A Discussion on the Einstein–Podolski–Rosen (EPR) Effect* in a Unique Wavefunction Quantum Mechanical Framework

A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere

A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parameters

A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions

A comparative study of isodensity surfaces using ab initio and ASA density functions

artículo científico publicado en 1998

A monodimensional scientific performance measure: the h index, can be substituted by simple multidimensional descriptors?

A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets

article by Ramon Carbó-Dorca published 5 December 2012 in Journal of Mathematical Chemistry

A new insight on the quantum quantitative structure-properties relationships

A postulate involving quantum mechanical momentum in position space, density function expression of the kinetic energy and Heisenberg’s uncertainty relation

A quantum similarity matrix (QSM) Aufbau procedure

A theorem on the Gram matrix of a polyhedron

About Some Questions Relative to the Arbitrariness of Signs: Their Possible Consequences in Matrix Signatures Definition and Quantum Chemical Applications

About the concept of Chemical Space: a concerned reflection on some trends of modern scientific thought within theoretical chemical lore

article

About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation

artículo científico publicado en 2007

Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix

scholarly article by Patrick Bultinck & Ramon Carbó-Dorca published October 2002 in Chemical Physics Letters

Analysis of a General Theorem Concerning Two Non-Commuting Hermitian Matrices: Quantum Mechanical Implications for Ground and Excited States

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

article

Application of Molecular Quantum Similarity to QSAR

Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method

Aromaticity in linear polyacenes: generalized population analysis and molecular quantum similarity approach

artículo científico publicado en 2007

Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation

artículo científico publicado en 2015

Atomic thermal voltage population distributions

Boolean Hypercubes as time representation holders

Boolean Hypercubes, Classification of Natural Numbers, and the Collatz Conjecture

artículo científico publicado en 2022

Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons

Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds

artículo científico publicado en 2003

Classification of reaction pathways via momentum–space and quantum molecular similarity measures

Collective Euclidian distances and quantum similarity

Comment on "Chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization".

artículo científico publicado en 2007

Commentaries on quantum similarity (1): Density gradient quantum similarity

artículo científico publicado en 2010

Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures

artículo científico publicado en 2010

Communications on quantum similarity, part 3: a geometric-quantum similarity molecular superposition algorithm

artículo científico publicado en 2010

Completely soft molecular electrostatic potentials (CoSMEP) and total density functions

Construction of coherent nano quantitative structure–properties relationships (nano-QSPR) models and catastrophe theory

artículo científico publicado en 2011

Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure−Function Relationships for Auxin−like Molecules

artículo científico publicado en 2006

Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion

Critical analysis and extension of the Hirshfeld atoms in molecules

artículo científico publicado en 2007

Critical thoughts on computing atom condensed Fukui functions

artículo científico publicado en 2007

DNA, unnatural base pairs and hypercubes

Deduction of Heisenberg relations and Schrödinger equation through the structure of N -dimensional parameterized metric vector spaces

Definition of norm coherent generalized scalar products and quantum similarity

Density gradient quantum similarity

Descriptors and Probability Distributions in MO Theory: Weighted Mulliken Matrices and Molecular Quantum Similarity Measures

Diagonal coefficient representation of density functions and quantum similarity measures

Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices

Divagations about the periodic table: Boolean hypercube and quantum similarity connections

artículo científico publicado en 2019

EMP as a similarity measure: a geometric point of view

Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index

artículo científico publicado en 2006

Enfolded conformational spaces: definition of the chemical quantum mechanical multiverse under Born–Oppenheimer approximation

Enfolding N-dimensional Euclidean spaces with N-dimensional spheres as a framework to define the structure of time foam

artículo científico publicado en 2021

Erratum to “Icosahedral symmetry structures with open-shell electronic configuration h (N=1–9)”

scholarly article published in Physics Letters

Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrödinger equation

article published in 2001

Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method

artículo científico publicado en 2003

Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples

Function extended spaces

Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces

Generation of Molecular Fields, Quantum Similarity Measures and Related Questions

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

Geometry of n-dimensional Euclidean space Gaussian enfoldments

Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces

Hypercubes defined on n-ary sets, the Erdös–Faber–Lovász conjecture on graph coloring, and the description spaces of polypeptides and RNA

artículo científico publicado en 2019

Icosahedral symmetry structures with open-shell electronic configuration hN (N=1–9)

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures

scientific article published on 01 July 2001

Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm

artículo científico publicado en 2022

Infinite-Dimensional Time Vectors as Background Building Blocks of a Space–Time Frame Structure

article published in 2004

Inward Matrix Product Algebra and Calculus as Tools to Construct Space–Time Frames of Arbitrary Dimensions

LCAO MO first order density functions: Partition in monocentric and bicentric terms, reciprocal MO spaces, invariant transformations and Euclidian atomic populations

Logical Kronecker delta deconstruction of the absolute value function and the treatment of absolute deviations

article

Mathematical Elements of Quantum Electronic Density Functions

Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications

Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions

Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure

Mathematical aspects of the LCAO MO first order density function (5): centroid shifting of MO shape functions basis set, properties and applications

Maximal probability domains in linear molecules

artículo científico publicado en 2005

Mersenne Numbers, Recursive Generation of Natural Numbers, and Counting the Number of Prime Numbers

artículo científico publicado en 2022

Modeling Antimalarial Activity:  Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR

artículo científico publicado en 2000

Modeling Large Macromolecular Structures Using Promolecular Densities

artículo científico publicado en 2002

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

artículo científico

Modelling Toxicity using Molecular Quantum Similarity Measures

article

Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series

artículo científico publicado en 2002

Molecular Nuclear Fields: A Naïve Perspective

Molecular Quantum Similarity Measures Tuned 3D QSAR:  An Antitumoral Family Validation Study

artículo científico publicado en 1998

Molecular basis of LFER. Modeling of the electronic substituent effect using fragment quantum self-similarity measures

artículo científico publicado en 2003

Molecular basis of quantitative structure-properties relationships (QSPR): a quantum similarity approach

artículo científico publicado en 1999

Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation

artículo científico publicado en 2000

Molecular quantum similarity analysis of estrogenic activity

artículo científico publicado en 2003

Molecular quantum similarity and the fundamentals of QSAR.

artículo científico publicado en 2002

Molecular quantum similarity matrix based clustering of molecules using dendrograms

artículo científico publicado en 2003

Molecular quantum similarity measures in Minkowski metric vector semispaces

Molecular quantum similarity-based QSARs for binding affinities of several steroid sets

artículo científico publicado en 2002

Multimolecular polyhedra and QSPR

Natural Vector Spaces (inward power and Minkowski norm of a Natural Vector, Natural Boolean Hypercubes) and a Fermat’s Last Theorem conjecture

Negative Fukui functions: New insights based on electronegativity equalization

Negative and Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness Matrix

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Non-linear Terms & Variational Approach in Quantum QSPR

Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution

artículo científico publicado en 2009

Notes on quantitative structure-properties relationships (QSPR) part 2: the role of the number of atoms as a molecular descriptor

artículo científico publicado en 2009

Notes on quantitative structure-property relationships (QSPR), part 3: density functions origin shift as a source of quantum QSPR algorithms in molecular spaces.

artículo científico publicado en 2012

On Einstein–Podolsky–Rosen Paradox

On density function coordinate matrix

On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)

Particle coordinates and discrete molecular description: a geometric point of view on a twofold dimensionality environment

Position-momentum Heisenberg uncertainty in Gaussian enfoldments of Euclidian space

Quality of approximate electron densities and internal consistency of molecular alignment algorithms in molecular quantum similarity

artículo científico publicado en 2003

Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity:  A Molecular Quantum Similarity Study

artículo científico publicado en 2000

Quantum Mechanical Basis for Mulliken Population Analysis

article published in 2004

Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index

Quantum similarity and discrete representation of molecular sets

Quantum similarity matrices column set as holograms of DF molecular point clouds

Quantum similarity superposition algorithm (QSSA): a consistent scheme for molecular alignment and molecular similarity based on quantum chemistry

artículo científico publicado en 2003

Quantum similarity, volume functions and generalized Carbó indices

Refinement of a generalized Fermat’s last theorem conjecture in natural vector spaces

Riemannian three dimensional molecular spaces

Role of the structure of Boolean hypercubes when used as vectors in natural (Boolean) vector semispaces

Scaled Euclidian distances: a general dissimilarity index with a suitably defined geometrical foundation

Select-divide-and-conquer method for large-scale configuration interaction

artículo científico publicado en 2006

Shell Partition and Metric Semispaces: Minkowski Norms, Root Scalar Products, Distances and Cosines of Arbitrary Order

Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces

Similarity approach to QSAR. Application to antimycobacterial benzoxazines.

artículo científico publicado en 2004

Simple comparison of atomic population and shape atomic populations distributions between two molecular structures with a coherent number of atoms

Simple linear QSAR models based on quantum similarity measures

artículo científico publicado en 1999

Six questions on topology in theoretical chemistry

article published in 2015

Smooth function topological structure descriptors based on graph-spectra

Softened electrostatic molecular potentials

artículo científico publicado en 2012

Solutions to the Quantum QSPR problem in molecular spaces

Statistical-like signature of molecular basis sets

artículo científico publicado en 2018

Stereographic Projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT).

artículo científico publicado en 2012

Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures and Topological Quantum Similarity Indices

Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity.

artículo científico publicado en 2001

Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases

TGSA-Flex: Extending the capabilities of the Topo-Geometrical Superposition Algorithm to handle flexible molecules.

artículo científico publicado en 2004

The Collatz conjecture and the quantum mechanical harmonic oscillator

artículo científico publicado en 2021

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

artículo científico publicado en 2011

The general Gaussian product theorem

The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix

Thermal scaling of electronic energy expressions

Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Quantum Similarity Measures:  Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family

artículo científico publicado en 1999

Toward a universal quantum QSPR operator

Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM).

artículo científico publicado en 2006

Transformation of boolean hypercube vertices into unit interval elements: QSPR workout consequences

Universal transformation and non-linear connection between experimental and calculated property vectors in QSPR

Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences

artículo científico publicado en 2006

Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies

artículo científico publicado en 2000

Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations

Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

article

Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems

artículo científico publicado en 2002

Variational principle, Hohenberg–Kohn theorem, and density function origin shifts

Vector spaces defined over the unit interval

“Solved and unsolved problems of structural chemistry” by Milan Randić, Marjana Novič, and Dejan Plavšić CRC Press, Boca Raton, 2016, XX+472 pp. ISBN 13‐978‐1‐4987‐1151‐7

artículo científico publicado en 2019