All Stories

  1. Evaluation of complicated molecular properties by means of a quantum mechanical manner
  2. Atomic thermal voltage population distributions
  3. Thermal scaling of electronic energy expressions
  4. Boolean Hypercubes as time representation holders
  5. DNA, unnatural base pairs and hypercubes
  6. Refinement of a generalized Fermat’s last theorem conjecture in natural vector spaces
  7. Natural Vector Spaces (inward power and Minkowski norm of a Natural Vector, Natural Boolean Hypercubes) and a Fermat’s Last Theorem conjecture
  8. A theorem on the Gram matrix of a polyhedron
  9. Communications on quantum similarity (4): collective distances computed by means of similarity matrices, as generators of intrinsic ordering among quantum multimolecular polyhedra
  10. Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation
  11. An isometric representation problem in quantum multimolecular polyhedra and similarity: (2) synisometry
  12. Least squares estimation of unknown molecular properties and quantum QSPR fundamental equation
  13. An isometric representation problem in quantum multimolecular polyhedra and similarity
  14. Scientists discuss about the application of topological methods to chemistry
  15. Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion
  16. Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index
  17. A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg’s uncertainty relation
  18. Multimolecular polyhedra and QSPR
  19. Triple Density Quantum Similarity Measures and the Tensorial Representation of Molecular Quantum Object Sets
  20. On density function coordinate matrix
  21. Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
  22. Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment
  23. Variational principle, Hohenberg–Kohn theorem, and density function origin shifts
  24. Softened electrostatic molecular potentials
  25. Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born–Oppenheimer approximation
  26. Notes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
  27. A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets
  28. Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms
  29. Function extended spaces
  30. Position-momentum Heisenberg uncertainty in Gaussian enfoldments of Euclidian space
  31. About the concept of Chemical Space: a concerned reflection on some trends of modern scientific thought within theoretical chemical lore
  32. EMP as a similarity measure: a geometric point of view
  33. Collective Euclidian distances and quantum similarity
  34. Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications
  35. Quantum similarity matrices column set as holograms of DF molecular point clouds
  36. Unsuspected Visceral Leishmaniasis Infiltrating a Squamous Cell Carcinoma
  37. Stereographic Projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT)
  38. Spiked Gold Beads as Substrates for Single‐Particle SERS
  39. Density gradient quantum similarity
  40. Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons
  41. On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
  42. Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases
  43. Scaled Euclidian distances: a general dissimilarity index with a suitably defined geometrical foundation
  44. Construction of coherent nano quantitative structure–properties relationships (nano-QSPR) models and catastrophe theory
  45. Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
  46. Geometry of n-dimensional Euclidean space Gaussian enfoldments
  47. Quantum similarity, volume functions and generalized Carbó indices
  48. n-Dimensional Euclidean space Gaussian enfoldment
  49. Quantum similarity and discrete representation of molecular sets
  50. The general Gaussian product theorem
  51. The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character
  52. Logical Kronecker delta deconstruction of the absolute value function and the treatment of absolute deviations
  53. Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)
  54. The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix
  55. Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm
  56. A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere
  57. ChemInform Abstract: Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.
  58. ChemInform Abstract: Molecular Quantum Similarity and the Fundamentals of QSAR
  59. ChemInform Abstract: Modeling Large Macromolecular Structures Using Promolecular Densities.
  60. ChemInform Abstract: Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets.
  61. Commentaries on quantum similarity (1): Density gradient quantum similarity
  62. LCAO MO first order density functions: Partition in monocentric and bicentric terms, reciprocal MO spaces, invariant transformations and Euclidian atomic populations
  63. Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures
  64. Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor
  65. A monodimensional scientific performance measure: the h index, can be substituted by simple multidimensional descriptors?
  66. Definition of norm coherent generalized scalar products and quantum similarity
  67. Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
  68. Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
  69. Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR)
  70. Expectation value averages of size consistent hermitian operators and the definition of Fukui functions
  71. Diagonal coefficient representation of density functions and quantum similarity measures
  72. Molecular quantum similarity measures in Minkowski metric vector semispaces
  73. A new insight on the quantum quantitative structure-properties relationships
  74. Smooth function topological structure descriptors based on graph-spectra
  75. Riemannian three dimensional molecular spaces
  76. A quantum similarity matrix (QSM) Aufbau procedure
  77. Critical thoughts on computing atom condensed Fukui functions
  78. Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure
  79. Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions
  80. Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications
  81. Solutions to the Quantum QSPR problem in molecular spaces
  82. About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation†
  83. Critical analysis and extension of the Hirshfeld atoms in molecules
  84. Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization”
  85. Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
  86. Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure—Function Relationships for Auxin-Like Molecules.
  87. Select-divide-and-conquer method for large-scale configuration interaction
  88. Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM)
  89. Modelling Toxicity using Molecular Quantum Similarity Measures
  90. Coulomb and Overlap Self-Similarities:  A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules
  91. Electron Delocalization and Aromaticity in Linear Polyacenes:  Atoms in Molecules Multicenter Delocalization Index
  92. On Einstein–Podolsky–Rosen Paradox
  93. Descriptors and Probability Distributions in MO Theory: Weighted Mulliken Matrices and Molecular Quantum Similarity Measures
  94. Generation of Molecular Fields, Quantum Similarity Measures and Related Questions
  95. Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach
  96. A Discussion on the Einstein–Podolski–Rosen (EPR) Effect* in a Unique Wavefunction Quantum Mechanical Framework
  97. Molecular Nuclear Fields: A Naïve Perspective
  98. Molecular quantum similarity using conceptual DFT descriptors
  99. Ramon Carbó-Dorca i Carré
  100. Deduction of Heisenberg relations and Schrödinger equation through the structure of N -dimensional parameterized metric vector spaces
  101. Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
  102. Maximal probability domains in linear molecules
  103. Molecular Quantum Similarity: Theory and Applications
  104. Mathematical Elements of Quantum Electronic Density Functions
  105. Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
  106. Quantum Mechanical Basis for Mulliken Population Analysis
  107. Non-linear Terms & Variational Approach in Quantum QSPR
  108. A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters
  109. A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions
  110. Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
  111. Infinite-Dimensional Time Vectors as Background Building Blocks of a Space–Time Frame Structure
  112. Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces
  113. Similarity approach to QSAR
  114. Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
  115. Quantum Similarity and Quantitative Structure–Activity Relationships
  116. TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules
  117. Structure—property relationships and momentum space quantities: Hammett σ—constants
  118. Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures
  119. Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity.
  120. Molecular Quantum Similarity Analysis of Estrogenic Activity.
  121. Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds
  122. Quantum Similarity Superposition Algorithm (QSSA):  A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry
  123. Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
  124. Molecular Quantum Similarity Analysis of Estrogenic Activity
  125. Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
  126. Negative Fukui functions: New insights based on electronegativity equalization
  127. Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method
  128. Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
  129. Classification of reaction pathways via momentum–space and quantum molecular similarity measures
  130. Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
  131. DENSITY FUNCTIONS AND GENERATING WAVE FUNCTIONS
  132. Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
  133. Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets
  134. Modeling Large Macromolecular Structures Using Promolecular Densities
  135. Molecular Quantum Similarity and the Fundamentals of QSAR
  136. Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series†
  137. Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems
  138. Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces
  139. Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
  140. Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
  141. Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
  142. Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
  143. Application of promolecular asa densities to graphical representation of density functions of macromolecular systems
  144. Inward matrix products: extensions and applications to quantum mechanical foundations of QSAR
  145. ChemInform Abstract: Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR.
  146. TGSA: A molecular superposition program based on topo‐geometrical considerations
  147. Erratum to “Icosahedral symmetry structures with open-shell electronic configuration hN (N=1–9)”
  148. Fundamentals of Molecular Similarity
  149. Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity
  150. Modeling Antimalarial Activity:  Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
  151. Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation
  152. Quantum mechanical origin of QSAR: theory and applications
  153. Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity:  A Molecular Quantum Similarity Study
  154. Inward matrix products, generalised density functions and Rayleigh–Schrödinger perturbation theory
  155. Icosahedral symmetry structures with open-shell electronic configuration hN (N=1–9).
  156. Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
  157. Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor Xa, including a comparison with CoMFA and CoMSIA methods
  158. Extended density functions
  159. Introduction
  160. Molecular Quantum Similarity in QSAR and Drug Design
  161. General trends in atomic and nuclear quantum similarity measures
  162. Full molecular quantum similarity matrices as QSAR descriptors
  163. Application of Quantum Similarity to QSAR
  164. Quantum Similarity extensions to non-molecular systems: Nuclear Quantum Similarity
  165. Quantum objects, density functions and molecular quantum similarity measures
  166. Quantum self-similarity measures as QSAR descriptors
  167. Electron-electron repulsion energy as a QSAR descriptor
  168. Stochastic transformation of quantum similarity matrices and their use in quantum QSAR (QQSAR) models
  169. Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships
  170. Simple Linear QSAR Models Based on Quantum Similarity Measures
  171. Advances in Molecular Similarity, Vol. 2 Edited by Ramon Carbó-Dorca (University of Girona) and Paul G. Mezey (University of Saskatchewan). JAI Press:  Stamford, CT and London. 1998. xii + 297 pp. $112.50. ISBN 0-7623-0258-5.
  172. Fitted electronic density functions from H to Rn for use in quantum similarity measures: c-diamminedichloroplatinum(II) complex as an application example
  173. Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
  174. Quantum similarity approach to LFER: substituent and solvent effects on the acidities of carboxylic acids
  175. Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures:  Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family
  176. Preface
  177. Quantum similarity
  178. Chemical bonds from the condition of minimal pair fluctuation: Correlated case
  179. Fuzzy sets and boolean tagged sets; vector semispaces and convex sets; quantum similarity measures and asa density functions; diagonal vector spaces and quantum chemistry
  180. The use of ab initio quantum molecular self-similarity measures to analyze electronic charge density distributions
  181. Molecular quantum similarity measures as an alternative to log P values in QSAR studies
  182. A general survey of molecular quantum similarity
  183. A comparative study of isodensity surfaces using ab initio and ASA density functions
  184. A comparative study of isodensity surfaces using ab initio and ASA density functions
  185. Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study †
  186. Advances in Molecular Similarity Volume 1 Edited by Ramon Carbó-Dorca (University of Girona) and Paul G. Mezey (University of Saskatchewan). JAI Press:  London. 1996. xxi + 287 pp. $112.50. ISBN 0-76230-131-7.
  187. Rayleigh-Schrödinger Perturbation Theory in Matrix Form
  188. Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices
  189. Application of Molecular Quantum Similarity to QSAR
  190. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
  191. Preface
  192. Quantum molecular similarity measures
  193. Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)
  194. Conformational analysis from the viewpoint of molecular similarity
  195. The use of ab initio quantum molecular self‐similarity measures to analyze electronic charge density distributions
  196. Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values
  197. Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
  198. Definition and quantum chemical applications of nested summation symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation
  199. Molecular Similarity and Reactivity
  200. Theoretical Foundation of Quantum Molecular Similarity
  201. Foundations and recent developments on molecular quantum similarity
  202. Generalized Rayleigh-Schr�dinger perturbation theory in matrix form
  203. Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)
  204. Definition, mathematical examples and quantum chemical applications of nested summation symbols and logical Kronecker deltas
  205. Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions
  206. Molecular Quantum Similarity: theoretical Framework, Ordering Principles, and Visualization Techniques
  207. Nested summation symbols and perturbation theory
  208. Quantum similarity measures, molecular cloud description, and structure-properties relationships
  209. A concurrent algorithm for parallel calculation of eigenvalues and eigenvectors of real symmetric matrices
  210. Quantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines
  211. AO integral evaluation using Cartesian exponential type orbitals (CETOs)
  212. Triple density molecular quantum similarity measures: A general connection between theoretical calculations and experimental results
  213. Many Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals (CETO'S)
  214. Molsimil - 88: Molecular similarity calculations using a CNDO-like approximation
  215. Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations
  216. Jacobi Rotations: A General Procedure for Electronic Energy Optimization
  217. Multiconfigurational calculations using Elementary Jacobi Rotations
  218. Energy variation and elementary Jacobi rotations
  219. Elementary Unitary MO Transformations and SCF Theory
  220. Open Shell SCF Theory: An ab Initio Study of Some Interstellar Molecules
  221. Mathematical basis of approximateMO theories: Origin of mulliken's magic formula
  222. A General SCF Theory
  223. Applications
  224. Miscellaneous Remarks
  225. Historical Review
  226. Paired Excitation Multiconfigurational SCF
  227. SCF Perturbation Theory
  228. Eigenspace Manipulations
  229. Approximate SCF Theories
  230. General Theory for Two and Three Electron Systems
  231. Electronic Energy, Fock Operators and Coupling Operators
  232. The Problem of the Helium Atom First Excited Singlet State
  233. Multiconfigurational Structure of Monoconfigurational SCF Procedures
  234. Unconditional convergence in SCF theory: a general level shift technique
  235. A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)
  236. Theoretical interstellar and prebiotic organic chemistry: A tentative methodology
  237. Empirical quantum chemical approach to structure-gas chromatographic retention index relationships
  238. A new look on SCF theory
  239. Empirical quantum chemical approach to structure-gas chromatographic retention index relationships
  240. Electrostatic molecular potential as a static index in the study of aromatic substitutions
  241. Structure-activity relations of phenethylamine. Comparison of quantum mechanical SCF ab initio and semiempirical calculations
  242. Some remarks about a generalized SCF coupling operator open shell theory
  243. Ground and first excited states electrostatic molecular potentials of ketene and diazomethane
  244. All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation
  245. Virtual orbitals in SCF theory. III: Perturbational treatment
  246. Note on a Roothaan procedure
  247. The perturbation theory for non-degenerate states and the extended H�ckel method
  248. A modified Del Re method
  249. Sequence of energy levels in molecular calculations with a nonorthogonal basis
  250. Comparative borazarobenzenes calculations following different methods