Embedding and characterization of quantum chemical reaction graphs on two-dimensional orientable surfaces. - Frank Harary; Paul G. Mezey (Discret. Appl. Math., 1988)

Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations. - Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1992)

Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10-electron hydrides. - P. Duane Walker; Gustavo A. Arteca; Paul G. Mezey (J. Comput. Chem., 1993)

The T-Hull Approach to Shape Analysis. - Paul G. Mezey (CCCG, 1994)

Iterated similarity sequences and shape ID numbers for molecules. - Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1994)

Toward Similarity Measures for Macromolecular Bodies: MEDLA Test Calculations for Substituted Benzene Systems. - P. Duane Walker; Paul G. Mezey (J. Comput. Chem., 1995)

Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine. - P. Duane Walker; Paul G. Mezey; Gerald M. Maggiora; Mark A. Johnson; James D. Petke (J. Comput. Chem., 1995)

Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems. - P. Duane Walker; Gerald M. Maggiora; Mark A. Johnson; James D. Petke; Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1995)

A Study of Maximum Unit-circle Caterpillars - Tools for the Study of the Shape of Adsorption Patterns. - Frank Harary; William Randolph; Paul G. Mezey (Discret. Appl. Math., 1996)

Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates. - Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1996)

A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs. - Paul G. Mezey; Zhigniew Zimpel; Peter Warburton; P. Duane Walker; Donald G. Irvine; D. George Dixon; Bruce M. Greenberg (J. Chem. Inf. Comput. Sci., 1996)

Palindromic Perimeter Codes and Chirality Properties of Polyhexes. - Milan Randic; Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1996)

Heuristic lipophilicity potential for computer-aided rational drug design. - Qishi Du; Gustavo A. Arteca; Paul G. Mezey (J. Comput. Aided Mol. Des., 1997)

Topological methods of molecular shape analysis: Continuum models and discretization. - Paul G. Mezey (Discrete Mathematical Chemistry, 1998)

Heuristic lipophilicity potential for computer-aided rational drug design: Optimizations of screening functions and parameters. - Qishi Du; Paul G. Mezey (J. Comput. Aided Mol. Des., 1998)

Averaged electron densities for averaged conformations. - Paul G. Mezey (J. Comput. Chem., 1998)

Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment. - Paul G. Mezey (J. Chem. Inf. Comput. Sci., 1999)

Distributions and Averages of Molecular Conformations. - Paul G. Mezey (Comput. Chem., 2001)

Ab initio quality properties for macromolecules using the ADMA approach. - Thomas E. Exner; Paul G. Mezey (J. Comput. Chem., 2003)

Heuristic molecular lipophilicity potential (HMLP): A 2D-QSAR study to LADH of molecular family pyrazole and derivatives. - Qishi Du; Paul G. Mezey; Kuo-Chen Chou (J. Comput. Chem., 2005)

Theoretical Derivation of Heuristic Molecular Lipophilicity Potential: A Quantum Chemical Description for Molecular Solvation. - Qishi Du; Peng-Jun Liu; Paul G. Mezey (J. Chem. Inf. Model., 2005)

Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites. - Lijie Wang; Peter Warburton; Zsolt Szekeres; Peter Surjan; Paul G. Mezey (J. Chem. Inf. Model., 2005)

Graph representations of molecular similarity measures based on topological resolution. - Paul G. Mezey (J. Comput. Methods Sci. Eng., 2005)

Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes. - Jenna L. Wang; Gerald H. Lushington; Paul G. Mezey (J. Chem. Inf. Model., 2006)

The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles. - Jenna L. Wang; Paul G. Mezey (J. Chem. Inf. Model., 2006)

On the dimension dependence of the level of optimality of certain multidimensional sampling strategies. - Paul G. Mezey (J. Comput. Methods Sci. Eng., 2016)

Iterated similarity sequences and factorial level similarities in databases. - Paul G. Mezey (J. Comput. Methods Sci. Eng., 2016)

A trigonometrically scaled multiple tiling approach for error reduction of models built from fuzzy fragments. - Paul G. Mezey (J. Comput. Methods Sci. Eng., 2016)

An alternative to the "Star Path" enhancement of the ADMA linear scaling method for protein modeling. - Paul G. Mezey; Zoltan Antal (J. Comput. Chem., 2017)

A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes. - Zoltan Antal; Paul G. Mezey (J. Comput. Methods Sci. Eng., 2019)