P. Mezey

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The topology of molecular surfaces and shape graphs

P. Mezey, 1990 .

A method for the characterization of foldings in protein ribbon models.

P. Mezey, G. Arteca, 1990, Journal of molecular graphics.

New global constraints on electronic energy hypersurfaces

P. Mezey, 1986 .

Electronic energy inequalities for isoelectronic molecular systems

P. Mezey, 1980 .

Representation of square-cell configurations in the complex plane : tools for the characterization of molecular monolayers and cross sections of molecular surfaces

Paul G. Mezey, P. Duane Walker, P. Mezey, 1992 .

The diet transform of lattice patterns, equivalence relations, and similarity measures

P. Mezey, F. Harary, 1996 .

Cell‐shedding transformations, equivalence relations, and similarity measures for square‐cell configurations

P. Mezey, F. Harary, 1997 .

Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients

P. Mezey, I. Csizmadia, R. Kari, 1975 .

Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach

Paul G. Mezey, Thomas E. Exner, P. Mezey, 2002 .

The Field-Adapted ADMA Approach: Introducing Point Charges

Paul G. Mezey, Thomas E. Exner, P. Mezey, 2004 .

Diagonalization-free initial guess to SCF calculations for large molecules

P. Mezey, P. Surján, Zsolt Szekeres, 2006 .

Quantum chemistry of macromolecular shape

Paul G. Mezey, P. Mezey, 1997 .

Potential Energy Hypersurfaces

Paul G. Mezey, P. Mezey, 1987 .

On the Balance of Simplification and Reality in Molecular Modeling of the Electron Density.

P. Mezey, Jenna L. Wang, Peter Warburton, 2008, Journal of chemical theory and computation.

Ab initio SCF-MO calculations on AlO4 centres in alpha-quartz. I.

Paul G. Mezey, John A. Weil, P. Mezey, 1984 .

Electron density shape analysis of a family of through-space and through-bond interactions.

P. Mezey, Peter Warburton, Z. Antal, 2014, Physical chemistry chemical physics : PCCP.

Linear Scaling Methods Using Additive Fuzzy Density Fragmentation

P. Mezey, 2011 .

Configurational dependence of molecular shape

P. Mezey, G. Arteca, 1992 .

Implementing knot-theoretical characterization methods to analyze the backbone structure of proteins: application to CTF L7/L12 and carboxypeptidase A inhibitor proteins.

P. Mezey, O. Tapia, G. Arteca, 1991, Journal of molecular graphics.

Symmetry and Chirality: Continuous Measures

P. Mezey, H. Hel-Or, D. Avnir, 2002 .

Charge transfer and induced polarization in model peptide–ion complexes

P. Mezey, S. Suhai, G. Re, 1982 .

Dynamic Shape Analysis of Biomolecules Using Topological Shape Codes

P. Mezey, 1992 .

Chiral and achiral square-cell configurations; the degree of chirality

P. Mezey, F. Harary, 1991 .

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1989 .

Chapter 17 – The Theory of Chirality Induction and Chirality Reduction in Biomolecules

P. Mezey, 2004 .

Non-Visual Molecular Shape Analysis: Shape Changes in Electronic Excitations and Chemical Reactions

P. Mezey, 1991 .

Substituent effects and local molecular shape correlations.

P. Mezey, Z. Antal, 2014, Physical chemistry chemical physics : PCCP.

Heuristic lipophilicity potential for computer-aided rational drug design: Optimizations of screening functions and parameters

Qishi Du, Paul G. Mezey, P. Mezey, 1998, J. Comput. Aided Mol. Des..

Computational Quantum Chemistry Design ofNanospirals and Nanoneedles

P. Mezey, 2006 .

Compensation effects in molecular interactions and the quantum chemical le Chatelier principle.

P. Mezey, 2015, The journal of physical chemistry. A.

Out-of-Plane Bending Coordinates for Tetraatomic Molecules

P. Mezey, R. P. Steer, A. Kapur, 1981 .

A theoretical study of nitrogen-rich phosphorus nitrides P(Nn)m.

P. Mezey, Lijie Wang, Peter Warburton, 2005, The journal of physical chemistry. A.

Stability and the structures of Nitrogen clusters N10

P. Mezey, M. Zgierski, Li Jie Wang, 2004 .

Molecular fragment shape variation index for functional groups and the holographic properties of electron density

P. Mezey, 2012, Journal of Mathematical Chemistry.

Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers

P. Mezey, Eva Simon, 2012, Journal of Mathematical Chemistry.

Unexpected expectation values for latent molecular properties

P. Mezey, 2012, Journal of Mathematical Chemistry.

Charge-conserving electron density averaging for a set of nuclear configurations

P. Mezey, 2008 .

Logical Models of Molecular Shapes and Their Families

P. Mezey, É. Jakó, A. Frolov, 2001 .

P. Mezey, 1999 .

Relative Local Convexity Approaches for Accessibility Studies of Molecular Regions

P. Mezey, P. Tufféry, S. Hazout, 1998 .

Fuzzy molecular fragments in drug research

P. Mezey, P. Walker, 1997 .

Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape-activity relations.

P. Mezey, 2014, Accounts of chemical research.

Some dimension problems in molecular databases

P. Mezey, 2009 .

The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model

Paul G. Mezey, P. Mezey, 2017 .

Fundamental Constraints on Linear Scaling Methods: Relations between the Parts and the Whole in Molecules

P. Mezey, 2009 .

On Discrete to Continuum Transformations and the Universal Molecule Model—A Mathematical Chemistry Perspective of Molecular Families

P. Mezey, 2008 .

A FUNDAMENTAL RELATION OF MOLECULAR INFORMATICS ON THE INFORMATION-CARRYING PROPERTIES OF DENSITY FUNCTIONS

P. Mezey, 2007 .

A Uniqueness Theorem of Molecular Recognition

P. Mezey, 2001 .

The Holographic Principle for Latent Molecular Properties

P. Mezey, 2001 .

Computational Aspects of Combinatorial Quantum Chemistry

P. Mezey, 2001 .

Local Electron Densities and Functional Groups in Quantum Chemistry

P. Mezey, 1999 .

Cluster topology and bounds for the electronic energy

P. Mezey, 1985 .

Simple lower and upper bounds for isomerization energies

P. Mezey, 1984 .

A molecular geometry invariant property of energy level set boundaries in z space

P. Mezey, 1983 .

Ab initio calculations on 4-substituted styrenes: a theoretical model for the separation and evaluation of field and resonance substituent parameters

P. Mezey, W. Reynolds, G. Hamer, 1977 .

Correlation and Localization

D. L. Cooper, N. H. March, P. Mezey, 1999 .

Chapter 4 – Theory of Biological Homochirality: Chirality, Symmetry Deficiency, and Electron-Cloud Holography in the Shape Analysis of Biomolecules

P. Mezey, 1999 .

Discrete characterization of cross-sections of molecular surfaces

P. Mezey, G. Arteca, 1989 .

A method for the characterization of molecular conformations

P. Mezey, G. Arteca, 1987 .

Topology of energy hypersurfaces

P. Mezey, 1982 .

A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond

P. Mezey, I. Csizmadia, A. C. Hopkinson, 1977 .

Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures

P. Mezey, Eva Simon, 2012, Theoretical Chemistry Accounts.

Quantum chemical studies on electrophilic addition: Part IV. Reaction of bromine with ethylene

P. Mezey, R. Poirier, I. Csizmadia, 1981 .

Point symmetry groups of all distorted configurations of a molecule form a lattice

P. Mezey, 1990 .

Non-empirical SCF MO studies on the protonation of biopolymer constituents

P. Mezey, J. Ladik, E. Hass, 1981, Theoretica chimica acta.

Non-empirical SCF MO studies on the protonation of biopolymer constituents

P. Mezey, S. Suhai, S. Suhai, 1979 .

Ab initio MO calculation of the Be(23P) + CH4 reaction

P. Mezey, F. Bernardi, I. Csizmadia, 1978 .

A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide

P. Mezey, I. Csizmadia, R. Kari, 1975 .

Dependence of approximate ab initio molecular loge sizes on the quality of basis functions

P. Mezey, I. Csizmadia, R. Daudel, 1979 .

The instability of the planar structure of carbanion ⊖:CH2-CN

P. Mezey, M. Robb, I. Csizmadia, 1978 .

Calculations on the singlet-triplet energy separations of silaethylene

P. Mezey, M. Robb, I. Csizmadia, 1977 .

Theoretical conformational analysis of a simple sulphilimine model

P. Mezey, I. Csizmadia, G. Theodorakopoulos, 1975 .

Non-empirical SCf molecular orbital studies on simple zeolite model systems

P. Mezey, P. Plath, E. Hass, 1982 .

A non-empirical molecular orbital study on loewenstein's rule and zeolite composition

P. Mezey, P. Plath, E. Hass, 1981 .

Theoretical Studies on Zeolite Composition and Loewenstein’s Rule

P. Mezey, P. Plath, E. Hass, 1981 .

Ab initio molecular orbital calculations on thirene: The thermodynamic stability of five C2H2S isomers

P. Mezey, F. Bernardi, L. Csizmadia, 1978 .

The effects of optimization and scaling of AO exponents on molecular properties

P. Mezey, I. Csizmadia, R. Kari, 1977 .

A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers

P. Mezey, I. Csizmadia, J. Goddard, 1975 .

Symmetry and periodicity of potential surfaces: a test for multicenter interactions

P. Mezey, 1988 .

Catchment region partitioning of energy hypersurfaces, I

P. Mezey, 1981, Theoretica chimica acta.

On the inhibition of alcohol dehydrogenase: Shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives

Gustavo A. Arteca, Paul G. Mezey, Isabel Rozas, 1991 .

P. Mezey, 2000 .

Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene

P. Mezey, I. Csizmadia, G. Schmid, 1977 .

A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers

Paul G. Mezey, Janos Ladik, P. Mezey, 1979 .

Chirality Measures and Graph Representations

P. Mezey, 1997 .

Vertex mobility of polyhedra

Keith F. Taylor, P. Mezey, Xincai Luo, 1993 .

Potential energy surfaces for the molecular and free radical dissociations of H2CS, F2CS and Cl2CS: An ab initio SCF MO study

P. Mezey, A. Bruno, B. Simard, 1986 .

The thioketone–enethiol tautomerism of aliphatic thiocarbonyls: An ab initio study

P. Mezey, A. Bruno, R. P. Steer, 1983 .

Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. I. ? 1A1 and ? 3A2 electronic and ? 3A2(b1) vibrational states of F2CS

P. Mezey, R. P. Steer, A. Kapur, 1978 .

A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions

Paul G. Mezey, János Pipek, P. Mezey, 1989 .

Molecular structure and reaction mechanism: A topological approach to quantum chemistry

P. Mezey, 1983 .

Uniform quality Gaussian basis sets

P. Mezey, I. Csizmadia, R. Kari, 1977 .

Ab initioSCF MO calculations on the reactions of hydroxyl radical with imidazole and monoprotonated imidazole

P. Mezey, W. L. Waltz, Beverley G. Eatock, 1985 .

The concept of ‘syntopy’

Paul G. Mezey, Jean Maruani, P. Mezey, 1990 .

Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins

P. Mezey, Lijie Wang, S. Arimoto, 2006 .

Generalized chirality and symmetry deficiency

Paul G. Mezey, P. Mezey, 1998 .

New developments in molecular chirality

P. Mezey, 1991 .

A fuzzy‐set approach to functional‐group comparisons based on an asymmetric similarity measure

P. Mezey, G. Maggiora, 1999 .

THE RELATIONSHIP BETWEEN SUBSTITUENT EFFECTS ON ENERGY AND ON CHARGE FROM AB INITIO MOLECULAR ORBITAL THEORY

P. Mezey, R. Taft, W. Reynolds, 1977 .

Regioselectivity of nucleophilic additions to cyclopentadienyliron complexes of substituted benzenes: A novel theoretical approach based on Boltzmann probabilities

P. Mezey, G. Arteca, Chunhao Zhang, 1993 .

Ab initio calculations on 4-substituted benzoic acids; a further theoretical investigation into the nature of substituent effects in aromatic derivatives

P. Mezey, W. Reynolds, 1977 .

Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule

P. Mezey, I. Csizmadia, K. Yates, 1975 .

Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

P. Mezey, 1980 .

P. Mezey, 2021, Theoretical Chemistry Accounts.

Topological Tools for the Study of Families of Reaction Mechanisms: The Fundamental Groups of Potential Surfaces in the Universal Molecule Context

P. Mezey, 2016 .

Decomposition and fragmentation principles in computational chemistry

Paul G. Mezey, P. Mezey, 2015 .

Relations between real molecules through abstract molecules: the reference cluster approach

P. Mezey, 2015, Theoretical Chemistry Accounts.

Energy relations between small and large unit cell boron–nitrogen polymer analogues of spiral graphite and nanoneedle structures

P. Mezey, 2009 .

P. Mezey, P. Walker, M. Ramek, 1996 .

Heuristic molecular lipophilicity potential (HMLP): A 2D‐QSAR study to LADH of molecular family pyrazole and derivatives

Kuo-Chen Chou, Qishi Du, Paul G. Mezey, 2005, J. Comput. Chem..

Synthesis reaction pathway of nitrogen-rich ionic compound N7H2+

P. Mezey, Li Jie Wang, 2002 .

Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites

Lijie Wang, Paul G. Mezey, Zsolt Szekeres, 2005, J. Chem. Inf. Model..

Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes

Paul G. Mezey, Gerald H. Lushington, Jenna L. Wang, 2006, J. Chem. Inf. Model..

Molecular orbital analysis of the catalytic process of serine proteinases: Effect of environment on protonation of the histidine-aspartate diad of subtilisin

P. Mezey, L. Polgár, A. Kapur, 1982 .

Molecular conformations and molecular shape: A discrete characterization of continua of van der Waals surfaces

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1988 .

Approximate eigenvalues of parameter‐dependent systems from boundaries of level sets

P. Mezey, G. Arteca, 1988 .

Perturbative upper bounds for the electronic energy of diatomic molecules from level-set boundaries of nuclear charge space

P. Mezey, G. Arteca, 1987 .

A wavefunction model to chemical bonding

P. Mezey, G. Náray‐Szabó, 2021, International Journal of Quantum Chemistry.

An alternative to the “Star Path” enhancement of the ADMA linear scaling method for protein modeling

Paul G. Mezey, Zoltan Antal, P. Mezey, 2017, J. Comput. Chem..

Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry

P. Mezey, T. Exner, Zsolt Szekeres, 2005 .

Shape in Quantum Chemistry

Paul G. Mezey, P. Mezey, 1997 .

From Geometrical Molecules to Topological Molecules: A Quantum Mechanical View

P. Mezey, 1988 .

A global characterization and similarity analysis of two-dimensional potential energy surfaces

Paul G. Mezey, P. Mezey, Xincai Luo, 1992 .

Advances in Molecular Similarity

Paul G. Mezey, Ramón Carbó, P. Mezey, 1996 .

Mathematical Studies on Structural Chemistry

P. Mezey, 2017 .

Natural molecular fragments, functional groups, and holographic constraints on electron densities.

P. Mezey, 2012, Physical chemistry chemical physics : PCCP.

Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment

Paul G. Mezey, P. Mezey, 1999, J. Chem. Inf. Comput. Sci..

The holographic electron density theorem and quantum similarity measures

Paul G. Mezey, P. Mezey, 1999 .

The Role of Paradox in the Development of Interdisciplinary Scientific and Cultural Advances

P. Mezey, M. Murase, 2021, Creative Complex Systems.

The topology of energy hypersurfaces V. Potential-defying chemical species: a global analysis of vibrational stabilization and destabilization on potential energy hypersurfaces

P. Mezey, 1985 .

Topological Theory of Molecular Conformations

P. Mezey, 1985 .

Constant electronic energy trajectories in abstract nuclear charge space and level set topology

P. Mezey, G. Arteca, 1987 .

Paul G. Mezey, P. Mezey, 1992 .

Local-Shape Analysis of Macromolecular Electron Densities

Paul G. Mezey, P. Mezey, 1996 .

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1992 .

A quantitative approach to structural similarity from molecular topology of reaction paths

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1990 .

The ground electronic state of silaethylene. An ab initio molecular orbital study of the lower electronic manifold

P. Mezey, I. Csizmadia, O. Strausz, 1976 .

Functional Groups in Quantum Chemistry

Paul G. Mezey, P. Mezey, 1996 .

Catchment region partitioning of energy hypersurfaces, I

Paul G. Mezey, P. Mezey, 1981 .

THE PROOF OF THE METRIC PROPERTIES OF A FUZZY CHIRALITY MEASURE OF MOLECULAR ELECTRON DENSITY CLOUDS

P. Mezey, 1998 .

5 – Fuzzy Measures of Molecular Shape and Size

Paul G. Mezey, P. Mezey, 1997 .

The fundamental syntopy of quasi‐symmetric systems: Geometric criteria and the underlying syntopy of a nuclear configuration space

P. Mezey, J. Maruani, 1993 .

Optimization and Analysis of Energy Hypersurfaces

P. Mezey, 1981 .

Fuzzy Electron‐Density Fragments as Building Blocks in Crystal‐Engineering Design

P. Mezey, 2012 .

QSAR and the ultimate molecular descriptor: the shape of electron density clouds

P. Mezey, 2009 .

Evaluation of the field-adapted ADMA approach: absolute and relative energies of crambin and derivatives.

P. Mezey, T. Exner, 2005, Physical chemistry chemical physics : PCCP.

Electron density extrapolation along reaction paths

P. Mezey, 2005 .

P. Mezey, 2003 .

Ab initio quality properties for macromolecules using the ADMA approach

Paul G. Mezey, Thomas E. Exner, P. Mezey, 2003, J. Comput. Chem..

Dimension Concepts and Reduced Dimensions in Toxicological QShAR Databases as Tools for Data Quality Assessment

Paul G. Mezey, Peter L. Warburton, E. Jako, 2001 .

Application of promolecular ASA densities to graphical representation of density functions of macromolecular systems.

X Gironés, R Carbó-Dorca, P G Mezey, 2001, Journal of molecular graphics & modelling.

Relations between Computational and Experimental Engineering Approaches to Molecules from Molecular Fragments

Paul G. Mezey, P. Mezey, 1998 .

A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes

Paul G. Mezey, Zoltan Antal, P. Mezey, 2019, J. Comput. Methods Sci. Eng..

On the inherited “purity” of certain extrapolated density matrices

P. Mezey, 2013 .

Fragmentation Selection Strategies in Linear Scaling Methods

P. Mezey, Zsolt Szekeres, 2011 .

Transferability, adjustability, and additivity of fuzzy electron density fragments

Paul G. Mezey, P. Mezey, 2000 .

Chemical bonding in proteins and other macromolecules

Paul G. Mezey, P. Mezey, 1999 .

Mislow's label paradox, chirality‐preserving conformational changes, and related chirality measures

P. Mezey, 1998 .

POLYHEDRAL SHAPES OF FUNCTIONAL GROUP DISTRIBUTIONS IN BIOMOLECULES AND RELATED SIMILARITY MEASURES

Keith F. Taylor, P. Mezey, K. Fukui, 1998 .

Paul G. Mezey, P. Mezey, 1996 .

A new computational microscope for molecules: High resolution MEDLA images of taxol and HIV-1 protease, using additive electron density fragmentation principles and fuzzy set methods

Paul G. Mezey, P. Duane Walker, P. Mezey, 1995 .

Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems

Paul G. Mezey, Mark A. Johnson, P. Duane Walker, 1995, J. Chem. Inf. Comput. Sci..

Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach

Paul G. Mezey, P. Duane Walker, P. Mezey, 1994 .

Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulin

Paul G. Mezey, P. Duane Walker, P. Mezey, 1994 .

Paul G. Mezey, P. Mezey, 1994 .

QUANTUM CHEMICAL SHAPE : NEW DENSITY DOMAIN RELATIONS FOR THE TOPOLOGY OF MOLECULAR BODIES, FUNCTIONAL GROUPS, AND CHEMICAL BONDING

Paul G. Mezey, P. Mezey, 1994 .

Paul G. Mezey, P. Mezey, 1994, J. Chem. Inf. Comput. Sci..

Topological shape analysis of chain molecules: An application of the GSTE principle

Paul G. Mezey, P. Mezey, 1993 .

Molecular electron density lego approach to molecule building

Paul G. Mezey, P. Duane Walker, P. Mezey, 1993 .

Shape in Chemistry: An Introduction to Molecular Shape and Topology

Paul G. Mezey, P. Mezey, 1993 .

Paul G. Mezey, P. Mezey, 1992, J. Chem. Inf. Comput. Sci..

Relations among functional groups within a stoichiometry: A nuclear configuration space approach

Paul G. Mezey, Jacques-Emile Dubois, P. Mezey, 1992 .

The degree of similarity of three-dimensional bodies: Application to molecular shape analysis

Paul G. Mezey, P. Mezey, 1991 .

Frank Harary, Paul G. Mezey, P. Mezey, 1991 .

Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields

Paul G. Mezey, P. Mezey, 1988 .

Shape group studies of molecular similarity: Shape groups and shape graphs of molecular contour surfaces

Paul G. Mezey, P. Mezey, 1988 .

Shape group studies of molecular similarity and regioselectivity in chemical reactions

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1988 .

Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists

Gustavo A. Arteca, Paul G. Mezey, Mark Hermsmeier, 1988 .

The shape of molecular charge distributions: Group theory without symmetry

Paul G. Mezey, P. Mezey, 1987 .

Group theory of shapes of asymmetric biomolecules

Paul G. Mezey, P. Mezey, 1987 .

Classification schemes of nuclear geometries and the concept of chemical structure. Metric spaces of chemical structure sets over potential energy hypersurfaces

P. Mezey, 1983 .

Methods of molecular shape similarity and topological shape design

P. Mezey, P. G. Mezey, 1995 .

Density Domain Bonding Topology and Molecular Similarity Measures

Paul G. Mezey, P. Mezey, 1995 .

NEW SYMMETRY THEOREMS AND SIMILARITY RULES FOR TRANSITION STRUCTURES

Paul G. Mezey, P. Mezey, 1991 .

From symmetry to syntopy : a fuzzy-set approach to quasi-symmetric systems

P. Mezey, J. Maruani, 1990 .

Stability and Properties of Polyhelicenes and Anellated Fused‐Ring Carbon Helices: Models Toward Helical Graphites.

P. Mezey, P. Surján, Lijie Wang, 2005 .

Mathematical Problems of Nuclear Configuration Averaging

P. Mezey, Zsolt Szekeres, 2001 .

Comparison of nonlinear transformation methods for electron density approximation

Paul G. Mezey, Thomas E. Exner, P. Mezey, 2002 .

Paul G. Mezey, P. Duane Walker, P. Mezey, 1995, J. Comput. Chem..

Macromolecular density matrices and electron densities with adjustable nuclear geometries

Paul G. Mezey, P. Mezey, 1995 .

Shape analysis of macromolecular electron densities

Paul G. Mezey, P. Mezey, 1995 .

Paul G. Mezey, P. Mezey, 1997 .

A non-empirical SCF-MO study on the conformational properties and asymmetric deformations of dimethyl sulfoxide

P. Mezey, A. Kapur, 1980 .

Two large‐amplitude motions in triatomic molecules. Force field of the 1B2 (1A′) state of SO2

P. Mezey, C. R. Rao, 1980 .

Topology and the quantum chemical shape concept

P. Mezey, 1999 .

Molecular geometry and symmetry from a differential geometry viewpoint

Paul G. Mezey, P. Mezey, Zbigniew Zimpel, 1997 .

Paul G. Mezey, P. Mezey, 1996 .

Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates

Paul G. Mezey, P. Mezey, 1996, J. Chem. Inf. Comput. Sci..

Analysis of molecular shape changes along reaction paths

P. Mezey, G. Arteca, 1990 .

Validity of the Hammond postulate and constraints on general one‐dimensional reaction barriers

P. Mezey, G. Arteca, 1988 .

Shape characterization of some molecular model surfaces

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1988 .

The metric properties of the reduced nuclear configuration space

P. Mezey, 1984 .

Shape group theory of van der Waals surfaces

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1989 .

A measure of roughness of cross sections of molecular surfaces

P. Mezey, G. Arteca, 1991 .

A topological characterization for simple molecular surfaces

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1988 .

Interrelation between energy-component hypersurfaces

Paul G. Mezey, P. Mezey, 1977 .

On the Relative Measures of the Degrees of Chirality and General Asymmetry

P. Mezey, 2017 .

Tying knots around chiral centers: chirality polynomials and conformational invariants for molecules

Paul G. Mezey, P. Mezey, 1986 .

Averaged electron densities for averaged conformations

P. Mezey, Paul G. Mezey, 1998, J. Comput. Chem..

Distributions and Averages of Molecular Conformations

Paul G. Mezey, P. Mezey, 2001, Comput. Chem..

A proof of the metric properties of the symmetric scaling‐nesting dissimilarity measure and related symmetry deficiency measures

P. Mezey, 1997 .

A global approach to molecular chirality

P. Mezey, 1991 .

Manifold theory of multidimensional potential surfaces

P. Mezey, 1981 .

The topology of energy hypersurfaces II. Reaction topology in euclidean spaces

P. Mezey, 1983 .

Transition state determination by the X-method

M. R. Peterson, P. Mezey, I. Csizmadia, 1977 .

Descriptors of Molecular Shape in 3D

P. Mezey, 2002 .

A crystallographic structure refinement approach using ab initio quality additive, fuzzy density fragments

Paul G. Mezey, P. Mezey, 1998 .

Uniform quality gaussian basis sets for organo-silicon compounds

P. Mezey, I. Csizmadia, G. Theodorakopoulos, 1977 .

Rules on chiral and achiral molecular transformations. II

Paul G. Mezey, P. Mezey, 1995 .

A global approach to molecular symmetry: theorems on symmetry relations between ground- and excited-state configurations

P. Mezey, 1990 .

Fundamentals of Molecular Similarity

Paul G. Mezey, Ramon Carbó-Dorca, Xavier Gironés, 2001 .

Paul G. Mezey, P. Mezey, 2017, J. Comput. Methods Sci. Eng..

Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. III. Ground state and first excited triplet state of thiourea, (NH2)2CS

P. Mezey, R. P. Steer, A. Kapur, 1979 .

Shape analysis along reaction paths of ring opening reactions

P. Mezey, G. Arteca, Xincai Luo, 1991 .

Rotation about a sulphur(IV)–nitrogen double bond

P. Mezey, Á. Kucsman, 1971 .

Deformation of electron densities in static external fields : shape group analysis for small molecules

P. Mezey, G. Arteca, 1992 .

Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10‐electron hydrides

Gustavo A. Arteca, Paul G. Mezey, P. Duane Walker, 1993, J. Comput. Chem..

Use of quantitative shape‐activity relationships to model the photoinduced toxicity of polycyclic aromatic hydrocarbons: Electron density shape features accurately predict toxicity

Paul G. Mezey, Peter L. Warburton, P. Duane Walker, 1998 .

Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons

P. Mezey, R. Poirier, I. Csizmadia, 1980 .

Group theory of electrostatic potentials: A tool for quantum chemical drug design

P. Mezey, 2009 .

Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths

P. Mezey, 1980 .

The differentiable manifold model of quantum-chemical reaction networks

P. Mezey, 2009 .

An approach to conformation analysis on multidimensional potential surfaces

P. Mezey, 2009 .

The isoelectronic and isoprotonic energy hypersurface and the topology of the nuclear charge space

P. Mezey, 2009 .

Theory of reaction mechanisms and molecular design

P. Mezey, 1986 .

The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths

P. Mezey, 1985 .

Quantum chemical reaction networks, reaction graphs and the structure of potential energy hypersurfaces

Paul G. Mezey, P. Mezey, 1982 .

Lower and upper bounds for the number of critical points on energy hypersurfaces

P. Mezey, 1981 .

Critical level topology of energy hypersurfaces

P. Mezey, 1981 .

Electronic energy inequalities for isoelectronic molecular systems

P. Mezey, 1980 .

From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules

P. Mezey, 1995 .

The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d-orbital problem

P. Mezey, E. Haas, 1982 .

The symmetry of electronic energy level sets and total energy relations in the abstract nuclear charge space

P. Mezey, 1982 .

Level set topology of the nuclear charge space and the electronic energy functional

P. Mezey, 1982 .

Level set topologies and convexity relations for hamiltonians with linear parameters

P. Mezey, 1982 .

Variable atomic radii based on some approximate configurational invariance and transferability properties of the electron density

Naomi D. Grant, P. Mezey, G. Arteca, 1991 .

Palindromic Perimeter Codes and Chirality Properties of Polyhexes

Paul G. Mezey, Milan Randic, P. Mezey, 1996, J. Chem. Inf. Comput. Sci..

Rotation-independent conjugation between a sulphur(IV)-nitrogen double bond and a sulphonyl group

P. Mezey, Á. Kucsman, 1972 .

Rules on the changes of approximate symmetry measures along reaction paths

P. Mezey, P. G. Mezey, 2006 .

Mathematical modeling in chemistry

P. Mezey, 1991 .

Two approaches to the concept of chemical species: Relations between potential energy and molecular shape

P. Mezey, G. Arteca, 2009 .

The shapes of backbones of chain molecules: Three‐dimensional characterization by spherical shape maps

Gustavo A. Arteca, Paul G. Mezey, P. Mezey, 1992 .

Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. II. H2CS, HFCS, CIFCS, and Cl2CS

P. Mezey, R. P. Steer, A. Kapur, 1979 .

Fractional Simplex Designs for Interaction Screening in Complex Mixtures

P G Mezey, P. Mezey, B. McConkey, 2000, Biometrics.

Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V

Keith F. Taylor, P. Mezey, P. Zizler, 1997 .

Embedding and characterization of quantum chemical reaction graphs on two-dimensional orientable surfaces

Frank Harary, Paul G. Mezey, P. Mezey, 1988, Discret. Appl. Math..

Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2‐phenyl pyrimidine

Paul G. Mezey, Mark A. Johnson, P. Duane Walker, 1995, J. Comput. Chem..

A complete shape characterization for molecular charge densities represented by Gaussian‐type functions

Gustavo A. Arteca, Paul G. Mezey, P. Duane Walker, 1991 .

OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES

V. A. Nefedov, P. Mezey, H. Schaefer, 1981 .

A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4‐substituted derivatives as H2‐receptor agonists

P. Mezey, G. Arteca, A. Hernández-Laguna, 1991 .

A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree–Fock equations

P. Mezey, O. Strausz, R. K. Gosavi, 1980 .

Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces

P. Mezey, 1989 .

Symmorphy transformations and operators in the repeat spaceXr(q) for additivity problems

P. Mezey, S. Arimoto, 1994 .

Linear-Scaling Techniques in Computational Chemistry and Physics

Robert Zaleśny, P. Mezey, R. Zaleśny, 2011 .

A new chiral feature in α‐helical domains of proteins

Kuo-Chen Chou, Paul G. Mezey, G. M. Maggiora, 1990 .

A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs

Paul G. Mezey, P. Duane Walker, Peter Warburton, 1996, J. Chem. Inf. Comput. Sci..

Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C2h)

P. Mezey, Peter Warburton, Li Jie Wang, 2002 .