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Theoretical and Computational Research in the 21st Century

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AM1 Calculation
Arterial Diseases
BHCP
blood flow modeling
Breviary of Quantum Computation
Casson Fluid
Category=PBW
Category=PNR
Category=UY
Chemical Potential
Classical Charged Particles in Arbitrary Motion
Constant External Potential
Electrophilicity Index
Embedding Capacity
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flow
frontier
fukui
function
Global Softness
hard
Hard Hard Interactions
Heat Conduction Problem
HOMO-LUMO Gap
HSAB principle
HSV Color Space
image steganography techniques
local
Local Hardness
Local Softness
Magnetic Field
Molecular Orbital
molecular orbital theory
On the Operator Exp( 2 Λ (P + Q))
orbital
PA
Parent Artery
porphyrin donor site prediction
quantum chemical descriptors
Quantum Computational Studies on Porphycene
Quantum Gates
rate
RGB Color Space
Second Order Linear Differential Equation in Its Exact Form
Secret Image
semi-empirical methods
Shear Stress
Soft Soft Interactions
softness
volumetric
Volumetric Fl Ow Rate

Product details

  • ISBN 9781774633489
  • Weight: 453g
  • Dimensions: 152 x 229mm
  • Publication Date: 31 Mar 2021
  • Publisher: Apple Academic Press Inc.
  • Publication City/Country: CA
  • Product Form: Paperback
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Description

This book focuses mainly on the recent developments of all types of theoretical, mathematical, and computational conceptions, as well as modelling and simulation of specific research themes covering all scientific and technical disciplines from chemistry, physics, and engineering to biology and medicine. The book contains timely reviews and research covering fundamental and applied research aspects in all disciplines of natural sciences, including their historical representations and philosophical perspectives.

The book discusses the fact that the largest and smallest values of the fukui function and local softness do not necessarily correspond to the softness and hardness regions of the molecules such as porphyrins. The authors have adopted two popular calculation procedures for this venture. One is the very old Hückel molecular orbital calculation, and the other is one of best semi-empirical AM-1 procedures for such systems. Our finding is that neither the fukui functions nor the local softnesses can predict the preferred donor sites of porphyrins toward metal ions.

About

Nazmul Islam, PhD, is a professor at the Department of Basic Sciences & Humanities at Techno Global-Balurghat in Balurghat, D. Dinajpur, India. He is editor-in-chief of The SciTech, Journal of Science & Technology, and Signpost Open Access Journal of Theoretical Sciences. He is also an editorial board member and reviewer for many international journals. He was named a Top 100 Scientists 2012 by International Biographical Centre, Cambridge, England, along with other notable designations. He is the author of several books and book chapters and teaches courses in chemistry, computer and computer applications, and engineering chemistry.