Paul G. Mezey

Paul G. Mezey's AcademicInfluence.com Rankings

Paul G. Mezey

Chemistry

#2268

World Rank

#3154

Historical Rank

Computational Chemistry

#15

World Rank

#15

Historical Rank

chemistry Degrees

Download Badge

Chemistry

Why Is Paul G. Mezey Influential?

(Suggest an Edit or Addition)

(See a Problem?)

Paul G. Mezey's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions (1989) (1302)
Potential Energy Hypersurfaces (1987) (304)
The holographic electron density theorem and quantum similarity measures (1999) (159)
Shape in Chemistry: An Introduction to Molecular Shape and Topology (1993) (150)
Molecular electron density lego approach to molecule building (1993) (142)
The shape of molecular charge distributions: Group theory without symmetry (1987) (116)
Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach (1994) (112)
Catchment region partitioning of energy hypersurfaces, I (1981) (96)
Ab initio quality properties for macromolecules using the ADMA approach (2003) (91)
Macromolecular density matrices and electron densities with adjustable nuclear geometries (1995) (90)
Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach (2002) (90)
Advances in Molecular Similarity (1996) (81)
The Field-Adapted ADMA Approach: Introducing Point Charges (2004) (75)
Heuristic molecular lipophilicity potential (HMLP): A 2D‐QSAR study to LADH of molecular family pyrazole and derivatives (2005) (74)
Quantum similarity measures and Löwdin's transform for approximate density matrices and macromolecular forces (1997) (73)
Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations (1992) (68)
Shape group studies of molecular similarity: Shape groups and shape graphs of molecular contour surfaces (1988) (65)
Functional Groups in Quantum Chemistry (1996) (62)
Quantum chemistry of macromolecular shape (1997) (61)
Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulin (1994) (61)
Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists (1988) (61)
Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths (1980) (59)
Fundamentals of Molecular Similarity (2001) (58)
Similarity analysis in two and three dimensions using lattice animals and polycubes (1992) (58)
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 (1995) (56)
New developments in molecular chirality (1991) (56)
Shape characterization of some molecular model surfaces (1988) (54)
Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields (1988) (51)
Correlation and Localization (1999) (51)
Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment (1999) (51)
A global approach to molecular symmetry: theorems on symmetry relations between ground- and excited-state configurations (1990) (47)
Toward similarity measures for macromolecular bodies: Medla test calculations for substituted benzene systems (1995) (47)
Group theory of shapes of asymmetric biomolecules (1987) (45)
The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d-orbital problem (1982) (45)
Topology of energy hypersurfaces (1982) (45)
The concept of ‘syntopy’ (1990) (44)
Level set topology of the nuclear charge space and the electronic energy functional (1982) (42)
Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry (2005) (42)
Ab initio calculations on 4-substituted styrenes: a theoretical model for the separation and evaluation of field and resonance substituent parameters (1977) (42)
A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond (1977) (41)
Uniform quality Gaussian basis sets (1977) (41)
Generalized chirality and symmetry deficiency (1998) (39)
Shape analysis of macromolecular electron densities (1995) (39)
Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients (1975) (39)
QUANTUM CHEMICAL SHAPE : NEW DENSITY DOMAIN RELATIONS FOR THE TOPOLOGY OF MOLECULAR BODIES, FUNCTIONAL GROUPS, AND CHEMICAL BONDING (1994) (39)
Evaluation of the field-adapted ADMA approach: absolute and relative energies of crambin and derivatives. (2005) (38)
Tying knots around chiral centers: chirality polynomials and conformational invariants for molecules (1986) (38)
Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape-activity relations. (2014) (37)
Lower and upper bounds for the number of critical points on energy hypersurfaces (1981) (37)
A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers (1979) (36)
Molecular similarity and molecular shape changes along reaction paths: a topological analysis and consequences on the Hammond postulate (1989) (36)
Uniform quality constrained gaussian basis sets (1977) (36)
The degree of similarity of three-dimensional bodies: Application to molecular shape analysis (1991) (35)
Shape group studies of molecular similarity and regioselectivity in chemical reactions (1988) (35)
Quantum chemical reaction networks, reaction graphs and the structure of potential energy hypersurfaces (1982) (34)
Ab initio SCF-MO calculations on AlO4 centres in alpha-quartz. I. (1984) (33)
Local-Shape Analysis of Macromolecular Electron Densities (1996) (33)
Classification schemes of nuclear geometries and the concept of chemical structure. Metric spaces of chemical structure sets over potential energy hypersurfaces (1983) (33)
Critical level topology of energy hypersurfaces (1981) (32)
A High-Resolution Shape-Fragment MEDLA Database for Toxicological Shape Analysis of PAHs (1996) (31)
A method for the characterization of molecular conformations (1987) (31)
Use of quantitative shape‐activity relationships to model the photoinduced toxicity of polycyclic aromatic hydrocarbons: Electron density shape features accurately predict toxicity (1998) (30)
The shapes of backbones of chain molecules: Three‐dimensional characterization by spherical shape maps (1992) (30)
A simple relation between nuclear charges and potential surfaces (1985) (30)
The Holographic Principle for Latent Molecular Properties (2001) (29)
The symmetry of electronic energy level sets and total energy relations in the abstract nuclear charge space (1982) (29)
Electronic energy inequalities for isoelectronic molecular systems (1980) (28)
Application of promolecular ASA densities to graphical representation of density functions of macromolecular systems. (2001) (28)
A non-empirical molecular orbital study on loewenstein's rule and zeolite composition (1981) (27)
Density Domain Bonding Topology and Molecular Similarity Measures (1995) (27)
Validity of the Hammond postulate and constraints on general one‐dimensional reaction barriers (1988) (27)
A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers (1975) (26)
Manifold theory of multidimensional potential surfaces (1981) (26)
A method for the characterization of foldings in protein ribbon models. (1990) (26)
The topology of energy hypersurfaces II. Reaction topology in euclidean spaces (1983) (25)
The metric properties of the reduced nuclear configuration space (1984) (25)
Stability and the structures of Nitrogen clusters N10 (2004) (24)
The fundamental syntopy of quasi‐symmetric systems: Geometric criteria and the underlying syntopy of a nuclear configuration space (1993) (24)
Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C2h) (2002) (24)
Molecular similarity measures of conformational changes and electron density deformations (1996) (24)
Diagonalization-free initial guess to SCF calculations for large molecules (2006) (24)
The ground electronic state of silaethylene. An ab initio molecular orbital study of the lower electronic manifold (1976) (23)
Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems (1995) (23)
Theoretical Derivation of Heuristic Molecular Lipophilicity Potential: A Quantum Chemical Description for Molecular Solvation (2005) (23)
Heuristic lipophilicity potential for computer-aided rational drug design (1997) (23)
THE PROOF OF THE METRIC PROPERTIES OF A FUZZY CHIRALITY MEASURE OF MOLECULAR ELECTRON DENSITY CLOUDS (1998) (23)
Methods of molecular shape similarity and topological shape design (1995) (23)
Ab initio calculations on 4-substituted benzoic acids; a further theoretical investigation into the nature of substituent effects in aromatic derivatives (1977) (23)
Dependence of MO shapes on a continuous measure of delocalization (1988) (23)
Non-empirical SCF MO studies on the protonation of biopolymer constituents (1979) (23)
Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. II. H2CS, HFCS, CIFCS, and Cl2CS (1979) (23)
Molecular conformations and molecular shape: A discrete characterization of continua of van der Waals surfaces (1988) (23)
A theoretical study on the stereochemistry and protonation of −:CH2—NO2 (1976) (23)
A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4‐substituted derivatives as H2‐receptor agonists (1991) (22)
Ab initio calculations on sulfur-containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H2S (1982) (22)
Cell‐shedding transformations, equivalence relations, and similarity measures for square‐cell configurations (1997) (22)
A non-empirical SCF-MO study on the conformational properties and asymmetric deformations of dimethyl sulfoxide (1980) (22)
Natural molecular fragments, functional groups, and holographic constraints on electron densities. (2012) (22)
POLYHEDRAL SHAPES OF FUNCTIONAL GROUP DISTRIBUTIONS IN BIOMOLECULES AND RELATED SIMILARITY MEASURES (1998) (21)
Electron density shape analysis of a family of through-space and through-bond interactions. (2014) (21)
5 – Fuzzy Measures of Molecular Shape and Size (1997) (20)
Implementing knot-theoretical characterization methods to analyze the backbone structure of proteins: application to CTF L7/L12 and carboxypeptidase A inhibitor proteins. (1991) (20)
Fuzzy molecular fragments in drug research (1997) (19)
Interrelation between energy-component hypersurfaces (1977) (19)
Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V (1997) (19)
THE RELATIONSHIP BETWEEN SUBSTITUENT EFFECTS ON ENERGY AND ON CHARGE FROM AB INITIO MOLECULAR ORBITAL THEORY (1977) (19)
Iterated similarity sequences and shape ID numbers for molecules (1994) (19)
Predicted high-energy molecules: helical all-nitrogen and helical nitrogen-rich ring clusters. (2005) (19)
Level set topologies and convexity relations for hamiltonians with linear parameters (1982) (19)
A crystallographic structure refinement approach using ab initio quality additive, fuzzy density fragments (1998) (19)
New global constraints on electronic energy hypersurfaces (1986) (18)
The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths (1985) (18)
Uniform quality Gaussian basis sets. II. Multiple optima of small Gaussian basis sets for first row elements (1977) (18)
Semisimilarity of molecular bodies: Scaling–nesting similarity measures (1994) (18)
A global approach to molecular chirality (1991) (18)
Similarity and complexity of the shapes of square-cell configurations (1991) (18)
Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. I. ? 1A1 and ? 3A2 electronic and ? 3A2(b1) vibrational states of F2CS (1978) (18)
Topological shape analysis of chain molecules: An application of the GSTE principle (1993) (18)
Some dimension problems in molecular databases (2009) (18)
Shape group theory of van der Waals surfaces (1989) (17)
Calculations on the singlet-triplet energy separations of silaethylene (1977) (17)
Transition state determination by the X-method (1977) (17)
The effects of optimization and scaling of AO exponents on molecular properties (1977) (17)
Logical Models of Molecular Shapes and Their Families (2001) (17)
Topology of Molecular Shape and Chirality (1989) (17)
The topology of energy hypersurfaces III. The fundamental group of reaction mechanisms on potential energy hypersurfaces (1985) (17)
Optimization and Analysis of Energy Hypersurfaces (1981) (16)
Shape description of conformationally flexible molecules: Application to two‐dimensional conformational problems (1988) (16)
The interdependence and optimization of Gaussian function representations for the fluorine atom (1976) (16)
Reaction topology of excited state potential energy hypersurfaces (1983) (16)
The topology of energy hypersurfaces V. Potential-defying chemical species: a global analysis of vibrational stabilization and destabilization on potential energy hypersurfaces (1985) (16)
A study on universal Gaussian basis sets for first-row atoms (1979) (16)
Non-empirical SCf molecular orbital studies on simple zeolite model systems (1982) (16)
Stable Structures of Nitrogen-Rich Sulfides: S(N3)m (m = 1−4) (2003) (16)
Fractional Simplex Designs for Interaction Screening in Complex Mixtures (2000) (16)
The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles (2006) (16)
Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes (2006) (15)
A molecular geometry invariant property of energy level set boundaries in z space (1983) (15)
Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2‐phenyl pyrimidine (1995) (15)
Comparison of nonlinear transformation methods for electron density approximation (2002) (15)
Molecular Shape Analysis of a Maillard Reaction Intermediate (2001) (15)
A topological characterization for simple molecular surfaces (1988) (15)
Constraints on electronic energy hypersurfaces of higher multiplicities (1984) (15)
Quantum chemical studies on electrophilic addition: Part IV. Reaction of bromine with ethylene (1981) (14)
Potential energy surfaces for the molecular and free radical dissociations of H2CS, F2CS and Cl2CS: An ab initio SCF MO study (1986) (14)
Averaged electron densities for averaged conformations (1998) (14)
Ab initio molecular orbital calculations on thirene: The thermodynamic stability of five C2H2S isomers (1978) (14)
Chirality Measures and Graph Representations (1997) (13)
Shape-similarity analysis of 20 stable conformations of neutral p-alanine (1996) (13)
Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates (1996) (13)
Symmetry and Chirality: Continuous Measures (2002) (13)
Electron, spin and momentum densities and chemical reactivity (2002) (13)
Charge transfer and induced polarization in model peptide–ion complexes (1982) (12)
Shape similarity and shape stability along reaction paths: The case of the PPO OPP isomerization (1992) (12)
Two large‐amplitude motions in triatomic molecules. Force field of the 1B2 (1A′) state of SO2 (1980) (12)
Comparison of potential energy maps and molecular shape invariance maps for two-dimensional conformational problems (1990) (12)
A proof of the metric properties of the symmetric scaling‐nesting dissimilarity measure and related symmetry deficiency measures (1997) (12)
Uniform quality gaussian basis sets for organo-silicon compounds (1977) (12)
Symmetry and periodicity of potential surfaces: a test for multicenter interactions (1988) (12)
Discrete characterization of cross-sections of molecular surfaces (1989) (12)
A relationship between correlation energies and sizes: the series of beryllium- and neon-like ions (1977) (12)
Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces (1990) (12)
Abinitio SCF MO calculations on the reactions of OH radical with pyridine and pyridinium ion (1982) (12)
On the allowed symmetries of all distorted forms of conformers, molecules, and transition structures (1992) (12)
A Relationship between the Sizes and Energies of Atomic Orbitals (1975) (11)
Dimension Concepts and Reduced Dimensions in Toxicological QShAR Databases as Tools for Data Quality Assessment (2001) (11)
A TOPOLOGICAL ANALYSIS OF MOLECULAR SHAPE AND STRUCTURE (1996) (11)
Theoretical conformational analysis of a simple sulphilimine model (1975) (11)
The algebraic structure of quantum-chemical reaction mechanisms (1984) (11)
A general formulation of the “quantum chemical le Chatelier principle” (1984) (11)
Topological Theory of Molecular Conformations (1985) (11)
Chiral and achiral square-cell configurations; the degree of chirality (1991) (11)
Nuclear charges and molecular total energies: A rule on nested reaction globes (1986) (11)
Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene (1977) (11)
A gaussian exponent rule: Z-dependence of optimum gaussian orbital exponents (1978) (11)
Representation of square-cell configurations in the complex plane : tools for the characterization of molecular monolayers and cross sections of molecular surfaces (1992) (11)
A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide (1975) (11)
Substituent effects and local molecular shape correlations. (2014) (11)
Possible Reaction Pathway of HN3 + N5+ and Stability of the Products' Isomers (2002) (11)
On Discrete to Continuum Transformations and the Universal Molecule Model—A Mathematical Chemistry Perspective of Molecular Families (2008) (11)
A Uniqueness Theorem of Molecular Recognition (2001) (11)
Mislow's label paradox, chirality‐preserving conformational changes, and related chirality measures (1998) (10)
A fuzzy‐set approach to functional‐group comparisons based on an asymmetric similarity measure (1999) (10)
Local Electron Densities and Functional Groups in Quantum Chemistry (1999) (10)
A theoretical study of nitrogen-rich phosphorus nitrides P(Nn)m. (2005) (10)
Uniform quality gaussian basis sets for molecular calculations, I. C1 hydrocarbons (1980) (10)
Proof of the Fukui conjecture via resolution of singularities and related methods. IV (2005) (10)
From symmetry to syntopy : a fuzzy-set approach to quasi-symmetric systems (1990) (10)
Rules on chiral and achiral molecular transformations (1995) (10)
Ab initio SCF MO calculations of the potential surfaces of thiocarbonyls. III. Ground state and first excited triplet state of thiourea, (NH2)2CS (1979) (10)
Compensation effects in molecular interactions and the quantum chemical le Chatelier principle. (2015) (10)
Rules on chiral and achiral molecular transformations. II (1995) (10)
Ab initio MO calculation of the Be(23P) + CH4 reaction (1978) (10)
Computational Aspects of Combinatorial Quantum Chemistry (2001) (10)
Relations among functional groups within a stoichiometry: A nuclear configuration space approach (1992) (10)
Experimental and theoretical investigation of the unusual substituent effect of the vinyl group (1980) (10)
Rotation-independent conjugation between a sulphur(IV)-nitrogen double bond and a sulphonyl group (1972) (10)
A quantitative approach to structural similarity from molecular topology of reaction paths (1990) (10)
Analysis of molecular shape changes along reaction paths (1990) (10)
On the inhibition of alcohol dehydrogenase: Shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives (1991) (9)
From Geometrical Molecules to Topological Molecules: A Quantum Mechanical View (1988) (9)
Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces (1989) (9)
Simple lower and upper bounds for isomerization energies (1984) (9)
Network relations on potential surfaces as aids to computer-based quantum-chemical synthesis planning (1984) (9)
Dynamic Shape Analysis of Biomolecules Using Topological Shape Codes (1992) (9)
Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10‐electron hydrides (1993) (9)
The isoelectronic and isoprotonic energy hypersurface and the topology of the nuclear charge space (2009) (9)
Molecular structure and reaction mechanism: A topological approach to quantum chemistry (1983) (9)
Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule (1975) (9)
Theα, β, γ- Hull and theT-hull of a point set: Tools for the analysis of shapes and relative orientations of objects in 3d-space (1991) (9)
Configurational dependence of molecular shape (1992) (9)
The propagation of basis‐set error and geometry optimization in ab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties (1983) (9)
Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites (2005) (9)
A theoretical investigation of the effect of positively charged substituents on product distribution in electrophilic aromatic substitution; evidence for a dominant field effect of the positive poles (1977) (8)
Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+ (2002) (8)
On the Balance of Simplification and Reality in Molecular Modeling of the Electron Density. (2008) (8)
A FUNDAMENTAL RELATION OF MOLECULAR INFORMATICS ON THE INFORMATION-CARRYING PROPERTIES OF DENSITY FUNCTIONS (2007) (8)
Chapter 4 – Theory of Biological Homochirality: Chirality, Symmetry Deficiency, and Electron-Cloud Holography in the Shape Analysis of Biomolecules (1999) (8)
Molecular orbital analysis of the catalytic process of serine proteinases: Effect of environment on protonation of the histidine-aspartate diad of subtilisin (1982) (8)
Treatment of small deformations of polyhedral shapes of functional group distributions in biomolecules (2000) (8)
Three properties of relative shape envelopes of molecular electron density contours (1995) (8)
Molecular similarity and host-guest interactions (1999) (8)
Relations between Computational and Experimental Engineering Approaches to Molecules from Molecular Fragments (1998) (8)
Fuzzy Electron‐Density Fragments as Building Blocks in Crystal‐Engineering Design (2012) (8)
Shape in Quantum Chemistry (1997) (7)
The topology of molecular surfaces and shape graphs (1990) (7)
Non-Visual Molecular Shape Analysis: Shape Changes in Electronic Excitations and Chemical Reactions (1991) (7)
The application of iterative optimization techniques to chemical kinetic data of large random error (1976) (7)
A Study of Maximum Unit-circle Caterpillars - Tools for the Study of the Shape of Adsorption Patterns (1996) (7)
Stable structures of nitrogen-rich sulfides: N3SN4 and S(N4)m (m=1–4) (2003) (7)
Cluster topology and bounds for the electronic energy (1985) (7)
Relations between real molecules through abstract molecules: the reference cluster approach (2015) (7)
Discrete skeletons of continua in the universal molecule model (2012) (7)
Group theory of electrostatic potentials: A tool for quantum chemical drug design (2009) (7)
Global analysis and group theory of reaction mechanisms (1987) (7)
Synthesis reaction pathway of nitrogen-rich ionic compound N7H2+ (2002) (7)
Heuristic lipophilicity potential for computer-aided rational drug design: Optimizations of screening functions and parameters (1998) (7)
Similarities between the effects of configurational changes and applied electric fields on the shape of electron densities (1992) (7)
Molecular Similarity Measures for Assessing Reactivity (1996) (7)
QSAR and the ultimate molecular descriptor: the shape of electron density clouds (2009) (7)
Calculation of the out-of-plane bending coordinates of tetraatomic molecules by the G-matrix method (1981) (7)
Catchment regions as “molecular loges” on potential energy hypersurfaces (1985) (7)
Constant electronic energy trajectories in abstract nuclear charge space and level set topology (1987) (7)
TWO SYMMETRY CONSTRAINTS ON THE IDENTITY AND DEFORMATIONS OF CHEMICAL SPECIES (1995) (7)
Electron density extrapolation along reaction paths (2005) (6)
Computer Aided Drug Design: Some Fundamental Aspects (2000) (6)
Molecular geometry and symmetry from a differential geometry viewpoint (1997) (6)
AB INITIO SCF-MO CALCULATIONS OF FEATURES OF THE LOWEST TRIPLET STATE POTENTIAL SURFACES OF SEVERAL TETRAATOMIC CARBONYL COMPOUNDS (1982) (6)
Algebraic approaches to the shape analysis of biological macromolecules (1992) (6)
The diet transform of lattice patterns, equivalence relations, and similarity measures (1996) (6)
Proton transfer in the ethylene—hydronium ion complex (1985) (6)
Stability of high-energy nitrogen-rich sulfides S(N4)m (2004) (6)
Embedding and characterization of quantum chemical reaction graphs on two-dimensional orientable surfaces (1988) (6)
Rotation-independent conjugation of sulfur-nitrogen bonds (1989) (6)
Molecular fragment shape variation index for functional groups and the holographic properties of electron density (2012) (6)
Dynamic shape analysis of molecules in restricted domains of a configuration space (1993) (6)
A global characterization and similarity analysis of two-dimensional potential energy surfaces (1992) (6)
The instability of the planar structure of carbanion ⊖:CH2-CN (1978) (6)
Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins (2006) (6)
Perturbative upper bounds for the electronic energy of diatomic molecules from level-set boundaries of nuclear charge space (1987) (6)
From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules (1995) (6)
The topology of catchment regions of potential energy hypersurfaces (1999) (6)
Fragmentation Selection Strategies in Linear Scaling Methods (2011) (6)
Linear Scaling Methods Using Additive Fuzzy Density Fragmentation (2011) (6)
Transferability, adjustability, and additivity of fuzzy electron density fragments (2000) (6)
Rydberg and valence-shell transitions in the quartz ultraviolet spectra of aliphatic thiones (1981) (6)
Shape analysis along reaction paths of ring opening reactions (1991) (6)
A convexity relation for the energies of certain polymers of unit cells of different sizes (1987) (6)
NEW SYMMETRY THEOREMS AND SIMILARITY RULES FOR TRANSITION STRUCTURES (1991) (6)
Graph representations of molecular similarity measures based on topological resolution (2005) (6)
Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures (2012) (6)
Abinitio SCF-MO calculations of features of the lowest triplet state potential surfaces of several tetraatomic carbonyl compounds (1982) (6)
Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem (2001) (5)
Shape‐similarity relations based on topological resolution (2000) (5)
Chemical bonding in proteins and other macromolecules (1999) (5)
Hyperspherical coordinate representation of potential surfaces of large molecules (1984) (5)
Rotation about a sulphur(IV)–nitrogen double bond (1971) (5)
AbInitio SCF MO calculations on the reaction of hydroxyl radical with cytosine (1986) (5)
Catchment region partitioning of energy hypersurfaces, I (1981) (5)
Metric Properties of Factor Space of Molecular Shapes (2001) (5)
Mathematical modeling in chemistry (1991) (5)
An energy and shape analysis along reaction paths of chemical reactions. The case of hydrogen-deuterium exchange (1991) (5)
Polarization Gaussian p Functions for the Beryllium Atom: Ab initio Calculations on BeH2 and BeH+ (1975) (5)
Topological Tools for the Study of Families of Reaction Mechanisms: The Fundamental Groups of Potential Surfaces in the Universal Molecule Context (2016) (5)
Dependence of approximate ab initio molecular loge sizes on the quality of basis functions (1979) (5)
A comparison of two group theoretical models of reaction mechanisms on potential surfaces (1985) (4)
Molecular Structure–Reactivity–Toxicity Relationships (2015) (4)
A functorial approach to analogous molecular systems (2019) (4)
Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths (1980) (4)
Fundamental Constraints on Linear Scaling Methods: Relations between the Parts and the Whole in Molecules (2009) (4)
Topological methods of molecular shape analysis: Continuum models and discretization (1998) (4)
A Functional Group Database: A Charge Density – DARC Approach (1998) (4)
Proof of the Fukui conjecture via resolution of singularities and related methods. V (2011) (4)
Topological Model of Reaction Mechanisms (1985) (4)
Vertex mobility of polyhedra (1993) (4)
Theory of reaction mechanisms and molecular design (1986) (4)
Helices of boron-nitrogen hexagons and decagons. A theoretical study. (2008) (4)
Point symmetry groups of all distorted configurations of a molecule form a lattice (1990) (4)
Theoretical study on the structure and stability of some unusual boron-nitrogen helices. (2008) (4)
On the inherited “purity” of certain extrapolated density matrices (2013) (4)
Palindromic Perimeter Codes and Chirality Properties of Polyhexes (1996) (4)
Descriptors of Molecular Shape in 3D (2002) (4)
Chapter 17 – The Theory of Chirality Induction and Chirality Reduction in Biomolecules (2004) (4)
Deformation of electron densities in static external fields : shape group analysis for small molecules (1992) (4)
Regioselectivity of nucleophilic additions to cyclopentadienyliron complexes of substituted benzenes: A novel theoretical approach based on Boltzmann probabilities (1993) (3)
Non-empirical SCF MO studies on the protonation of biopolymer constituents (1981) (3)
Reflection properties of reaction paths in the reduced nuclear configuration space (1987) (3)
Ab initioSCF MO calculations on the reactions of hydroxyl radical with imidazole and monoprotonated imidazole (1985) (3)
Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers (2012) (3)
Approximate eigenvalues of parameter‐dependent systems from boundaries of level sets (1988) (3)
The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model (2017) (3)
Charge densities of atoms of conjugated styryl ketones having activity against L1210 leukemia cells. (1990) (3)
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations (2021) (3)
A measure of roughness of cross sections of molecular surfaces (1991) (3)
A molecular orbital study of triplet state [beryllium.cntdot.ethylene] exciplexes and their reaction hypersurfaces (1987) (3)
NONEMPIRICAL SCF MO STUDIES ON THE PROTONATION OF BIOPOLYMER CONSTITUENTS. III. PROTONATION OF CYTOSINE, THYMINE, AND THEIR TAUTOMERIC FORMS (1982) (3)
An alternative to the “Star Path” enhancement of the ADMA linear scaling method for protein modeling (2017) (3)
Non-empirical SCF MO studies on the protonation of biopolymer constituents (1979) (3)
Proof of the Fukui conjecture via resolution of singularities and related methods. I (2005) (3)
Molecular Similarity, Quantum Topology, and Shape (2003) (3)
Distributions and Averages of Molecular Conformations (2001) (3)
Symmorphy transformations and operators in the repeat spaceXr(q) for additivity problems (1994) (3)
Energy relations between small and large unit cell boron–nitrogen polymer analogues of spiral graphite and nanoneedle structures (2009) (3)
Mathematical Problems of Nuclear Configuration Averaging (2001) (3)
Ab initio calculations on tetramethoxymethane (1988) (3)
Open problems in mathematical chemistry (1989) (2)
Laterally extended spiral graphite analogue boron-nitrogen helices. (2009) (2)
Generalisation of a property of Hamiltonians depending linearly upon a parameter: application to a model of inert gas matrix effect on vibrational spectra (2008) (2)
Group theory of constrained reaction mechanisms (1985) (2)
TheT-hull approach to shape analysis (1995) (2)
Open Culture for Education and Research Environment (2007) (2)
Theoretical Studies on Zeolite Composition and Loewenstein’s Rule (1981) (2)
Charge-conserving electron density averaging for a set of nuclear configurations (2008) (2)
Use of Quantitative Structure-activity Relationship to Model the Photoinduced Toxicity of Anthracene and Oxygenated Anthracenes (2005) (2)
A trigonometrically scaled multiple tiling approach for error reduction of models built from fuzzy fragments (2017) (2)
Two approaches to the concept of chemical species: Relations between potential energy and molecular shape (2009) (2)
T-hull relations for shape envelopes of molecular contours (1996) (2)
Topology and the quantum chemical shape concept (1999) (2)
Molecular Informatics and Topology in Chemistry (2002) (2)
Molecular fragment shape variation index applied to intramolecular interaction studies (2012) (2)
DISCRETE REPRESENTATIONS OF THREE-DIMENSIONAL MOLECULAR BODIES AND THEIR SHAPE CHANGES IN CHEMICAL REACTIONS (1994) (2)
A Topological Analysis of Macromolecular Folding Patterns (1991) (2)
Molecular modeling and the violation of linear scaling principles (2012) (2)
Electronic energy inequalities for isoelectronic molecular systems (1980) (1)
Non-empirical SCF MO studies on the protonation of biopolymer constituents (1981) (1)
The reaction polyhedron and group theory of reaction mechanisms (2009) (1)
A THEORETICAL INVESTIGATION OF THE EFFECT OF POSITIVELY CHARGED SUBSTITUENTS ON PRODUCT DISTRIBUTION IN ELECTROPHILIC AROMATIC SUBSTITUTION, EVIDENCE FOR A DOMINANT FIELD EFFECT OF THE POSITIVE POLES (1977) (1)
Deamination and thiolation of mannich bases derived from conjugated styryl ketones (1990) (1)
Some Conceptual Principles with Mathematical Background for Interdisciplinary Developments in the Sciences and Beyond (2021) (1)
A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes (2019) (1)
The degree of rotation independence of conjugation of S-N bonds. (2005) (1)
Open problems in mathematical chemistry (1989) (1)
A non-empirical SCF MO study on the first triplet state potential energy surfaces and vibrational frequencies of simple thiocarbonyls (1978) (1)
An approach to conformation analysis on multidimensional potential surfaces (2009) (1)
The future and impact of quantum mechanical calculations in the description and characterization of zeolites (1984) (1)
Iterated similarity sequences and factorial level similarities in databases (2017) (1)
Molecular symmetry deficiency and shape déviation measures (2008) (1)
Out-of-Plane Bending Coordinates for Tetraatomic Molecules (1981) (1)
Decomposition and fragmentation principles in computational chemistry (2015) (1)
Inequalities and homotopy relations in reaction topology (2009) (1)
Stable Structures of Nitrogen-Rich Sulfides: S(N3)m (m = 1—4) (2003) (1)
Universality and the Role of Limitations Influencing Interdisciplinary Scientific and Cultural Advances (2021) (1)
The T‐hull approach to transformations of discrete point sets to continua and shape transformations between discontinuous objects using alpha‐hulls (2000) (1)
Rules on chiral and achiral molecular transformations. II (1995) (1)
The differentiable manifold model of quantum-chemical reaction networks (2009) (1)
The role of shape analysis in drug design (1989) (1)
The Role of Paradox in the Development of Interdisciplinary Scientific and Cultural Advances (2021) (1)
Shape — Data Processing in the Natural Sciences and Technology (1996) (1)
Local and Global Similarities of Molecules : Electron Density Theorems , Computational Aspects , and Applications (2000) (1)
Quantum Chemistry of Non-Bonded Interactions, Self-Avoiding Isodensity Contours and the Low Density Glue Bonding in Proteins (2006) (1)
Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters (2005) (1)
New rules on potential surface topology and critical point search (1993) (1)
A Theoretical Study of Nitrogen‐Rich Phosphorus Nitrides P(Nn)m (2005) (0)
Editorial foreword (1993) (0)
Relative Local Convexity Approaches for Accessibility Studies of Molecular Regions (1998) (0)
Unexpected expectation values for latent molecular properties (2012) (0)
Board of the Referees (2004) (0)
Topological methods in chemistry, by R.E. Merrifield and H.E. Simmons, Wiley Interscience, New York, 1989. pp. 233 + ix pp. Price: $35.00 (1991) (0)
Stability and Properties of Polyhelicenes and Anellated Fused‐Ring Carbon Helices: Models Toward Helical Graphites. (2005) (0)
Computational Quantum Chemistry Design ofNanospirals and Nanoneedles (2006) (0)
Shape Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of Molecules (2018) (0)
Molecular Graphs as the Essence of All Molecular Models – A Molecular Physics Perspective (2006) (0)
OF THE STRUCTURE OF DINAPHTHYL DERIVATIVES (1981) (0)
Size Measures of Molecular Electron Densities – From the Smith Measure of Electron Pairs to Local and Global Macromolecular Measures (2006) (0)
The Literacy of Creativity -The Emergent Dynamics Beyond Expectations- (2020) (0)
Molecular modeling: An open invitation for applied mathematics (2013) (0)
A wavefunction model to chemical bonding (2021) (0)
T‐Hulls, Discretization, and Partially Ordered Sets in Molecular Shape Analysis (2009) (0)
A NON-EMPIRICAL SCF MO STUDY ON THE GROUND STATE AND FIRST TRIPLET STATE POTENTIAL ENERGY SURFACES OF SIMPLE THIOCARBONYLS (1979) (0)
Editorial Foreword (1993) (0)
Editorial foreword (1991) (0)
Holographic principles of molecular structure and electron density calculations (2005) (0)
AB INITIO SCF MO CALCULATIONS OF THE POTENTIAL SURFACES OF THIOCARBONYLS. II. ETHANETHIAL, THIOFORMYL FLUORIDE, CARBONOTHIOIC CHLORIDE FLUORIDE, A D CARBONOTHIOIC DICHLORIDE (1979) (0)
On the Relative Measures of the Degrees of Chirality and General Asymmetry (2017) (0)
Alternative algebraic approaches in quantum chemistry (2015) (0)
On the dimension dependence of the level of optimality of certain multidimensional sampling strategies (2017) (0)
Theoretical Study of the Potential Energy Surfaces of Nitrogen‐Rich Ion N4H2F+. (2002) (0)
Quantitative measures of molecular similarity (drug design) (1989) (0)
Editorial foreword (1993) (0)
Open Culture for Scientific Dissemination and Cross-Disciplinary Education (2005) (0)
AB INITIO SCF MO CALCULATIONS OF THE POTENTIAL SURFACES OF THIOCARBONYLS. III. ROUND STATE AND FIRST EXCITED TRIPLET STATE OF THIOUREA, (NH2)2CS (1979) (0)
Editorial Foreword (1991) (0)
Mathematical Studies on Structural Chemistry (2017) (0)
Density extrapolation in conformational domains using a reference density matrix and explicit overlap matrix dependence (2010) (0)
Editorial foreword (1992) (0)
Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment. (1999) (0)
Introduction (1987) (0)
Proof of the Fukui conjecture via resolution of singularities and related methods. II $$^{\star}$$ (2005) (0)
A THEORETICAL STUDY ON THE CONFORMATIONAL PROPERTIES AND GEOMETRICAL DEFORMATIONS OF DIMETHYL SULFOXIDE (1979) (0)
Open problems in mathematical chemistry: problem 2 (1989) (0)
A conjecture on the change of electronic density of a molecule under an isotropic dilatation of the nuclear geometry (1991) (0)
Editorial foreword (1992) (0)
Editorial foreword (1998) (0)

This paper list is powered by the following services:

What Schools Are Affiliated With Paul G. Mezey?

Paul G. Mezey is affiliated with the following schools:

Memorial University of Newfoundland
Kyoto University
University of Saskatchewan

Paul G. Mezey's Academic­Influence.com Rankings

Why Is Paul G. Mezey Influential?

Paul G. Mezey's Published Works

Published Works

What Schools Are Affiliated With Paul G. Mezey?

Paul G. Mezey's AcademicInfluence.com Rankings