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

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study ofn-Pentane andn-Butane

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Polar (Acyclic) Isomer of Formic Acid Dimer: Gas-Phase Raman Spectroscopy Study and Thermodynamic Parameters

(2009) Roman M. Balabin   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2008) Roman M. Balabin   CHEMICAL PHYSICS

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

(2008) Roman M. Balabin et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Quantitative structure–property relationships for the reactivity parameters of acrylate monomers

(2008) Xinliang Yu et al.   EUROPEAN POLYMER JOURNAL

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

(2008) Roman M. Balabin et al.   FUEL

Improving the B3LYP bond energies by using the X1 method

(2008) Jianming Wu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

(2008) Shijun Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

Parametrization of analytic interatomic potential functions using neural networks

(2008) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Monte Carlo configuration interaction predictions for the electronic spectra of Ne, CH2, C2, N2, and H2O compared to full configuration interaction calculations

(2008) W. Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization of Fluorescence of Asphaltene Containing Systems

(2008) R. Z. Syunyaev et al.   JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY

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

(2008) Xinliang Yu et al.   JOURNAL OF MOLECULAR MODELING

Artificial neural networks analysis used to evaluate the molecular interactions between selected drugs and human α1-acid glycoprotein

(2008) Adam Buciński et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Prediction of the dielectric dissipation factor tanδ of polymers with an ANN model based on the DFT calculation

(2008) Xinliang Yu et al.   REACTIVE & FUNCTIONAL POLYMERS

Petroleum resins adsorption onto quartz sand: Near infrared (NIR) spectroscopy study

(2007) Roman M. Balabin et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE