scholarly journals Type I FA and Type II FA Tunable Laser activity and Interaction of Halogen Atoms (F,Cl, Br, I, At) at the (001) Surface of KBr Crystal: ab Initio Calculations

2010 ◽  
Vol 33 (1) ◽  
pp. 81-106
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Tunable Laser ◽  
Type I ◽  
Type Ii ◽  
Halogen Atoms ◽  
Laser Activity

STRUCTURE AND MAGNETIC PROPERTIES IN RUTHENIUM-BASED FULL-HEUSLER ALLOYS: AB INITIO CALCULATIONS

2013 ◽  
Vol 27 (30) ◽  
pp. 1350219 ◽  
Author(s):  
S. BAHLOULI ◽  
Z. AARIZOU ◽  
M. ELCHIKH
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nearest Neighbor ◽  
Heusler Alloys ◽  
Full Potential ◽  
Type I ◽  
Type Ii ◽  
Full Heusler ◽  
Full Heusler Alloys

In this paper, we present ab initio calculations within density functional theory (DFT) to investigate structure, electronic and magnetic properties of Ru 2 CrZ ( Z = Si , Ge and Sn ) full-Heusler alloys. We have used the developed full-potential linearized muffin tin orbitals (FP-LMTO) based on the local spin density approximation (LSDA) with the PLane Wave expansion (PLW). In particular, we found that these Ruthenium-based Heusler alloys have the antiferromagnetic (AFM) type II as ground state. Then, we studied and discussed the magnetic properties belonging to our different magnetic structures: AFM type II, AFM type I and ferromagnetic (FM) phase. We also found that Ru 2 CrSi and Ru 2 CrGe exhibit a semiconducting behavior whereas Ru 2 CrSn has a semimetallic-like behavior as it is experimentally found. We made an estimation of Néel temperatures (T N ) in the framework of the mean-field theory and used the energy differences approach to deduce the relevant short-range nearest-neighbor (J1) and next-nearest-neighbor (J2) interactions. The calculated T N are somewhat overestimated to the available experimental ones.

35Cl and 79Br NQR Spectra and the Secondary Bonding of Chalcogen Halide Complexes

2000 ◽  
Vol 55 (1-2) ◽  
pp. 160-166
Author(s):  
Z. A. Fokina
Keyword(s):  
Coordination Polyhedron ◽  
Mutual Influence ◽  
Electronic Configuration ◽  
Systematic Investigation ◽  
Type I ◽  
Type Ii ◽  
Halogen Atoms ◽  
Halide Complexes ◽  
79Br Nqr ◽  
Secondary Bonding

The 35Cl and 79Br NQR spectra of chalcogen halide complexes of aluminium, gallium, titanium, zirconium, hafnium, niobium, tantalum, molybdenum, tungsten, rhenium, iron, ruthenium, osmium, iridium, rhodium, platinum, palladium and gold are discussed. Three structure types of these complexes have been distinguished by X-ray structure analysis: type I with AX2 ligand and [MXn„Am] coordination polyhedron; type II with AX3 ligand and [MXn+m] coordination polyhedron; type III, dimeric complexes with M-X-M bridge (where X = Cl, Br and A = S, Se, Te). The formation of secondary M-X-A or M-X-M bonds is characteristic of most structures. The spectra were interpreted by a Townes. Dailey approximation with allowance for the electronic configuration of the metal, mutual influence of ligands and structure features of complexes. Systematic investigation of a big series of chalcogen halide complexes-analogues allowed the following changes in 35CI and 79Br NQR frequencies on secondary bonding to be established for intraligand halogen atoms: A decrease in frequency for type I complexes and an increase in frequency for type II complexes; for halogen atoms in the coordination polyhedron: a decrease in frequency for p metals and transition metals with d>6, and an increase in frequency for metals with d< 6.

F2+ laser activity and photographic sensitization at the low coordinated surfaces of AgBr: ab initio calculations

2002 ◽  
Vol 315 (1-3) ◽  
pp. 13-28 ◽  
Author(s):  
A.S Shalabi ◽  
T.F El-Essawy ◽  
M.M Assem ◽  
S Abdel Aal ◽  
A.M El-Mahdy
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Laser Activity

scholarly journals Exploring Norrish type I and type II reactions: an ab initio mechanistic study highlighting singlet-state mediated chemistry

2019 ◽  
Vol 21 (26) ◽  
pp. 14418-14428 ◽  
Author(s):  
Barbara Marchetti ◽  
Tolga N. V. Karsili ◽  
Michael N. R. Ashfold
Keyword(s):  
Organic Chemistry ◽  
Ab Initio ◽  
Singlet State ◽  
Mechanistic Study ◽  
Type I ◽  
Type Ii ◽  
Biologically Relevant ◽  
Norrish Type

Norrish reactions are important photo-induced reactions in mainstream organic chemistry and are implicated in many industrially and biologically relevant processes and in the processing of carbonyl molecules in the atmosphere.

Heat-Etching with a Bullivant Type II Simple Freeze-Cleave Device

1970 ◽  
Vol 28 ◽  
pp. 106-107 ◽  
Author(s):  
Ronald S. Weinstein ◽  
N. Scott McNutt
Keyword(s):  
New Zealand ◽  
General Hospital ◽  
Massachusetts General Hospital ◽  
Type I ◽  
Type Ii ◽  
Collaborative Effort ◽  
Temperature And Pressure ◽  
The University

The Type I simple cold block device was described by Bullivant and Ames in 1966 and represented the product of the first successful effort to simplify the equipment required to do sophisticated freeze-cleave techniques. Bullivant, Weinstein and Someda described the Type II device which is a modification of the Type I device and was developed as a collaborative effort at the Massachusetts General Hospital and the University of Auckland, New Zealand. The modifications reduced specimen contamination and provided controlled specimen warming for heat-etching of fracture faces. We have now tested the Mass. General Hospital version of the Type II device (called the “Type II-MGH device”) on a wide variety of biological specimens and have established temperature and pressure curves for routine heat-etching with the device.

Labelling of non-A, non-B hepatitis infected chimpanzee hepatocytes with nuclease-gold conjugates

1984 ◽  
Vol 42 ◽  
pp. 250-251
Author(s):  
G. D. Gagne ◽  
M. F. Miller ◽  
D. A. Peterson
Keyword(s):  
Endoplasmic Reticulum ◽  
Experimental Infection ◽  
Uranyl Acetate ◽  
Type I ◽  
Cellular Injury ◽  
Type Ii ◽  
Tubular Structures ◽  
Type Iii ◽  
Type Iv ◽  
Infected Chimpanzee

Experimental infection of chimpanzees with non-A, non-B hepatitis (NANB) or with delta agent hepatitis results in the appearance of characteristic cytoplasmic alterations in the hepatocytes. These alterations include spongelike inclusions (Type I), attached convoluted membranes (Type II), tubular structures (Type III), and microtubular aggregates (Type IV) (Fig. 1). Type I, II and III structures are, by association, believed to be derived from endoplasmic reticulum and may be morphogenetically related. Type IV structures are generally observed free in the cytoplasm but sometimes in the vicinity of type III structures. It is not known whether these structures are somehow involved in the replication and/or assembly of the putative NANB virus or whether they are simply nonspecific responses to cellular injury. When treated with uranyl acetate, type I, II and III structures stain intensely as if they might contain nucleic acids. If these structures do correspond to intermediates in the replication of a virus, one might expect them to contain DNA or RNA and the present study was undertaken to explore this possibility.

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