(Q33496904)

27 July 2017

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

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density functional theory

27 July 2017

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Roman M Balabin

1

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author name string

Ekaterina I Lomakina

series ordinal

2

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PubMed ID

19708729

27 July 2017

language of work or name

English

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publication date

1 August 2009

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Journal of Chemical Physics

27 July 2017

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27 July 2017

131

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27 July 2017

7

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27 July 2017

074104

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Molecular Electronic-Structure Theory

27 July 2017

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

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Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

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Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules

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Recent advances on the role of topological indices in drug discovery research.

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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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Semiempirical quantum chemical method and artificial neural networks applied for lambdamax computation of some azo dyes.

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Counter-propagation artificial neural network as a tool for the independent variable selection: structure-mutagenicity study on aromatic amines.

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Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human alpha1-acid glycoprotein.

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Application of ab initio theory to QSAR study of 1,4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures

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DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations

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Prediction of polyamide properties using quantum-chemical methods and BP artificial neural networks.

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Calculation of polyamides melting point by quantum-chemical method and BP artificial neural networks

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Parametrization of analytic interatomic potential functions using neural networks

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Theoretical investigation of the dissociation dynamics of vibrationally excited vinyl bromide on an ab initio potential-energy surface obtained using modified novelty sampling and feedforward neural networks. II. Numerical application of the method

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Cis-->trans, trans-->cis isomerizations and N-O bond dissociation of nitrous acid (HONO) on an ab initio potential surface obtained by novelty sampling and feed-forward neural network fitting.

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Molecular dynamics investigations of the dissociation of SiO2 on an ab initio potential energy surface obtained using neural network methods.

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Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Density-functional thermochemistry. III. The role of exact exchange

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Development of density functionals for thermochemical kinetics

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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

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Enthalpy difference between conformations of normal alkanes: Raman spectroscopy study of n-pentane and n-butane

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Polar (acyclic) isomer of formic acid dimer: gas-phase Raman spectroscopy study and thermodynamic parameters

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Intermolecular dispersion interactions of normal alkanes with rare gas atoms: van der Waals complexes of n-pentane with helium, neon, and argon

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

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Motor oil classification by base stock and viscosity based on near infrared (NIR) spectroscopy data

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Capabilities of near Infrared Spectroscopy for the Determination of Petroleum Macromolecule Content in Aromatic Solutions

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Polarization of Fluorescence of Asphaltene Containing Systems

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Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

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21 January 2018

Identifiers

DOI

10.1063/1.3206326

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27 July 2017

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PubMed ID

19708729