#107816 Overall Influence

Mathematical chemist

Paul G. Mezey is a Hungarian-Canadian mathematical chemist. He was the Canada Research Chair in Scientific Modeling and Simulation in the Department of Chemistry at the Memorial University of Newfoundland. He retired from Memorial University in 2018.

Source: Wikipedia- A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions
- Molecular electron density Lego approach to molecule building
- The holographic electron density theorem and quantum similarity measures
- The shape of molecular charge distributions: Group theory without symmetry
- Catchment region partitioning of energy hypersurfaces, I
- Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach
- Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach
- Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths
- Ab initioquality properties for macromolecules using the ADMA approach
- Macromolecular density matrices and electron densities with adjustable nuclear geometries
- Molecular electron density Lego approach to molecule building
- The holographic electron density theorem and quantum similarity measures
- The shape of molecular charge distributions: Group theory without symmetry
- Catchment region partitioning of energy hypersurfaces, I
- Ab Initio Quality Electron Densities for Proteins: A MEDLA Approach
- Ab Initio-Quality Electrostatic Potentials for Proteins: An Application of the ADMA Approach
- Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths
- Ab initioquality properties for macromolecules using the ADMA approach
- Macromolecular density matrices and electron densities with adjustable nuclear geometries
- The Field-Adapted ADMA Approach: Introducing Point Charges
- Shape group studies of molecular similarity: Shape groups and shape graphs of molecular contour surfaces
- Shape-similarity measures for molecular bodies: A 3D topological approach to quantitative shape-activity relations
- Quantum similarity measures and L�wdin's transform for approximate density matrices and macromolecular forces
- Quantum chemistry of macromolecular shape
- Shape group studies of molecular similarity: relative shapes of Van der Waals and electrostatic potential surfaces of nicotinic agonists
- Realistic, detailed images of proteins and tertiary structure elements: ab initio quality electron density calculations for bovine insulin
- Functional Groups in Quantum Chemistry
- 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
- Shape characterization of some molecular model surfaces
- Topology of energy hypersurfaces
- Group theory of shapes of asymmetric biomolecules
- Global and local relative convexity and oriented relative convexity; application to molecular shapes in external fields
- The propagation of basis set error and geometry optimization in ab initio calculations. A statistical analysis of the sulfur d‐orbital problem
- Toward similarity measures for macromolecular bodies: Medla test calculations for substituted benzene systems
- A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers
- Ab initio calculations on 4-substituted styrenes: a theoretical model for the separation and evaluation of field and resonance substituent parameters
- Similarity analysis in two and three dimensions using lattice animals and polycubes
- A method for the characterization of molecular conformations
- A global approach to molecular symmetry: theorems on symmetry relations between ground- and excited-state configurations
- Uniform quality Gaussian basis sets
- Ab initio SCF-MO calculations on AlO4 centres in alpha-quartz. I.
- The concept of ‘syntopy’
- Level set topology of the nuclear charge space and the electronic energy functional
- Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment
- Quantum chemical shape: new density domain relations for the topology of molecular bodies, functional groups, and chemical bonding
- Molecular similarity and molecular shape changes along reaction paths: a topological analysis and consequences on the Hammond postulate
- Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients
- Evaluation of the field-adapted ADMA approach: absolute and relative energies of crambin and derivatives
- Quantum chemical reaction networks, reaction graphs and the structure of potential energy hypersurfaces
- Uniform quality constrained gaussian basis sets
- Fuzzy fragment selection strategies, basis set dependence and HF-DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry
- A nonempirical molecular orbital study on the acidity of the carbon–hydrogen bond
- The shapes of backbones of chain molecules: Three-dimensional characterization by spherical shape maps
- Critical level topology of energy hypersurfaces
- Lower and upper bounds for the number of critical points on energy hypersurfaces
- Non-empirical SCF MO studies on the protonation of biopolymer constituents
- Shape analysis of macromolecular electron densities
- Shape group studies of molecular similarity and regioselectivity in chemical reactions
- Shape group studies of molecular similarity and regioselectivity in chemical reactions
- A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers
- The degree of similarity of three-dimensional bodies: Application to molecular shape analysis
- Classification schemes of nuclear geometries and the concept of chemical structure. Metric spaces of chemical structure sets over potential energy hypersurfaces
- A method for the characterization of foldings in protein ribbon models
- Tying knots around chiral centers: chirality polynomials and conformational invariants for molecules
- A complete shape characterization for molecular charge densities represented by Gaussian-type functions
- Electronic energy inequalities for isoelectronic molecular systems
- Manifold theory of multidimensional potential surfaces
- The topology of energy hypersurfaces II. Reaction topology in euclidean spaces
- The symmetry of electronic energy level sets and total energy relations in the abstract nuclear charge space
- Validity of the Hammond postulate and constraints on general one-dimensional reaction barriers
- A non-empirical molecular orbital study on loewenstein's rule and zeolite composition
- A simple relation between nuclear charges and potential surfaces
- Theoretical Prediction on the Synthesis Reaction Pathway of N6 (C2h)
- Molecular similarity measures of conformational changes and electron density deformations
- Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems
- The metric properties of the reduced nuclear configuration space
- A study on universal Gaussian basis sets for first-row atoms
- Fuzzy Electron Density Fragments in Macromolecular Quantum Chemistry, Combinatorial Quantum Chemistry, Functional Group Analysis, and Shape–Activity Relations
- Ab initio calculations on 4-substituted benzoic acids; a further theoretical investigation into the nature of substituent effects in aromatic derivatives
- The fundamental syntopy of quasi-symmetric systems: Geometric criteria and the underlying syntopy of a nuclear configuration space
- A topological analysis of molecular electrostatic potential on van der Waals surfaces for histamine and 4-substituted derivatives as H2-receptor agonists
- Dependence ofMO shapes on a continuous measure of delocalization
- Stability and the structures of Nitrogen clusters N10
- Ab initio SCF-MO study of the reaction intermediates formed by addition of thiohypochlorous acid to ethylene
- A non-empirical SCF-MO study on the conformational properties and asymmetric deformations of dimethyl sulfoxide
- Diagonalization-free initial guess to SCF calculations for large molecules
- Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters
- Shape description of conformationally flexible molecules: Application to two-dimensional conformational problems
- Molecular conformations and molecular shape: A discrete characterization of continua of van der Waals surfaces
- Stable Structures of Nitrogen-Rich Sulfides: S(N3)m (m = 1−4)
- Interrelation between energy-component hypersurfaces
- Theoretical Derivation of Heuristic Molecular Lipophilicity Potential: A Quantum Chemical Description for Molecular Solvation
- Semisimilarity of molecular bodies: Scaling-nesting similarity measures
- Implementing knot-theoretical characterization methods to analyze the backbone structure of proteins: application to CTF L7/L12 and carboxypeptidase A inhibitor proteins
- A crystallographic structure refinement approach using ab initio quality additive, fuzzy density fragments
- Topological shape analysis of chain molecules: An application of the GSTE principle
- Shape group theory of van der Waals surfaces
- Rules on chiral and achiral molecular transformations
- Variable atomic radii based on some approximate configurational invariance and transferability properties of the electron density
- Cell-shedding transformations, equivalence relations, and similarity measures for square-cell configurations
- Level set topologies and convexity relations for hamiltonians with linear parameters
- Electron density shape analysis of a family of through-space and through-bond interactions
- Molecular Surfaces
- Shape-similarity analysis of 20 stable conformations of neutral β-alanine
- The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths
- Uniform quality Gaussian basis sets. II. Multiple optima of small Gaussian basis sets for first row elements
- Simple analytic bounds for the electronic energy from level set boundaries of nuclear charge space
- Non-empirical SCF molecular orbital studies on simple zeolite model systems
- Natural molecular fragments, functional groups, and holographic constraints on electron densities
- The topology of energy hypersurfaces III. The fundamental group of reaction mechanisms on potential energy hypersurfaces
- Quantum chemical studies on electrophilic addition
- Possible Reaction Pathway of HN3+ N5+and Stability of the Products' Isomers
- Transition state determination by the X-method
- Iterated similarity sequences and shape ID numbers for molecules
- Rules on chiral and achiral molecular transformations. II
- The topology of energy hypersurfaces V. Potential-defying chemical species: a global analysis of vibrational stabilization and destabilization on potential energy hypersurfaces
- Comparison of potential energy maps and molecular shape invariance maps for two-dimensional conformational problems
- Discrete characterization of cross-sections of molecular surfaces
- The effects of optimization and scaling of AO exponents on molecular properties
- Polyhedral shapes of functional group distributions in biomolecules and related similarity measures
- Comparison of Nonlinear Transformation Methods for Electron Density Approximation
- Local-Shape Analysis of Macromolecular Electron Densities
- Similarity and complexity of the shapes of square-cell configurations
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. I
- Non-empirical SCF MO studies on the protonation of biopolymer constituents
- Averaged electron densities for averaged conformations
- Constraints on electronic energy hypersurfaces of higher multiplicities
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. VI
- The proof of the metric properties of a fuzzy chirality measure of molecular electron density clouds
- Some dimension problems in molecular databases
- Reaction topology of excited state potential energy hypersurfaces
- The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles
- Application of the shape group method to conformational processes: Shape and conjugation changes in the conformers of 2-phenyl pyrimidine
- New global constraints on electronic energy hypersurfaces
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. V
- Theorems on Molecular Shape-Similarity Descriptors: External T-Plasters and Interior T-Aggregates
- Fuzzy molecular fragments in drug research
- Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes
- A relationship between correlation energies and sizes: the series of beryllium- and neon-like ions
- A topological analysis of molecular shape and structure
- The interdependence and optimization of Gaussian function representations for the fluorine atom
- A topological characterization for simple molecular surfaces
- Topology of Molecular Shape and Chirality
- Density domain bonding topology and molecular similarity measures
- A molecular geometry invariant property of energy level set boundaries inz space
- Shape similarity and shape stability along reaction paths: The case of the PPO ? OPP isomerization
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. II
- The propagation of basis-set error and geometry optimization inab initio calculations. II. Correlation between the balance of Gaussian basis sets and calculated molecular properties
- 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
- The algebraic structure of quantum-chemical reaction mechanisms
- Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10-electron hydrides
- Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces
- Representation of square-cell configurations in the complex plane: Tools for the characterization of molecular monolayers and cross sections of molecular surfaces
- Symmetry and periodicity of potential surfaces: a test for multicenter interactions
- Two large‐amplitude motions in triatomic molecules. Force field of the1B2 (1A′) state of SO2
- Stable structures of nitrogen-rich sulfides: N3SN4 and S(N4)m (m=1–4)
- Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+
- Synthesis reaction pathway of nitrogen-rich ionic compound N7H2+
- A gaussian exponent rule: Z-dependence of optimum gaussian orbital exponents
- Substituent effects and local molecular shape correlations
- Optimization and Analysis of Energy Hypersurfaces
- Non-empirical SCF MO studies on the protonation of biopolymer constituents
- Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical Graphites
- Relations among functional groups within a stoichiometry: A nuclear configuration space approach
- On the inhibition of alcohol dehydrogenase: Shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives
- A quantitative approach to structural similarity from molecular topology of reaction paths
- Proof of the Fukui conjecture via resolution of singularities and related methods. I
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. IV
- Fractional Simplex Designs for Interaction Screening in Complex Mixtures
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution VII
- Constant electronic energy trajectories in abstract nuclear charge space and level set topology
- Reaction Topology and Quantum Chemical Molecular Design on Potential Energy Surfaces
- A global approach to molecular chirality
- Fuzzy Measures of Molecular Shape and Size
- Local Electron Densities and Functional Groups in Quantum Chemistry
- On the allowed symmetries of all distorted forms of conformers, molecules, and transition structures
- Proof of the Fukui conjecture via resolution of singularities and related methods. II $$^{\star}$$
- Nuclear charges and molecular total energies: A rule on nested reaction globes
- Structural analysis of certain linear operators representing chemical network systems via the existence and uniqueness theorems of spectral resolution. III
- Cluster topology and bounds for the electronic energy
- Compensation Effects in Molecular Interactions and the Quantum Chemical le Chatelier Principle
- Topological Theory of Molecular Conformations
- On the Balance of Simplification and Reality in Molecular Modeling of the Electron Density
- A Fundamental Relation of Molecular Informatics on the Information-Carrying Properties of Density Functions
- Simple lower and upper bounds for isomerization energies
- Three properties of relative shape envelopes of molecular electron density contours
- Configurational dependence of molecular shape
- The?, ?, ?- Hull and theT-hull of a point set: Tools for the analysis of shapes and relative orientations of objects in 3d-space
- Mislow's label paradox, chirality-preserving conformational changes, and related chirality measures
- Analysis of molecular shape changes along reaction paths
- Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule
- The instability of the planar structure of carbanion ?:CH2-CN
- Treatment of small deformations of polyhedral shapes of functional group distributions in biomolecules
- Stability of high-energy nitrogen-rich sulfides S(N4)m
- A proof of the metric properties of the symmetric scaling-nesting dissimilarity measure and related symmetry deficiency measures
- Molecular structure and reaction mechanism: A topological approach to quantum chemistry
- Rotation-independent conjugation of sulfur-nitrogen bonds
- Discrete skeletons of continua in the universal molecule model
- Theoretical Study on the Structure and Stability of Some Unusual Boron−Nitrogen Helices
- On Discrete to Continuum Transformations and the Universal Molecule Model—A Mathematical Chemistry Perspective of Molecular Families
- The application of iterative optimization techniques to chemical kinetic data of large random error
- Computer Aided Drug Design: Some Fundamental Aspects
- Network relations on potential surfaces as aids to computer-based quantum-chemical synthesis planning
- A general formulation of the ?quantum chemical le Chatelier principle?
- A fuzzy-set approach to functional-group comparisons based on an asymmetric similarity measure
- The diet transform of lattice patterns, equivalence relations, and similarity measures
- Palindromic Perimeter Codes and Chirality Properties of Polyhexes
- Catchment regions as “molecular loges” on potential energy hypersurfaces
- Global analysis and group theory of reaction mechanisms
- Topological Tools for the Study of Families of Reaction Mechanisms: The Fundamental Groups of Potential Surfaces in the Universal Molecule Context
- From Reaction Path to Reaction Mechanism: Fundamental Groups and Symmetry Rules
- Fuzzy Electron-Density Fragments as Building Blocks in Crystal-Engineering Design
- Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures
- Molecular fragment shape variation index for functional groups and the holographic properties of electron density
- Chiral and achiral square-cell configurations; the degree of chirality
- Fragmentation Selection Strategies in Linear Scaling Methods
- Linear Scaling Methods Using Additive Fuzzy Density Fragmentation
- QSAR and the ultimate molecular descriptor: the shape of electron density clouds
- Molecular similarity and host-guest interactions
- Large-Scale Chirality Measures and General Symmetry Deficiency Measures for Functional Group Polyhedra of Proteins
- Electron density extrapolation along reaction paths
- Dynamic shape analysis of molecules in restricted domains of a configuration space
- On the relative importance of core and valence shell representations in the calculation of conformational energies using small Gaussian basis sets
- Molecular geometry and symmetry from a differential geometry viewpoint
- Perturbative upper bounds for the electronic energy of diatomic molecules from level-set boundaries of nuclear charge space
- The topology of catchment regions of potential energy hypersurfaces
- Proton transfer in the ethylene—hydronium ion complex
- Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem
- On the inherited “purity” of certain extrapolated density matrices
- Dynamic Shape Analysis of Biomolecules Using Topological Shape Codes
- From Geometrical Molecules to Topological Molecules: A Quantum Mechanical View
- Theory of Biological Homochirality: Chirality, Symmetry Deficiency, and Electron-Cloud Holography in the Shape Analysis of Biomolecules
- Shape analysis along reaction paths of ring opening reactions
- A global characterization and similarity analysis of two-dimensional potential energy surfaces
- Dependence of approximateab initio molecular loge sizes on the quality of basis functions
- Electronic energy inequalities for isoelectronic molecular systems
- A study of maximum unit-circle caterpillars — tools for the study of the shape of adsorption patterns
- Embedding and characterization of quantum chemical reaction graphs on two-dimensional orientable surfaces
- Regioselectivity of nucleophilic additions to cyclopentadienyliron complexes of substituted benzenes: A novel theoretical approach based on Boltzmann probabilities
- Deformation of electron densities in static external fields: shape group analysis for small molecules
- An energy and shape analysis along reaction paths of chemical reactions. The case of hydrogen-deuterium exchange
- Similarities between the effects of configurational changes and applied electric fields on the shape of electron densities
- Computational Aspects of Combinatorial Quantum Chemistry
- An alternative to the “Star Path” enhancement of the ADMA linear scaling method for protein modeling
- Relations between real molecules through abstract molecules: the reference cluster approach
- Topology and the quantum chemical shape concept
- Fragment shape variation index for periodicity deficiency and gradual changes of internal coordinates along linear polymers
- Proof of the Fukui conjecture via resolution of singularities and related methods. V
- Proof of the Fukui conjecture via resolution of singularities and related methods. IV
- Energy relations between small and large unit cell boron–nitrogen polymer analogues of spiral graphite and nanoneedle structures
- Helices of Boron−Nitrogen Hexagons and Decagons. A Theoretical Study
- Vertex mobility of polyhedra
- AbInitio SCF MO calculations on the reaction of hydroxyl radical with cytosine
- Two Symmetry Constraints on the Identity and Deformations of Chemical Species
- Symmorphy transformations and operators in the repeat spaceX r(q) for additivity problems
- Theoretical studies on ?acetylenic zipper? reaction intermediates
- The thioketone-enethiol tautomerism of aliphatic thiocarbonyls: Anab initio study
- Approximate eigenvalues of parameter‐dependent systems from boundaries of level sets
- Distributions and averages of molecular conformations
- A functorial approach to analogous molecular systems
- The Holographic Electron Density Theorem, de-quantization, re-quantization, and nuclear charge space extrapolations of the Universal Molecule Model
- Molecular fragment shape variation index applied to intramolecular interaction studies
- Shape in Quantum Chemistry
- Topological Model of Reaction Mechanisms
- Reaction Topology
- Group theory of electrostatic potentials: A tool for quantum chemical drug design
- The isoelectronic and isoprotonic energy hypersurface and the topology of the nuclear charge space
- Laterally Extended Spiral Graphite Analogue Boron−Nitrogen Helices
- Charge-conserving electron density averaging for a set of nuclear configurations
- Generalisation of a property of Hamiltonians depending linearly upon a parameter: application to a model of inert gas matrix effect on vibrational spectra
- The Theory of Chirality Induction and Chirality Reduction in Biomolecules
- Transferability, adjustability, and additivity of fuzzy electron density fragments
- USE OF QUANTITATIVE SHAPE–ACTIVITY RELATIONSHIPS TO MODEL THE PHOTOINDUCED TOXICITY OF POLYCYCLIC AROMATIC HYDROCARBONS: ELECTRON DENSITY SHAPE FEATURES ACCURATELY PREDICT TOXICITY
- Point symmetry groups of all distorted configurations of a molecule form a lattice
- Editorial foreword
- A Theoretical Study of Nitrogen-Rich Phosphorus Nitrides P(Nn)m
- New rules on potential surface topology and critical point search
- A theoretical study on the protonation of cycloalkanes CnH2n (n = 3 to 6)
- Theory of reaction mechanisms and molecular design
- From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations
- Graph representations of molecular similarity measures based on topological resolution
- A trigonometrically scaled multiple tiling approach for error reduction of models built from fuzzy fragments
- Decomposition and fragmentation principles in computational chemistry
- Molecular Similarity Measures for Assessing Reactivity
- Molecular modeling and the violation of linear scaling principles
- Theoretical Studies on Zeolite Composition and Loewenstein’s Rule
- The differentiable manifold model of quantum-chemical reaction networks
- Use of quantitative shape-activity relationships to model the photoinduced toxicity of polycyclic aromatic hydrocarbons: Electron density shape features accurately predict toxicity
- Fundamental Constraints on Linear Scaling Methods: Relations between the Parts and the Whole in Molecules
- Chemical bonding in proteins and other macromolecules
- Descriptors of Molecular Shape in 3D
- The Degree of Rotation Independence of Conjugation of S−N Bonds
- Editorial foreword
- Editorial Foreword
- A measure of roughness of cross sections of molecular surfaces
- Reflection properties of reaction paths in the reduced nuclear configuration space
- A comparison of two group theoretical models of reaction mechanisms on potential surfaces
- Hyperspherical coordinate representation of potential surfaces of large molecules
- Molecular Similarity, Quantum Topology, and Shape
- A wavefunction model to chemical bonding
- A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes
- List of Contributors
- On the Relative Measures of the Degrees of Chirality and General Asymmetry
- Iterated similarity sequences and factorial level similarities in databases
- On the dimension dependence of the level of optimality of certain multidimensional sampling strategies
- Relations between real molecules through abstract molecules: the reference cluster approach
- Alternative algebraic approaches in quantum chemistry
- Molecular modeling: An open invitation for applied mathematics
- Molecular Structure-Reactivity-Toxicity Relationships
- Non-Visual Molecular Shape Analysis: Shape Changes in Electronic Excitations and Chemical Reactions
- New Symmetry Theorems and Similarity Rules for Transition Structures
- A Topological Analysis of Macromolecular Folding Patterns
- Shape — Data Processing in the Natural Sciences and Technology
- Preface
- Preface
- Unexpected expectation values for latent molecular properties
- Discrete Representations of Three-Dimensional Molecular Bodies and Their Shape Changes in Chemical Reactions
- Open Culture for Education and Research Environment
- Two approaches to the concept of chemical species: Relations between potential energy and molecular shape
- Inequalities and homotopy relations in reaction topology
- The reaction polyhedron and group theory of reaction mechanisms
- An approach to conformation analysis on multidimensional potential surfaces
- ChemInform Abstract: Holographic Electron Density Shape Theorem and Its Role in Drug Design and Toxicological Risk Assessment.
- ChemInform Abstract: Theoretical Study of the Potential Energy Surfaces of Nitrogen-Rich Ion N4H2F+.
- T-Hulls, Discretization, and Partially Ordered Sets in Molecular Shape Analysis
- The Future and Impact of Quantum Mechanical Calculations in the Description and Characterization of Zeolites
- Editorial
- Contributors
- A THEORETICAL STUDY ON THE CONFORMATIONAL PROPERTIES AND GEOMETRICAL DEFORMATIONS OF DIMETHYL SULFOXIDE
- A NON-EMPIRICAL SCF MO STUDY ON THE GROUND STATE AND FIRST TRIPLET STATE POTENTIAL ENERGY SURFACES OF SIMPLE THIOCARBONYLS
- Board of the Referees
- Group theory of constrained reaction mechanisms
- Stability and Properties of Polyhelicenes and Anellated Fused-Ring Carbon Helices: Models Toward Helical Graphites.
- T-hull relations for shape envelopes of molecular contours
- Stable Structures of Nitrogen-Rich Sulfides: S(N3)m (m = 1—4)
- Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters
- A Theoretical Study of Nitrogen-Rich Phosphorus Nitrides P(Nn)m
- TheT-hull approach to shape analysis
- Editorial foreword
- Editorial Foreword
- Editorial foreword
- Rules on chiral and achiral molecular transformations. II
- Editorial foreword
- Topological methods in chemistry, by R.E. Merrifield and H.E. Simmons, Wiley Interscience, New York, 1989. pp. 233 + ix pp. Price: $35.00
- Introduction
- Ab initioSCF MO calculations on the reactions of hydroxyl radical with imidazole and monoprotonated imidazole
- Symmetry and Chirality: Continuous Measures
- Shape Analysis
- Cluster topology and bounds for the electronic energy
- Mislow's label paradox, chirality‐preserving conformational changes, and related chirality measures
- The
- T

Memorial University of Newfoundland

Public university located in St. John's, Newfoundland, Canada

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