Professor Ramon Carbó-Dorca
IQCC UdG
Emeritus, Chemistry
Spain
My co-authors include
Professor Ramon Alvarez-Puebla
Dr Carlo Gatti
Luis Liz-Marzán
Find me at
My Publications
Evaluation of complicated molecular properties by means of a quantum mechanical manner
International Journal of Quantum Chemistry
February 2018
Atomic thermal voltage population distributions
Journal of Mathematical Chemistry
February 2018
Thermal scaling of electronic energy expressions
Journal of Mathematical Chemistry
January 2018
Boolean Hypercubes as time representation holders
Journal of Mathematical Chemistry
January 2018
DNA, unnatural base pairs and hypercubes
Journal of Mathematical Chemistry
January 2018
Refinement of a generalized Fermat’s last theorem conjecture in natural vector spaces
Journal of Mathematical Chemistry
June 2017
Natural Vector Spaces (inward power and Minkowski norm of a Natural Vector, Natural Boo...
Journal of Mathematical Chemistry
November 2016
A theorem on the Gram matrix of a polyhedron
Journal of Mathematical Chemistry
July 2016
Communications on quantum similarity (4): collective distances computed by means of sim...
Wiley Interdisciplinary Reviews Computational Molecular Science
August 2015
Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation
Journal of Computational Chemistry
August 2015
An isometric representation problem in quantum multimolecular polyhedra and similarity:...
Journal of Mathematical Chemistry
June 2015
Least squares estimation of unknown molecular properties and quantum QSPR fundamental e...
Journal of Mathematical Chemistry
June 2015
An isometric representation problem in quantum multimolecular polyhedra and similarity
Journal of Mathematical Chemistry
May 2015
Scientists discuss about the application of topological methods to chemistry
Computational and Theoretical Chemistry
February 2015
Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge densi...
Journal of Mathematical Chemistry
November 2014
Quantum polyhedra, definitions, statistics and the construction of a collective quantum...
Journal of Mathematical Chemistry
October 2014
A postulate involving quantum mechanical momentum in position space, density function e...
Journal of Mathematical Chemistry
May 2014
Multimolecular polyhedra and QSPR
Journal of Mathematical Chemistry
April 2014
Triple Density Quantum Similarity Measures and the Tensorial Representation of Molecula...
September 2013
On density function coordinate matrix
Journal of Mathematical Chemistry
May 2013
Completely soft molecular electrostatic potentials (CoSMEP) and total density functions
Journal of Mathematical Chemistry
April 2013
Particle coordinates and discrete molecular description: a geometric point of view on a...
Journal of Mathematical Chemistry
March 2013
Variational principle, Hohenberg–Kohn theorem, and density function origin shifts
Journal of Mathematical Chemistry
February 2013
Softened electrostatic molecular potentials
Journal of Molecular Graphics and Modelling
February 2013
Enfolded conformational spaces: definition of the chemical quantum mechanical multivers...
Journal of Mathematical Chemistry
January 2013
Notes on quantitative structure-property relationships (QSPR), part 3: Density function...
Journal of Computational Chemistry
December 2012
A naïve geometrical perspective of Fukui functions: definition of Fukui function skew s...
Journal of Mathematical Chemistry
December 2012
Simple comparison of atomic population and shape atomic populations distributions betwe...
Journal of Mathematical Chemistry
November 2012
Function extended spaces
Journal of Mathematical Chemistry
November 2012
Position-momentum Heisenberg uncertainty in Gaussian enfoldments of Euclidian space
Journal of Mathematical Chemistry
September 2012
About the concept of Chemical Space: a concerned reflection on some trends of modern sc...
Journal of Mathematical Chemistry
September 2012
EMP as a similarity measure: a geometric point of view
Journal of Mathematical Chemistry
September 2012
Collective Euclidian distances and quantum similarity
Journal of Mathematical Chemistry
September 2012
Mathematical aspects of the LCAO MO first order density function (5): centroid shifting...
Journal of Mathematical Chemistry
September 2012
Quantum similarity matrices column set as holograms of DF molecular point clouds
Journal of Mathematical Chemistry
June 2012
Unsuspected Visceral Leishmaniasis Infiltrating a Squamous Cell Carcinoma
Actas Dermo-Sifiliográficas (English Edition)
May 2012
Stereographic Projection of Density Functions (DF) and the Holographic Electronic Densi...
Journal of Chemical Theory and Computation
March 2012
Spiked Gold Beads as Substrates for Single-Particle SERS
ChemPhysChem
February 2012
Density gradient quantum similarity
January 2012
Centroid origin shift of quantum object sets and molecular point clouds description and...
Journal of Mathematical Chemistry
December 2011
On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
Journal of Mathematical Chemistry
November 2011
Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum sim...
Journal of Mathematical Chemistry
October 2011
Scaled Euclidian distances: a general dissimilarity index with a suitably defined geome...
Journal of Mathematical Chemistry
October 2011
Construction of coherent nano quantitative structure–properties relationships (nano-QSP...
SAR and QSAR in Environmental Research
October 2011
Shells, point cloud huts, generalized scalar products, cosines and similarity tensor re...
Journal of Mathematical Chemistry
September 2011
Geometry of n-dimensional Euclidean space Gaussian enfoldments
Journal of Mathematical Chemistry
July 2011
Quantum similarity, volume functions and generalized Carbó indices
Journal of Mathematical Chemistry
July 2011
n-Dimensional Euclidean space Gaussian enfoldment
Journal of Mathematical Chemistry
July 2011
Quantum similarity and discrete representation of molecular sets
Journal of Mathematical Chemistry
June 2011
The general Gaussian product theorem
Journal of Mathematical Chemistry
June 2011
The Fukui matrix: a simple approach to the analysis of the Fukui function and its posit...
Physical Chemistry Chemical Physics
January 2011
Logical Kronecker delta deconstruction of the absolute value function and the treatment...
Journal of Mathematical Chemistry
December 2010
Mathematical aspects of the LCAO MO first order density function (4): a discussion on t...
Journal of Mathematical Chemistry
December 2010
The relationship between the eigenvalues and eigenvectors of a similarity matrix and it...
Journal of Mathematical Chemistry
October 2010
Communications on quantum similarity, part 3: A geometric-quantum similarity molecular ...
Journal of Computational Chemistry
September 2010
A Gaussian holographic theorem and the projection of electronic density functions into ...
Journal of Mathematical Chemistry
August 2010
ChemInform Abstract: Identification of Active Molecular Sites Using Quantum-Self-Simila...
ChemInform
May 2010
ChemInform Abstract: Molecular Quantum Similarity and the Fundamentals of QSAR
ChemInform
May 2010
ChemInform Abstract: Modeling Large Macromolecular Structures Using Promolecular Densit...
ChemInform
May 2010
ChemInform Abstract: Molecular Quantum Similarity-Based QSARs for Binding Affinities of...
ChemInform
May 2010
Commentaries on quantum similarity (1): Density gradient quantum similarity
Journal of Computational Chemistry
March 2010
LCAO MO first order density functions: Partition in monocentric and bicentric terms, re...
Journal of Molecular Structure THEOCHEM
March 2010
Communications on quantum similarity (2): A geometric discussion on holographic electro...
Journal of Computational Chemistry
January 2010
Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the...
Journal of Computational Chemistry
October 2009
A monodimensional scientific performance measure: the h index, can be substituted by si...
Journal of Mathematical Chemistry
July 2009
Definition of norm coherent generalized scalar products and quantum similarity
Journal of Mathematical Chemistry
July 2009
Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a ...
Journal of Computational Chemistry
May 2009
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedi...
Journal of Computational Chemistry
January 2009
Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR)
January 2009
Expectation value averages of size consistent hermitian operators and the definition of...
International Journal of Quantum Chemistry
January 2009
Diagonal coefficient representation of density functions and quantum similarity measures
Journal of Mathematical Chemistry
September 2008
Molecular quantum similarity measures in Minkowski metric vector semispaces
Journal of Mathematical Chemistry
September 2008
A new insight on the quantum quantitative structure-properties relationships
International Journal of Quantum Chemistry
January 2008
Smooth function topological structure descriptors based on graph-spectra
Journal of Mathematical Chemistry
November 2007
Riemannian three dimensional molecular spaces
Journal of Mathematical Chemistry
November 2007
A quantum similarity matrix (QSM) Aufbau procedure
Journal of Mathematical Chemistry
September 2007
Mathematical aspects of the LCAO MO first order density function (3): A general localiz...
Journal of Mathematical Chemistry
July 2007
Mathematical aspects of the LCAO MO first order density function (2): Relationships bet...
Journal of Mathematical Chemistry
July 2007
Mathematical aspects of the LCAO MO first order density function (1): atomic partition,...
Journal of Mathematical Chemistry
July 2007
Solutions to the Quantum QSPR problem in molecular spaces
Theoretical Chemistry Accounts
June 2007
About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR)...
SAR and QSAR in Environmental Research
May 2007
Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization a...
The Journal of Physical Chemistry A
April 2007
Unrevealed structural requirements for auxin-like molecules by theoretical and experime...
Phytochemistry
January 2007
Critical thoughts on computing atom condensed Fukui functions
The Journal of Chemical Physics
January 2007
Critical analysis and extension of the Hirshfeld atoms in molecules
The Journal of Chemical Physics
January 2007
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure—...
ChemInform
October 2006
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equaliz...
Journal of Chemical Information and Computer Sciences
July 2006
Modelling Toxicity using Molecular Quantum Similarity Measures
QSAR & Combinatorial Science
July 2006
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure...
Journal of Chemical Information and Computer Sciences
July 2006
Electron Delocalization and Aromaticity in Linear Polyacenes: Atoms in Molecules Multi...
The Journal of Physical Chemistry A
June 2006
On Einstein–Podolsky–Rosen Paradox
Journal of Mathematical Chemistry
March 2006
Descriptors and Probability Distributions in MO Theory: Weighted Mulliken Matrices and ...
Journal of Mathematical Chemistry
January 2006
Generation of Molecular Fields, Quantum Similarity Measures and Related Questions
Journal of Mathematical Chemistry
January 2006
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum...
Journal of Computational Chemistry
January 2006
Select-divide-and-conquer method for large-scale configuration interaction
The Journal of Chemical Physics
January 2006
A Discussion on the Einstein–Podolski–Rosen (EPR) Effect* in a Unique Wavefunction Quan...
Journal of Mathematical Chemistry
December 2005
Molecular Nuclear Fields: A Naïve Perspective
Journal of Mathematical Chemistry
November 2005
Molecular quantum similarity using conceptual DFT descriptors
Journal of Chemical Sciences
September 2005
Ramon Carbó-Dorca i Carré
Journal of Molecular Structure THEOCHEM
August 2005
Deduction of Heisenberg relations and Schrödinger equation through the structure of N -...
Journal of Mathematical Chemistry
July 2005
Geometric and electronic similarities between transition structures for electrocyclizat...
Theoretical Chemistry Accounts
February 2005
Maximal probability domains in linear molecules
Journal of Computational Chemistry
February 2005
Molecular Quantum Similarity: Theory and Applications
January 2005
Mathematical Elements of Quantum Electronic Density Functions
January 2005
Foundation of quantum similarity measures and their relationship to QSPR: Density funct...
International Journal of Quantum Chemistry
August 2004
Quantum Mechanical Basis for Mulliken Population Analysis
Journal of Mathematical Chemistry
July 2004
Non-linear Terms & Variational Approach in Quantum QSPR
Journal of Mathematical Chemistry
July 2004
A General Procedure to Obtain Quantum Mechanical Charge and Bond Order Molecular Parame...
Journal of Mathematical Chemistry
July 2004
A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related...
Journal of Mathematical Chemistry
June 2004
Estimation of infinite dilution activity coefficients of organic compounds in water wit...
AIChE Journal
May 2004
Infinite-Dimensional Time Vectors as Background Building Blocks of a Space–Time Frame S...
Journal of Mathematical Chemistry
May 2004
Heisenberg’s Relations in Discrete N-Dimensional Parameterized Metric Vector Spaces
Journal of Mathematical Chemistry
May 2004
Similarity approach to QSAR
International Journal of Pharmaceutics
January 2004
Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin trans...
International Journal of Quantum Chemistry
January 2004
Quantum Similarity and Quantitative Structure–Activity Relationships
December 2003
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm t...
Journal of Computational Chemistry
November 2003
Structure—property relationships and momentum space quantities: Hammett σ—constants
Molecular Physics
November 2003
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Q...
Journal of Chemical Information and Computer Sciences
November 2003
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignme...
ChemInform
October 2003
Molecular Quantum Similarity Analysis of Estrogenic Activity.
ChemInform
September 2003
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalme...
Journal of Computational Chemistry
September 2003
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular A...
Journal of Chemical Information and Computer Sciences
July 2003
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignme...
Journal of Chemical Information and Computer Sciences
July 2003
Molecular Quantum Similarity Analysis of Estrogenic Activity
Journal of Chemical Information and Computer Sciences
July 2003
Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
Biophysical Chemistry
June 2003
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity E...
Journal of Chemical Information and Computer Sciences
March 2003
Negative Fukui functions: New insights based on electronegativity equalization
The Journal of Chemical Physics
January 2003
Journal of Mathematical Chemistry
January 2003
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms
Journal of Chemical Information and Computer Sciences
January 2003
Classification of reaction pathways via momentum–space and quantum molecular similarity...
Chemical Physics Letters
January 2003
Applications of inward matrix products and matrix wave functions to Hückel MO theory, S...
International Journal of Quantum Chemistry
January 2003
Journal of Mathematical Chemistry
January 2003
Journal of Mathematical Chemistry
January 2003
DENSITY FUNCTIONS AND GENERATING WAVE FUNCTIONS
December 2002
Algebraic relationships between conceptual DFT quantities and the electronegativity equ...
Chemical Physics Letters
October 2002
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets
Journal of Chemical Information and Computer Sciences
September 2002
Modeling Large Macromolecular Structures Using Promolecular Densities
Journal of Chemical Information and Computer Sciences
July 2002
Molecular Quantum Similarity and the Fundamentals of QSAR
Accounts of Chemical Research
May 2002
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in ...
Journal of Chemical Information and Computer Sciences
May 2002
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe...
Journal of Chemical Information and Computer Sciences
March 2002
Journal of Mathematical Chemistry
January 2002
Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizat...
International Journal of Quantum Chemistry
January 2002
Use of promolecular ASA density functions as a general algorithm to obtain starting MO ...
International Journal of Quantum Chemistry
January 2002
Molecular Quantum Similarity Measures as Descriptors for Quantum QSAR
Polycyclic Aromatic Compounds
December 2001
Use of promolecular ASA density functions as a general algorithm to obtain starting MO ...
International Journal of Quantum Chemistry
November 2001
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures
Journal of Chemical Information and Computer Sciences
July 2001
Application of promolecular asa densities to graphical representation of density functi...
Journal of Molecular Graphics and Modelling
June 2001
Inward matrix products: extensions and applications to quantum mechanical foundations o...
Journal of Molecular Structure THEOCHEM
March 2001
ChemInform Abstract: Modeling Antimalarial Activity: Application of Kinetic Energy Dens...
ChemInform
February 2001
TGSA: A molecular superposition program based on topo‐geometrical considerations
Journal of Computational Chemistry
January 2001
Journal of Computer-Aided Molecular Design
January 2001
Journal of Mathematical Chemistry
January 2001
Journal of Mathematical Chemistry
January 2001
Journal of Mathematical Chemistry
January 2001
Erratum to “Icosahedral symmetry structures with open-shell electronic configuration hN...
Physics Letters A
January 2001
Journal of Computer-Aided Molecular Design
January 2001
Fundamentals of Molecular Similarity
January 2001
Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Pr...
January 2001
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similari...
Journal of Chemical Information and Computer Sciences
November 2000
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic She...
Journal of Chemical Information and Computer Sciences
September 2000
Quantum mechanical origin of QSAR: theory and applications
Journal of Molecular Structure THEOCHEM
June 2000
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Ac...
Journal of Chemical Information and Computer Sciences
May 2000
Inward matrix products, generalised density functions and Rayleigh–Schrödinger perturba...
Journal of Molecular Structure THEOCHEM
April 2000
Icosahedral symmetry structures with open-shell electronic configuration hN (N=1–9).
Physics Letters A
March 2000
Journal of Computer-Aided Molecular Design
January 2000
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR ...
International Journal of Quantum Chemistry
January 2000
Quantum similarity QSAR: Study of inhibitors binding to thrombin, trypsin, and factor X...
International Journal of Quantum Chemistry
January 2000
Extended density functions
January 2000
Introduction
January 2000
Molecular Quantum Similarity in QSAR and Drug Design
January 2000
General trends in atomic and nuclear quantum similarity measures
International Journal of Quantum Chemistry
January 2000
Full molecular quantum similarity matrices as QSAR descriptors
January 2000
Application of Quantum Similarity to QSAR
January 2000
Quantum Similarity extensions to non-molecular systems: Nuclear Quantum Similarity
January 2000
Quantum objects, density functions and molecular quantum similarity measures
January 2000
Quantum self-similarity measures as QSAR descriptors
January 2000
Electron-electron repulsion energy as a QSAR descriptor
January 2000
Stochastic transformation of quantum similarity matrices and their use in quantum QSAR ...
International Journal of Quantum Chemistry
January 2000
Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-To...
SAR and QSAR in Environmental Research
December 1999
Simple Linear QSAR Models Based on Quantum Similarity Measures
Journal of Medicinal Chemistry
December 1999
Advances in Molecular Similarity, Vol. 2 Edited by Ramon Carbó-Dorca (University of Gir...
Journal of the American Chemical Society
September 1999
Fitted electronic density functions from H to Rn for use in quantum similarity measures...
Journal of Computational Chemistry
July 1999
Quantum similarity approach to LFER: substituent and solvent effects on the acidities o...
Journal of Physical Organic Chemistry
June 1999
Quantum similarity approach to LFER: substituent and solvent effects on the acidities o...
Journal of Physical Organic Chemistry
June 1999
Three-Dimensional Quantitative Structure−Activity Relationships from Tuned Molecular Qu...
Journal of Chemical Information and Computer Sciences
March 1999
Journal of Computer-Aided Molecular Design
January 1999
Journal of Computer-Aided Molecular Design
January 1999
Preface
January 1999
Quantum similarity
January 1999
Chemical bonds from the condition of minimal pair fluctuation: Correlated case
International Journal of Quantum Chemistry
January 1999
Fuzzy sets and boolean tagged sets; vector semispaces and convex sets; quantum similari...
January 1999
The use of ab initio quantum molecular self-similarity measures to analyze electronic c...
International Journal of Quantum Chemistry
December 1998
Molecular quantum similarity measures as an alternative to log P values in QSAR studies
Journal of Computational Chemistry
November 1998
A general survey of molecular quantum similarity
Journal of Molecular Structure THEOCHEM
September 1998
A comparative study of isodensity surfaces using ab initio and ASA density functions
Journal of Molecular Graphics and Modelling
August 1998
A comparative study of isodensity surfaces using ab initio and ASA density functions
Journal of Molecular Graphics and Modelling
August 1998
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation ...
Journal of Chemical Information and Computer Sciences
July 1998
Advances in Molecular Similarity Volume 1 Edited by Ramon Carbó-Dorca (University of Gi...
Journal of the American Chemical Society
May 1998
Rayleigh-Schrödinger Perturbation Theory in Matrix Form
Journal of Chemical Education
April 1998
Structure-Activity Relationships of a Steroid Family using Quantum Similarity Measures ...
Quantitative Structure-Activity Relationships
January 1997
Application of Molecular Quantum Similarity to QSAR
Quantitative Structure-Activity Relationships
January 1997
Analysis of the changes on the potential energy surface of Menshutkin reactions induced...
Journal of Molecular Structure THEOCHEM
November 1996
Preface
January 1996
Quantum molecular similarity measures
January 1996
Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)
January 1996
Conformational analysis from the viewpoint of molecular similarity
January 1996
The use of ab initio quantum molecular self‐similarity measures to analyze electronic c...
International Journal of Quantum Chemistry
January 1996
Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients...
Journal of Chemical Information and Computer Sciences
November 1995
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoret...
Journal of Mathematical Chemistry
January 1995
Definition and quantum chemical applications of nested summation symbols and logical fu...
Journal of Mathematical Chemistry
January 1995
Molecular Similarity and Reactivity
January 1995
Theoretical Foundation of Quantum Molecular Similarity
January 1995
Foundations and recent developments on molecular quantum similarity
January 1995
Generalized Rayleigh-Schr�dinger perturbation theory in matrix form
Journal of Mathematical Chemistry
December 1994
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase...
Journal of Chemical Information and Computer Sciences
September 1994
Definition, mathematical examples and quantum chemical applications of nested summation...
Computers & Chemistry
June 1994
Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study...
Journal of the American Chemical Society
June 1994
Molecular Quantum Similarity: theoretical Framework, Ordering Principles, and Visualiza...
January 1994
Nested summation symbols and perturbation theory
Journal of Mathematical Chemistry
January 1993
Quantum similarity measures, molecular cloud description, and structure-properties rela...
Journal of Chemical Information and Computer Sciences
November 1992
A concurrent algorithm for parallel calculation of eigenvalues and eigenvectors of real...
Journal of Computational Chemistry
March 1992
Quantum molecular similarity measures and the n-dimensional representation of a molecul...
Journal of Molecular Structure THEOCHEM
February 1992
AO integral evaluation using Cartesian exponential type orbitals (CETOs)
Canadian Journal of Chemistry
February 1992
Triple density molecular quantum similarity measures: A general connection between theo...
Molecular Engineering
January 1992
Many Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals (CETO'S)
January 1992
Molsimil - 88: Molecular similarity calculations using a CNDO-like approximation
Computer Physics Communications
August 1989
Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic en...
Computer Physics Communications
March 1989
Jacobi Rotations: A General Procedure for Electronic Energy Optimization
January 1989
Multiconfigurational calculations using Elementary Jacobi Rotations
Journal of Molecular Structure THEOCHEM
February 1985
Energy variation and elementary Jacobi rotations
Journal of Molecular Structure THEOCHEM
May 1983
Elementary Unitary MO Transformations and SCF Theory
January 1982
Open Shell SCF Theory: An ab Initio Study of Some Interstellar Molecules
January 1980
Mathematical basis of approximateMO theories: Origin of mulliken's magic formula
International Journal of Quantum Chemistry
August 1978
A General SCF Theory
January 1978
Applications
January 1978
Miscellaneous Remarks
January 1978
Historical Review
January 1978
Paired Excitation Multiconfigurational SCF
January 1978
SCF Perturbation Theory
January 1978
Eigenspace Manipulations
January 1978
Approximate SCF Theories
January 1978
General Theory for Two and Three Electron Systems
January 1978
Electronic Energy, Fock Operators and Coupling Operators
January 1978
The Problem of the Helium Atom First Excited Singlet State
January 1978
Multiconfigurational Structure of Monoconfigurational SCF Procedures
January 1978
Unconditional convergence in SCF theory: a general level shift technique
Chemical Physics Letters
May 1977
A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)
Chemical Physics Letters
April 1977
Theoretical interstellar and prebiotic organic chemistry: A tentative methodology
August 1976
Empirical quantum chemical approach to structure-gas chromatographic retention index re...
Journal of Chromatography A
February 1976
A new look on SCF theory
Chemical Physics Letters
June 1975
Empirical quantum chemical approach to structure-gas chromatographic retention index re...
Journal of Chromatography A
May 1975
Electrostatic molecular potential as a static index in the study of aromatic substitutions
Chemical Physics Letters
March 1975
Structure-activity relations of phenethylamine. Comparison of quantum mechanical SCF ab...
Journal of the American Chemical Society
March 1975
Some remarks about a generalized SCF coupling operator open shell theory
Chemical Physics Letters
January 1975
Ground and first excited states electrostatic molecular potentials of ketene and diazom...
Chemical Physics Letters
October 1974
All valence electron wavefunctions and electrostatic molecular potentials under zero di...
Chemical Physics Letters
March 1974
Virtual orbitals in SCF theory. III: Perturbational treatment
Chemical Physics Letters
February 1972
Note on a Roothaan procedure
Chemical Physics Letters
January 1971
The perturbation theory for non-degenerate states and the extended H�ckel method
January 1970
A modified Del Re method
January 1970
Sequence of energy levels in molecular calculations with a nonorthogonal basis
Il Nuovo Cimento B
February 1969
Comparative borazarobenzenes calculations following different methods
January 1969