A Comparison of Neural Networks versus Quantum Mechanics for Inorganic Systems. - Thomas R. Cundari; Eddie W. Moody (J. Chem. Inf. Comput. Sci., 1997)

Computational study of methane activation by mercury(II) complexes. - Thomas R. Cundari; Akihiko Yoshikawa (J. Comput. Chem., 1998)

Molecular Modeling of Catalysts and Catalytic Reactions. - Thomas R. Cundari; Jun Deng; Wentao Fu; Thomas R. Klinckman; Akihiko Yoshikawa (J. Chem. Inf. Comput. Sci., 1998)

Modeling Lanthanide Coordination Complexes. Comparison of Semiempirical and Classical Methods. - Thomas R. Cundari; L. C. Saunders (J. Chem. Inf. Comput. Sci., 1998)

PM3(tm) Analysis of Transition-Metal Complexes. - Thomas R. Cundari; Jun Deng (J. Chem. Inf. Comput. Sci., 1999)

Structural Analysis of Transition Metal -X Substituent Interactions. Toward the Use of Soft Computing Methods for Catalyst Modeling. - Thomas R. Cundari; Jun Deng; Horia F. Pop; Costel Sârbu (J. Chem. Inf. Comput. Sci., 2000)

Modeling Intermolecular Effects on Nonlinear Optical Properties of Transition-Metal Complexes. An Effective Core Potential Study. - Thomas R. Cundari; Henry A. Kurtz; Tie Zhou (J. Chem. Inf. Comput. Sci., 2001)

Database Mining Using Soft Computing Techniques. An Integrated Neural Network-Fuzzy Logic-Genetic Algorithm Approach. - Thomas R. Cundari; Marco Russo (J. Chem. Inf. Comput. Sci., 2001)

Robust Fuzzy Principal Component Analysis (FPCA). A Comparative Study Concerning Interaction of Carbon-Hydrogen Bonds with Molybdenum-Oxo Bonds. - Thomas R. Cundari; Costel Sârbu; Horia F. Pop (J. Chem. Inf. Comput. Sci., 2002)

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition Metals. - Corneliu Buda; Abul B. Kazi; Adriana Dinescu; Thomas R. Cundari (J. Chem. Inf. Model., 2005)

CO2-Formatics: How Do Proteins Bind Carbon Dioxide? - Thomas R. Cundari; Angela K. Wilson; Michael L. Drummond; Hector Emanuel Gonzalez; Kameron R. Jorgensen; Stacy Payne; Jordan Braunfeld; Margarita De Jesus; Vanessa M. Johnson (J. Chem. Inf. Model., 2009)

Density Functional Study of Methane Activation by Frustrated Lewis Pairs with Group 13 Trihalides and Group 15 Pentahalides and a Machine Learning Analysis of Their Barrier Heights. - Ignacio Migliaro; Thomas R. Cundari (J. Chem. Inf. Model., 2020)