(Q35079209)

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Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis

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scholarly article

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Europe PubMed Central

PubMed publication ID

6 August 2017

Improving the accuracy of Density Functional Theory (DFT) calculation for homolysis bond dissociation energies of Y-NO bond: generalized regression neural network based on grey relational analysis and principal component analysis (English)

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

principal component analysis

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density functional theory

1 reference

based on heuristic

inferred from title

author name string

Hong Zhi Li

1

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Wei Tao

2

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Ting Gao

3

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

Hui Li

4

1 reference

Europe PubMed Central

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6 August 2017

Ying Hua Lu

5

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6 August 2017

Zhong Min Su

6

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6 August 2017

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publication date

1 April 2011

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6 August 2017

International Journal of Molecular Sciences

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6 August 2017

12

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PubMed publication ID

6 August 2017

4

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Europe PubMed Central

PubMed publication ID

6 August 2017

2242-2261

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

copyright license

Creative Commons Attribution 4.0 International

1 April 2011

1 reference

April 2022 Public Data File from Crossref

copyright status

0 references

Neural network approach to quantum-chemistry data: accurate prediction of density functional theory energies

1 reference

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Development of density functionals for thermochemical kinetics

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Comparison of predictive ability of water solubility QSPR models generated by MLR, PLS and ANN methods

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Nitric oxide release accounts for the biological activity of endothelium-derived relaxing factor

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Biosynthesis and metabolism of endothelium-derived nitric oxide

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Nitric oxide: physiology, pathophysiology, and pharmacology

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1 reference

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8 July 2018

NO affinities of s-nitrosothiols: a direct experimental and computational investigation of RS-NO bond dissociation energies

1 reference

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21 January 2018

Determination of N-NO bond dissociation energies of N-methyl-N-nitrosobenzenesulfonamides in acetonitrile and application in the mechanism analyses on NO transfer

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Establishment of the C-NO bond dissociation energy scale in solution and its application in analyzing the trend of NO transfer from C-nitroso compound to thiols.

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The X1 method for accurate and efficient prediction of heats of formation

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Improving the B3LYP bond energies by using the X1 method

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Improving the accuracy of density-functional theory calculation: the genetic algorithm and neural network approach.

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Wavelet neural network (WNN) approach for calibration model building based on gasoline near infrared (NIR) spectra

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Dissimilatory Nitrite and Nitric Oxide Reductases

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The first O-NO bond energy scale in solution: heterolytic and homolytic cleavage enthalpies of O-nitrosyl carboxylate compounds

1 reference

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A Critical Appraisal of the Evolution of N-Nitrosoureas as Anticancer Drugs

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12 December 2020

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inferred from PubMed ID database lookup

N-NO bond dissociation energies of N-nitroso diphenylamine derivatives (or analogues) and their radical anions: implications for the effect of reductive electron transfer on N-NO bond activation and for the mechanisms of NO transfer to nitranions

1 reference

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mechanism and driving force of NO transfer from S-nitrosothiol to cobalt(II) porphyrin: a detailed thermodynamic and kinetic study

1 reference

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12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.3390/IJMS12042242

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PMC publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

6 August 2017

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