Identification of hindered internal rotational mode for complex chemical species: A data mining approach with multivariate logistic regression model

[1]  W. Heisenberg,et al.  Zur Quantentheorie der Molekeln , 1924 .

[2]  K. Pitzer Thermodynamic Functions for Molecules Having Restricted Internal Rotations , 1937 .

[3]  K. Pitzer,et al.  Thermodynamic Functions for Molecules with Internal Rotation , 1941 .

[4]  Kenneth S. Pitzer,et al.  Energy Levels and Thermodynamic Functions for Molecules with Internal Rotation. III. Compound Rotation , 1949 .

[5]  Rina Dechter,et al.  Generalized best-first search strategies and the optimality of A* , 1985, JACM.

[6]  Donald G. Truhlar,et al.  A simple approximation for the vibrational partition function of a hindered internal rotation , 1991 .

[7]  R. Flagan,et al.  The hindered rotor density-of-states interpolation function , 1997 .

[8]  L. Radom,et al.  Ab initio statistical thermodynamical models for the computation of third-law entropies , 1997 .

[9]  Philippe Y. Ayala,et al.  Identification and treatment of internal rotation in normal mode vibrational analysis , 1998 .

[10]  Donald G. Truhlar,et al.  Statistical thermodynamics of bond torsional modes , 2000 .

[11]  Jim Pfaendtner,et al.  The 1-D hindered rotor approximation , 2007 .

[12]  M. L. Strekalov Partition function of the hindered rotor: Analytical solutions , 2009 .

[13]  M. L. Strekalov Energy levels and partition functions of internal rotation: Analytical approximations , 2009 .

[14]  Gaël Varoquaux,et al.  Scikit-learn: Machine Learning in Python , 2011, J. Mach. Learn. Res..

[15]  Lam Huynh,et al.  Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction , 2014, Structural Chemistry.

[16]  John B. O. Mitchell Machine learning methods in chemoinformatics , 2014, Wiley interdisciplinary reviews. Computational molecular science.

[17]  Thong Nguyen-Minh Le,et al.  Multi-Species Multi-Channel (MSMC): An Ab Initio-based Parallel Thermodynamic and Kinetic Code for Complex Chemical Systems , 2015 .

[18]  T. Le,et al.  Algorithm for auto-generation of hindered internal rotation parameters for complex chemical systems , 2017 .

[19]  Data for the identification of hindered internal rotational mode for complex chemical species , 2017 .