsional Scans and NBOs

, 2023
-Transition state and minimized structures-Torsional scan data and raw data tables-Natural bond orbital cube files and formatted Gaussian checkpoint file for NBO ...
openaire   +1 more source

Direct O-17 NMR experimental evidence for Al-NBO bonds in Si-rich and highly polymerized aluminosilicate glasses

, 2015
By using solid-state O-17 NMR spectroscopy, we provide the first direct experimental evidence for bonds between Al and non-bridging oxygen (NBO) ions in aluminosilicate glasses based on rare-earth (RE) elements, where RE = {Lu, Sc, Y}.
Jaworski, Aleksander,, Stevensson, Baltzar,, Edén, Mattias,   +2 more
core   +1 more source

Electron correlation, thermalization, and doping effects in NbO

Motivated by earlier theory and experimental studies, here we report on the correlation, thermalization, and doping-induced electronic reconstruction in rutile NbO$$_2$$ bulk crystal.
L. Craco
core   +1 more source