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Issue Info: 
  • Year: 

    2014
  • Volume: 

    17
Measures: 
  • Views: 

    130
  • Downloads: 

    75
Keywords: 
Abstract: 

INTRODUCTION: ACCURATE PREDICTIONS OF MOLECULAR RESPONSE PROPERTIES ARE OF GENERAL SIGNIFICANCE IN VARIOUS AREAS OF CHEMICAL PHYSICS. THIS ESPECIALLY REFERS TO THE MAGNETIC RESPONSE PROPERTIES (NMR) THAT HAVE GAINED SUBSTANTIAL IMPORTANCE IN CHEMISTRY. RECENTLY, THE CORRELATION BETWEEN NMR PARAMETERS AND ATOMIC CHARGE IN THE NATURAL BOND ORBITAL (NBO) ANALYSIS WERE STUDIED FOR (3, 3) 4 ARMCHAIR CARBON NANOTUBE [1]...

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Author(s): 

Zarandi Akram | SADEGHI ALI

Issue Info: 
  • Year: 

    2019
  • Volume: 

    9
  • Issue: 

    3 (22)
  • Pages: 

    135-144
Measures: 
  • Citations: 

    0
  • Views: 

    347
  • Downloads: 

    0
Abstract: 

A main class of machine learning approaches aims at predicting a label or value of some quantity from a set of input data (e. g., recognizing a face from the pixels of a digital image). As an example of the application of such techniques in computational condensed matter physics, we demonstrate, in this study, an accurate prediction of the ATOMIC contributions into a given physical quantity from the arrangement of neighboring atoms. We introduce a descriptor that quantifies the environment of each atom and is filled by the eigenvalues of an approximate Coulomb matrix. The descriptor is invariant under rotation or translation of the molecule and the permutation of the ATOMIC indices. It captures fine structural deformations including the change of the four-body, dihedral angles. Employing this ATOMIC descriptor, we exemplify a promising case where the CHARGEs on different ATOMIC species in the molecule are predicted by machine learning to within one tenth of the elementary CHARGE.

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Issue Info: 
  • Year: 

    2013
  • Volume: 

    16
Measures: 
  • Views: 

    113
  • Downloads: 

    170
Abstract: 

WE PRESENT AN AB INITIO PROCEDURE FOR ACCURATELY CALCULATING PKA VALUES AND APPLY IT TO STUDY THE ACIDITY OF ASPARAGINE AND GLYCYL-ASPARAGINE. THE ACID DISSOCIATION CONSTANT IS ONE OF THE ATTRIBUTE PROPERTIES OF ORGANIC MOLECULES. IN THIS WAY, DFT CALCULATIONS WITH B3LYP COMPOSSED WITH 6-31+G (D) BASIS SET APPLIED FOR ACIDIC DISSOCIATION CONSTANT OF ASPARAGINE AND GLYCYL-ASPARAGINE.CONSTITUTION OF INTERMOLECULAR HYDROGEN BONDS BETWEEN THE AVAILABLE SPECIES AND WATER HAS BEEN ANALYZED USING TOMASI, S METHOD. IT WAS DETERMINED THAT IN ALKYNE AQUEOUS SOLUTIONS THE CATION, ANION AND NEUTRAL SPECIES OF ASPARAGINE AND GLYCYL-ASPARAGINE ARE SOLVATED WITH ONE, TWO, THREE AND FOUR MOLECULES OF WATER, RESPECTIVELY. IN THIS WORK, EXCELLENT SOLIDARITY BETWEEN THE EXPERIMENTALLY ATTAINED PKAVALUES AND THE THEORETICALLY COMPUTATEDPKA VALUES IS INVENT WITH THE EXPERIMENTAL EFFECTS.

Yearly Impact:   مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Issue Info: 
  • Year: 

    2011
  • Volume: 

    23
  • Issue: 

    68
  • Pages: 

    54-62
Measures: 
  • Citations: 

    1
  • Views: 

    1548
  • Downloads: 

    0
Abstract: 

Background and Aim: The CHARGE nurse role has received little attention in the nursing literature when compared with other nursing leadership positions. Although many hospitals have CHARGE nurse position, there is a lack of clear guidelines concerning the role, competencies needed for optimum role performance, and criteria for evaluating performance. The aim of this study was to determine competencies necessary to be a successful CHARGE nurseMaterials and Method: A descriptive study was conducted by a questionnaire comprising basic data and CHARGE nurse competencies. The questionnaire was designed based on the literature and 61 competency statements were grouped into the following six categories: clinical/technical, planning, organizing, staffing, directing/leadership and controlling/supervision. Marquis and Huston's framework of the management process model were used to categorize the competency statements of management. The census sampling method was used to recruit the subjects. The questionnaire was returned by 96 subjects including 66 CHARGE nurses, 20 head nurses and 10 supervisors working in selected teaching hospitals in Arak city. Data were analyzed by SPSS 13 and descriptive statistics.Results: All competency items received mean scores of more than 4.05. The items controlling/supervision and directing/leadership were evaluated more important than staffing, planning, organizing and clinical/technical items.Conclusion: The results of this study provide guidelines for management development programs, training, and career planning for CHARGE nurses, and can also provide guidelines for recruiting and selecting effective CHARGE nurses.

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Author(s): 

ERIKSSON C.

Journal: 

CLINICAL ORTHOPAEDICS

Issue Info: 
  • Year: 

    1976
  • Volume: 

    121
  • Issue: 

    -
  • Pages: 

    295-302
Measures: 
  • Citations: 

    1
  • Views: 

    125
  • Downloads: 

    0
Keywords: 
Abstract: 

Yearly Impact: مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Author(s): 

LIGHT W.G. | WEI E.T.

Journal: 

NATURE

Issue Info: 
  • Year: 

    1977
  • Volume: 

    265
  • Issue: 

    5594
  • Pages: 

    537-539
Measures: 
  • Citations: 

    1
  • Views: 

    175
  • Downloads: 

    0
Keywords: 
Abstract: 

Yearly Impact: مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Author(s): 

BALL P. | LI G.

Journal: 

NATURE

Issue Info: 
  • Year: 

    1992
  • Volume: 

    355
  • Issue: 

    6363
  • Pages: 

    761-766
Measures: 
  • Citations: 

    1
  • Views: 

    132
  • Downloads: 

    0
Keywords: 
Abstract: 

Yearly Impact: مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Issue Info: 
  • Year: 

    2020
  • Volume: 

    8
  • Issue: 

    1 (29)
  • Pages: 

    13-18
Measures: 
  • Citations: 

    0
  • Views: 

    426
  • Downloads: 

    0
Abstract: 

The paper reviews the past 11 years of literature on the application of diode lasers in ATOMIC absorption spectrometry with graphite furnaces (GF), plasmas and flames as atomizers. Experimental arrangements and techniques for powerful absorption measurements as well as the theoretical background are covered. The analytical possibilities of high-resolution spectroscopy, including Dopplerfree techniques for isotope selective measurements and isotope dilution analysis are discussed and various applications of element-selective detection by diode laser ATOMIC absorption in combination with separation techniques, such as liquid (LC) and gas chromatography (GC), and with laser ablation of solid samples, are presented.

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Author(s): 

WIESE W.L. | WEISS A.W.

Journal: 

PHYSICAL REVIEW

Issue Info: 
  • Year: 

    1968
  • Volume: 

    175
  • Issue: 

    1
  • Pages: 

    50-65
Measures: 
  • Citations: 

    1
  • Views: 

    163
  • Downloads: 

    0
Keywords: 
Abstract: 

Yearly Impact: مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Issue Info: 
  • Year: 

    2020
  • Volume: 

    8
  • Issue: 

    2
  • Pages: 

    3-10
Measures: 
  • Citations: 

    0
  • Views: 

    111
  • Downloads: 

    110
Abstract: 

In insulating materials, the accumulation of space CHARGE is regarded as the main source of dielectric breakdown, which depends on their electrical lifetime. Within this work, a bipolar transport CHARGE model is presented to study the phenomenon of electrical breakdown in low density polyethylene used for electrical insulation. Therefore, the sample thickness effect is observed on the CHARGE dynamic and particular interest in the external current density is developed in the dielectric breakdown of the insulator, as a first witness. Distribution of the electric field is displayed by model results besides the net CHARGE density in the insulator before and during the breakdown phenomenon. In fact, these distributions are highly related to the development of the external current density which reflects the breakdown phenomenon.

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