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Psychometric Performance of Clinician- and Patient-Reported Outcome Measures in Surgically Treated Thoracic Myelopathy: A Multicenter Prospective Study. [PDF]

Global Spine J
Kato S, Kawamura N, Yamato Y, Iizuka Y, Takigawa T, Hongo M, Takami M, Takahashi S, Takahashi J, Fukui M, Sekiguchi M, Ikegami S, Hashizume H, Chikuda H, Watanabe K, Kanchiku T, Kanayama M, Ito Y.   +17 more
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A PROPERTY OF FUKUI'S EXTREMAL FUNCTION

A PROPERTY OF FUKUI'S EXTREMAL FUNCTION
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Quantum mechanical and spectroscopic (FT-IR, FT-Raman,1H,13C NMR, UV-Vis) studies, NBO, NLO, HOMO, LUMO and Fukui function analysis of 5-Methoxy-1H-benzo[d]imidazole-2(3H)-thione by DFT studies

Journal of Molecular Structure, 2017
Theoretical analysis of the molecular structure, spectroscopic (FT-IR, FT-Raman, 1 H, 13 C NMR, UV-Vis) studies, and thermodynamic characteristics of 5-Methoxy-1H-benzo[ d ]imidazole-2(3H)-thione (5MBIT) molecule were done by DFT/B3LYP using 6-311++G(d ...
S Muthu
exaly   +2 more sources

On the analysis of the Fukui function

, 2023
In this chapter we review the fundamentals and some applications of the Fukui Function. This was defined almost 40 years ago by Robert Parr in a fantastic example of how density-functional-theory provides a formal framework for chemical reactivity ...
P. Fuentealba, C. Cárdenas
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A comparative study to predict regioselectivity, electrophilicity and nucleophilicity with Fukui function and Hirshfeld charge

Theoretical Chemistry Accounts, 2019
Shubin Liu, Pratim Kumar Chattaraj, Chunying Rong   +2 more
exaly   +2 more sources

Topological Analysis of the Fukui Function

Challenges and Advances in Computational Chemistry and Physics, 2016
Carlos Cárdenas, William Tiznado, P Fuentealba   +2 more
exaly   +2 more sources

Computational, Reactivity, Fukui Function, Molecular Docking, and Spectroscopic Studies of a Novel (E)-1-Benzyl-3-(2-(Pyrindin-2-yl)Hydrazono)Indolin-2-One

Polycyclic aromatic compounds (Print), 2023
(E)-1-benzyl-3-(2-pyridine-2-yl)hydrazono)indolin-2-one (BPHI), an aromatic moiety, were subjected to a collection of theoretical studies with the help of the Gaussian 09, GaussView 6.0, and Multiwfn-3.8 packages of software. Its molecular geometry, bond
D. Divya, Venkatesan Srinivasan, A. Prabakaran, C. Uma Maheswari, T. Rajamani, S. Muthu   +5 more
semanticscholar   +1 more source

New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

Journal of Molecular Modeling, 2019
Jesus Sanchez Marquez
exaly   +2 more sources

Semiempirical Approach to the Fukui Function Analysis of Uric Acid under Different pH Conditions.

Journal of Physical Chemistry A, 2023
Analytic Fukui functions calculated at a first-principles level are combined with experimental pKa values and the calculation of tautomerization energies to obtain the effective regioselectivity of uric acid toward electron-transfer reactions under ...
Roberto E Fontanini, R. Flores-Moreno, Bernardo Zuniga-Gutierrez, S. Kaya, K. Katin, M. Maslov, A. Kochaev   +6 more
semanticscholar   +1 more source

DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone

, 2021
Parkinson’s disease is a neurodegenerative disorder that damages the nervous system. The treatment of this disease is carried using tolcapone as a drug combination with Levodopa.
Antony Danish Isravel, Jebasingh Kores Jeyaraj, Sasitha Thangasamy, W. John   +3 more
semanticscholar   +1 more source