Paul G. Mezey
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(Suggest an Edit or Addition)Paul G. Mezey's Published Works
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)
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