Kick–Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00605 ◽

2021 ◽

Author(s):

Osvaldo Yañez ◽

Rodrigo Báez-Grez ◽

Diego Inostroza ◽

Ricardo Pino-Rios ◽

Walter A. Rabanal-León ◽

...

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Fukui Function

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Spectroscopic (FT-IR, NMR, UV-Vis, fluorescence) and DFT studies (molecular structure, IR and NMR spectral assignments, NBO and Fukui function) of Schiff bases derived from 2-chloro-3-quinolinecarboxaldehyde

Журнал структурной химии ◽

10.26902/jsc20180613 ◽

2018 ◽

Vol 59 (6) ◽

Keyword(s):

Molecular Structure ◽

Schiff Bases ◽

Fukui Function ◽

Dft Studies ◽

Ft Ir

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CGU: An Algorithm for Molecular Structure Prediction

Large-Scale Optimization with Applications - The IMA Volumes in Mathematics and its Applications ◽

10.1007/978-1-4612-0693-4_1 ◽

1997 ◽

pp. 1-21 ◽

Cited By ~ 12

Author(s):

K. A. Dill ◽

A. T. Phillips ◽

J. B. Rosen

Keyword(s):

Molecular Structure ◽

Structure Prediction

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Molecular structure, FT-IR and UV-Vis spectra, NBO, NPA and Fukui function analysis of (E)-2-((4-bromophenylimino)methyl)-3-methoxyphenol

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273316095085 ◽

2016 ◽

Vol 72 (a1) ◽

pp. s330-s330

Author(s):

Zeynep Demirciogˇlu ◽

Orhan Büyükgüngör ◽

Çigˇdem Albayrak Kaştaş

Keyword(s):

Molecular Structure ◽

Function Analysis ◽

Fukui Function ◽

Ft Ir

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Challenges of continuous global optimization in molecular structure prediction

European Journal of Operational Research ◽

10.1016/j.ejor.2005.08.033 ◽

2007 ◽

Vol 181 (3) ◽

pp. 1198-1213 ◽

Cited By ~ 8

Author(s):

Gleb Beliakov ◽

Kieran F. Lim

Keyword(s):

Molecular Structure ◽

Global Optimization ◽

Structure Prediction ◽

Continuous Global Optimization

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Crystal structure determination and ab initio molecular structure prediction for exo,exo-α-P4Se3(CN)2 , the first phosphorus selenide cyanide

Journal of the Chemical Society Dalton Transactions ◽

10.1039/a604230i ◽

1997 ◽

pp. 81-88 ◽

Cited By ~ 8

Author(s):

Bruce W. Tattershall ◽

Emma L. Sandham ◽

William Clegg

Keyword(s):

Molecular Structure ◽

Crystal Structure ◽

Ab Initio ◽

Structure Determination ◽

Structure Prediction ◽

Crystal Structure Determination

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Computational Method for Molecular Structure Prediction and Visualization of Target Protein Molecule

International Journal of Pure & Applied Bioscience ◽

10.18782/2320-7051.2266 ◽

2016 ◽

Vol 4 (2) ◽

pp. 336-339

Author(s):

Anil K. Singh ◽

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Protein Molecule ◽

Computational Method ◽

Target Protein

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Convex Global Underestimation for Molecular Structure Prediction

Nonconvex Optimization and Its Applications - From Local to Global Optimization ◽

10.1007/978-1-4757-5284-7_1 ◽

2001 ◽

pp. 1-18 ◽

Cited By ~ 8

Author(s):

A. T. Phillips ◽

J. B. Rosen ◽

K. A. Dill

Keyword(s):

Molecular Structure ◽

Structure Prediction

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New approaches in molecular structure prediction

Biophysical Chemistry ◽

10.1016/0301-4622(95)00120-4 ◽

1996 ◽

Vol 59 (1-2) ◽

pp. 1-32 ◽

Cited By ~ 47

Author(s):

Gerald Böhm

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

New Approaches

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Simple Structure Prediction? Use Of Crystallographic Data To Aid Design And Prediction Of Molecular Structure Using Molecular ModellingTechniques

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767300027252 ◽

2000 ◽

Vol 56 (s1) ◽

pp. s345-s345

Author(s):

A. Parkin ◽

D. Coventry ◽

R. A. Coxall ◽

S. Parsons ◽

P. A. Tasker

Keyword(s):

Molecular Structure ◽

Structure Prediction ◽

Simple Structure ◽

Crystallographic Data

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Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory

Chemical Data Collections ◽

10.1016/j.cdc.2019.100291 ◽

2019 ◽

Vol 24 ◽

pp. 100291 ◽

Cited By ~ 3

Author(s):

K.R. Santhy ◽

M. Daniel Sweetlin ◽

S. Muthu ◽

Christina Susan Abraham ◽

M. Raja

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Density Functional ◽

Fukui Function ◽

Functional Theory ◽

Ft Ir ◽

Homo Lumo ◽

Ft Raman ◽

Methyl Pyridine

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