다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

J. Appl. Cryst.の発刊に際して

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Evolution of Nervous Control from Primitive Organisms to Man A Symposium organized by the Section on Medical Sciences of the American Association for the Advancement of Science, and presented at the New York Meeting on December 29–30, 1956. Edited by Allan D. Bass. Pp. vii + 231. (Washington, D.C.: American Association for the Advancement of Science; London: Bailey Bros. and Swinfen, Ltd., 1959.) 52s.

The Central Nervous System

Congratulations to Dr. Baselt for the publication of his 10th edition and the expansion of his classic toxicology text to cover over 1,500 medications and chemicals. This enduring work provides a c...

Disposition of Toxic Drugs and Chemicals in Man

The asymmetric unit of the title compound, C12H12N2, contains two half-mol­ecules related by an inversion center, the planes of their pyridine rings being oriented at a dihedral angle of 69.62 (4)°. In the crystal structure, a π–π contact between the pyridine rings [centroid–centroid distance = 3.895 (3) A] may stabilize the structure. A weak C—H⋯π inter­action is also found.

https://journals.iucr.org/e/issues/2009/07/00/hk2693/hk2693.pdf

5,5'-Dimethyl-2,2'-bipyridine.

This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed the adsorption process is experimentally feasible, spontaneous, exothermic and Irreversible. The highly negative adsorption energy values and bond lengths between B12N12 and trinitroanisole indicated the interaction between the adsorbate and the adsorbent is a chemisorption process. The N-O and C-N bond lengths and the density values showed that trinitroanisole complexes with boron nitride cage have higher explosive velocity and detonation pressure than the pure trinitroanisole without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the findings proved B12N12 is an excellent sensing material for fabricating novel electrochemical and thermal sensors for detection of trinitroanisole.

http://www.jwent.net/article_40555_0c44dae3845d2aa5cb0ef0d89749f0db.pdf

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

https://jptc.srbiau.ac.ir/article_10086_bbbbd71343ec852cdb3c7e838603ad44.pdf

Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method

Horizontal ridge augmentation with allografts has attracted notable attention because of its proper success rate and the lack of disadvantages of autografts. Corticocancellous block allografts have...

Roya Ahmadi

Papers

5,5'-Dimethyl-2,2'-bipyridine.

Trinitroanisole Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): A Computational Study

Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method

Clinical and histomorphometric assessment of lateral alveolar ridge augmentation using a corticocancellous freeze-dried allograft bone block

Bis(2,9‐dimethyl‐1,10‐phenanthrolinium) hexachloridoplatinate(IV)