Examination of the interactions M?OH2 and MOH2...OH2 based on semi-empirical calculations of the electronic structure of partly hydrated cations

1979 ◽  
Vol 19 (4) ◽  
pp. 519-523
Author(s):  
V. M. Tret'yak ◽  
V. I. Baranovskii ◽  
O. V. Sizova ◽  
G. V. Kozhevnikova
Keyword(s):  
Electronic Structure ◽  
Semi Empirical

A semi-empirical method for the calculation of the electronic structure of glass

1970 ◽  
Vol 2 (4) ◽  
pp. 865-874 ◽  
Author(s):  
I. V. Abarenkov ◽  
A. V. Amosov ◽  
V. F. Bratsev ◽  
D. M. Yudin
Keyword(s):  
Electronic Structure ◽  
Empirical Method ◽  
Semi Empirical

A semi-empirical molecular orbital scheme to study electron transfer in iron–sulphur proteins

2005 ◽  
Vol 33 (1) ◽  
pp. 20-21 ◽  
Author(s):  
M. Sundararajan ◽  
J.P. McNamara ◽  
M. Mohr ◽  
I.H. Hillier ◽  
H. Wang
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Molecular Orbital ◽  
Parametric Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Semi Empirical

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron–sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases.

scholarly journals Study of Interaction between Tigecycline and Sulbactam

2019 ◽  
pp. 1-9
Author(s):  
Hakan Sezgin Sayiner ◽  
Fatma Genç ◽  
Fatma Kandemirli
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Peripheral Neuropathy ◽  
Drug Interactions ◽  
Reaction Mechanisms ◽  
Bond Formation ◽  
Therapeutic Drug ◽  
Energetic Condition ◽  
Biochemical Systems ◽  
Semi Empirical

Drug interactions can have desired, reduced or unwanted effects. The probability of interactions increases with the number of drugs taken. Side effects or therapeutic drug interactions can increase or decrease the effects of one or two drugs. Failure may result from clinically meaningful interactions. Clinicians rarely use foreseeable drug-drug interactions to produce the desired therapeutic effect. For example, when we consider two drugs each causing, peripheral neuropathy increases the likelihood of neuropathy occurrence. In this study geometry optimizations of tigecycline and sulbactam drugs and their combination have been carried out with the evaluation of B3LYP/6-311G (d, p), B3LYP/6-311G (2d, 2p) levels, and the reaction mechanism at semi empirical PM6, which was parameterized for biochemical systems and B3LYP/6-311G (d,p) levels. The main objective of the study is to understand the interaction ofsulbactam with tigecycline, to describe energetic condition of bond formation and electronic structure (orders of the broken and formed bonds). The reaction mechanisms of sulbactam with tigecycline have been studied as stepwise and concerted mechanisms using semi-empircal PM6 and B3LYP/6-311G (d,p) levels.

The electronic character of PTCDA thin films in comparison to other perylene-based organic semi-conductors: ab initio-, TD-DFT and semi-empirical computations of the opto-electronic properties of large aggregates

2017 ◽  
Vol 19 (3) ◽  
pp. 2434-2448 ◽  
Author(s):  
Daniel Bellinger ◽  
Jens Pflaum ◽  
Christoph Brüning ◽  
Volker Engel ◽  
Bernd Engels
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Properties ◽  
Td Dft ◽  
Semi Empirical ◽  
Electronic Character

The electronic structure of crystalline PTCDA in comparison to other perylene-based organic semi-conductors.

Effects of the Electronic Structure on the Stability of Metallic Superlattices. Semi-Emipirical Calculations of the Total Energy

1999 ◽  
Vol 584 ◽  
Author(s):  
A. M Mazzone
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ostwald Ripening ◽  
Limited Growth ◽  
Strong Bond ◽  
Large Structures ◽  
Geometry Dependence ◽  
Empirical Level ◽  
The Stability ◽  
Semi Empirical

AbstractIn this work the total energy of metallic superlattices is evaluated at semi-empirical level. The superlattice has an heterogenous composition and it has two shapes, i.e.(i) two facingA/B wires and (ii) a hut-shaped island of the element A deposited on a rigid B substrate. The elements A and B are Ag, Cu, Pd, Pt and Fe. The calculations show the existence of competing bonding contributions. In fact, a strong bond arises from charge exchanges at the A/B interface and from the bulk-like bonds of interior atoms. On the contrary, surface atoms are undercoordinated and reduce the strength of bonding. These contributions act on opposite sense on the large structures and the geometry dependence of the binding energy suggests a self-limited growth, rather than Ostwald ripening.

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