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Researcher
Ramon Carbo-Dorca Carre
Profile
Projects
Publications
Activities
Awards & Distinctions
89
Results
2018
A polynomial-scaling algorithm for computing the probability of observing specified numbers of electrons in multiple domains using correlation functions
Paul Ayers
Guillaume Acke
Stijn Fias
Debajit Chakraborty
Patrick Bultinck
Bookchapter
in
Theoretical and quantum chemistry at the dawn of the 21st century
2018
2011
The Fukui matrix : a simple approach to the analysis of the Fukui function and its positive character
Patrick Bultinck
Dorien Clarisse
Paul W Ayers
Ramon Carbo-Dorca Carre
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
2010
(Is there) chemistry in momentum space
Patrick Bultinck
Dieter Ghillemijn
Jelle Vandenbussche
Dimitri Van Neck
Ramon Carbo-Dorca Carre
C1
Conference
2010
2009
Molecular quantum similarity
Patrick Bultinck
Sofie Van Damme
Ramon Carbo-Dorca Carre
Bookchapter
in
Chemical reactivity theory : a density functional view
2009
2008
A new insight on the quantum quantitative structure-properties relationships
Ramon Carbo-Dorca Carre
Sofie Van Damme
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2008
A quantum similarity matrix (QSM) Aufbau procedure
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Diagonal coefficient representation of density functions and quantum similarity measures
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Mathematical aspects of the LCAO MO first order density function (1) : atomic partition, metric structure and practical applications
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Mathematical aspects of the LCAO MO first order density function (2) : relationships between density functions
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Mathematical aspects of the LCAO MO first order density function (3) : a general localization procedure
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Molecular quantum similarity measures in Minkowski metric vector semispaces
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Riemannian three dimensional molecular spaces
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
Smooth function topological structure descriptors based on graph-spectra
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2008
2007
About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation
Ramon Carbo-Dorca Carre
A1
Journal Article
in
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
2007
Aromaticity in linear polyacenes : generalized population analysis and molecular quantum similarity approach
Patrick Bultinck
R PONEC
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2007
Comment on 'Chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization'
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2007
Critical analysis and extension of the Hirshfeld atoms in molecules
Patrick Bultinck
C VAN ALSENOY
PW AYERS
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
Critical thoughts on computing atom condensed Fukui functions
Patrick Bultinck
Stijn Fias
C VAN ALSENOY
PW AYERS
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2007
On Einstein-Podolsky-Rosen paradox
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2007
Riemann spaces, molecular density function semispaces, quantum similarity measures and quantum quantitative structure-properties relationships (QQSPR)
Ramon Carbo-Dorca Carre
Sofie Van Damme
A1
Journal Article
in
AFINIDAD
2007
Solutions to the Quantum QSPR problem in molecular spaces
Ramon Carbo-Dorca Carre
Sofie Van Damme
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2007
THE HIRSHFELD ATOM IN THE MOLECULE CRITICALLY EXAMINED
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2007
Unrevealed structural requirements for auxin-like molecules by theoretical and experimental evidences
N FERRO
Patrick Bultinck
A GALLEGOS
HJ JACOBSEN
Ramon Carbo-Dorca Carre
T REINARD
A1
Journal Article
in
PHYTOCHEMISTRY
2007
2006
A discussion on the Einstein-Podolski-Rosen (EPR) effect in a unique wavefunction quantum mechanical framework
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2006
Coulomb and overlap self-similarities : a comparative selectivity analysis of structure-function relationships for auxin-like molecules
N FERRO
A GALLEGOS
Patrick Bultinck
HJ JACOBSEN
Ramon Carbo-Dorca Carre
T REINARD
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2006
Descriptors and probability distributions in MO theory: Weighted Mulliken matrices and molecular quantum similarity measures
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2006
Electron delocalization and aromaticity in linear polyacenes : atoms in molecules multicenter delocalization index
Patrick Bultinck
M RAFAT
R PONEC
Bart Van Gheluwe
Ramon Carbo-Dorca Carre
P POPELIER
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2006
GENERALIZED POPULATION ANALYSIS AND QUANTUM SIMILARITY APPROACH TOWARDS AROMATICITY
Patrick Bultinck
Robert Ponec
Stijn Fias
Ramon Carbo-Dorca Carre
C3
Conference
2006
Generalized Polansky Index as an aromaticity measure in polycyclic aromatic hydrocarbons
Patrick Bultinck
Robert Ponec
Ana Gallegos
Stijn Fias
Sofie Van Damme
Ramon Carbo-Dorca Carre
A1
Journal Article
in
CROATICA CHEMICA ACTA
2006
Generalized population analysis as a means to quantify aromaticity
Robert Ponec
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2006
Generation of molecular fields, quantum similarity measures and related questions
Ramon Carbo-Dorca Carre
E BESALU
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2006
Measuring electron delocalization in aromatic molecules
Patrick Bultinck
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2006
Modelling toxicity using molecular quantum similarity measures
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
QSAR & COMBINATORIAL SCIENCE
2006
Quantifying aromaticity though electron delocalization measures
Patrick Bultinck
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2006
Select-divide-and-conquer method for large-scale configuration interaction
CF BUNGE
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2006
Toward an alternative hardness kernel matrix structure in the Electronegativity Equalization Method (EEM)
J CHAVES
JM BARROSO
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2006
2005
A MOLECULAR QUANTUM SIMILARITY APPROACH TO AROMATICITY
Patrick Bultinck
Ana Gallegos
Sofie Van Damme
Robert Ponec
Ramon Carbo-Dorca Carre
C3
Conference
2005
Deduction of Heisenberg relations and Schrodinger equation through the structure of N-dimensional parameterized metric vector spaces
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2005
Foundation of quantum similarity measures and their relationship to QSPR : density function structure, approximations, and application examples
Ramon Carbo-Dorca Carre
X GIRONES
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2005
Generalized Population Analysis and molecular quantum similarity for molecular aromaticity
Patrick Bultinck
Ramon Carbo-Dorca Carre
R PONEC
P1
Conference
2005
Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts
R PONEC
Patrick Bultinck
Sofie Van Damme
Ramon Carbo-Dorca Carre
DJ TANTILLO
A1
Journal Article
in
THEORETICAL CHEMISTRY ACCOUNTS
2005
Mathematical elements of quantum electronic density functions
Ramon Carbo-Dorca Carre
A1
Journal Article
in
ADVANCES IN QUANTUM CHEMISTRY
2005
Maximal probability domains in linear molecules
A GALLEGOS
Ramon Carbo-Dorca Carre
F LODIER
E CANCES
A SAVIN
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2005
Molecular nuclear fields: A naive perspective
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2005
Molecular quantum similarity : theory and applications
Patrick Bultinck
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 21
2005
Molecular quantum similarity measures in Minkowski metric vector semispaces
Ramon Carbo-Dorca Carre
P1
Conference
2005
Molecular quantum similarity using conceptual DFT descriptors
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL SCIENCES
2005
2004
A general procedure to obtain quantum mechanical charge and bond order molecular parameters
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
A mathematical discussion on density and shape functions, vector semispaces and related questions
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Discussion on the variable Wolfsberg-Helmholtz parameter, a new simplified Lowdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices
Ramon Carbo-Dorca Carre
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2004
Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers
F GIRALT
G ESPINOSA
A ARENAS
J FERRE-GINE
L AMAT
X GIRONES
Ramon Carbo-Dorca Carre
Y COHEN
A1
Journal Article
in
AICHE JOURNAL
2004
Heisenberg's relations in discrete N-dimensional parameterized metric vector spaces
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Infinite-dimensional time vectors as background building blocks of a space-time frame structure
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Multicenter bond indices from projection density population analysis
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2004
Non-linear terms & variational approach in quantum QSPR
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Quantum mechanical basis for Mulliken population analysis
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2004
Similarity approach to QSAR - Application to antimycobacterial benzoxazines
A GALLEGOS
Ramon Carbo-Dorca Carre
R PONEC
K WAISSER
A1
Journal Article
in
INTERNATIONAL JOURNAL OF PHARMACEUTICS
2004
TGSA-flex: Extending the capabilities of the topo-geometrical superposition algorithm to handle flexible molecules
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2004
The atomic shell approximation (ASA) revisited
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2004
2003
ALGEBRAIC INSIGHTS IN NEGATIVE ATOM CONDENSED FUKUI FUNCTIONS
Patrick Bultinck
Ramon Carbo-Dorca Carre
Wilfried Langenaeker
C3
Conference
2003
ALGEBRAIC INSIGHTS IN NEGATIVE ATOM CONDENSED FUKUI FUNCTIONS
Patrick Bultinck
Ramon Carbo-Dorca Carre
Wilfried Langenaeker
C3
Conference
2003
ALGEBRAIC RELATIONSHIPS BETWEEN CONCEPTUAL DFT DESCRIPTORS FROM EEM
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
ALGEBRAIC RELATIONSHIPS BETWEEN CONCEPTUAL DFT DESCRIPTORS FROM EEM
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
About some questions relative to the arbitrariness of signs : their possible consequences in matrix signatures definition and quantum chemical applications
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2003
Analysis of a general theorem concerning two non-commuting Hermitian matrices : quantum mechanical implications for ground and excited states
Ramon Carbo-Dorca Carre
Patrick Bultinck
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2003
Applications of inward matrix products and matrix wave functions to Huckel MO theory, Slater extended wave functions, spin extended functions, and Hartree method
Ramon Carbo-Dorca Carre
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
Chemical structures from the analysis of domain-averaged Fermi holes : multiple metal-metal bonding in transition metal compounds
R PONEC
G YUZHAKOV
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF COMPUTATIONAL CHEMISTRY
2003
Classification of reaction pathways via momentum-space and quantum molecular similarity measures
L AMAT
Ramon Carbo-Dorca Carre
DL COOPER
NL ALLAN
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2003
Computational Aspects of Molecular Quantum Similarity
Patrick Bultinck
Ramon Carbo-Dorca Carre
C3
Conference
2003
Fast calculation of quantum chemical molecular descriptors from the electronegativity equalization method
Patrick Bultinck
W LANGENAEKER
Ramon Carbo-Dorca Carre
JP TOLLENAERE
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Molecular basis of LFER. Modeling of the electronic substituent effect using fragment quantum self-similarity measures
X GIRONES
Ramon Carbo-Dorca Carre
R PONEC
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Molecular quantum similarity analysis of estrogenic activity
AG SALINER
L AMAT
Ramon Carbo-Dorca Carre
TW SCHULTZ
MTD CRONIN
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Molecular quantum similarity matrix based clustering of molecules using dendrograms
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Negative Fukui functions : new insights based on electronegativity equalization
Patrick Bultinck
Ramon Carbo-Dorca Carre
W LANGENAEKER
A1
Journal Article
in
JOURNAL OF CHEMICAL PHYSICS
2003
Negative and infinite Fukui functions : the role of diagonal dominance in the hardness matrix
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2003
Quality of approximate electron densities and internal consistency of molecular alignment algorithms in molecular quantum similarity
Patrick Bultinck
Ramon Carbo-Dorca Carre
C VAN ALSENOY
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Quantum similarity superposition algorithm (QSSA) : a consistent scheme for molecular alignment and molecular similarity based on quantum chemistry
Patrick Bultinck
Tom Kuppens
X GIRONE
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2003
Rational modelling of the voltage-dependent K+ channel inactivation by aminopyridines
A NINO
C MUNOZ-CARO
Ramon Carbo-Dorca Carre
X GIRONES
A1
Journal Article
in
BIOPHYSICAL CHEMISTRY
2003
Structure-property relationships and momentum space quantities : Hammett sigma-constants
L AMAT
Ramon Carbo-Dorca Carre
DL COOPER
NL ALLAN
R PONEC
A1
Journal Article
in
MOLECULAR PHYSICS
2003
Towards new electronegaticity equalization method (EEM) hardness kernel matrix structure: atomic electronegativities and hardnesses calibration
Juan Barroso
Joaquim Chaves
Ramon Carbo-Dorca Carre
Patrick Bultinck
C3
Conference
2003
2002
Algebraic relationships between conceptual DFT quantities and the electronegativity equalization hardness matrix
Patrick Bultinck
Ramon Carbo-Dorca Carre
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2002
Fundamental quantum QSAR (Q(2)SAR) equation : extensions, nonlinear terms, and generalizations within extended Hilbert-Sobolev spaces
Ramon Carbo-Dorca Carre
E BESALU
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2002
Modeling large macromolecular structures using promolecular densities
X GIRONES
L AMAT
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2002
Molecular Quantum Similarity-based QSARs for binding affinities of several steroid sets
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2002
Molecular basis of linear free energy relationships : the nature of inductive effect in aliphatic series
R PONEC
X GIRONES
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
2002
Molecular quantum similarity and the fundamentals of QSAR
E BESALU
X GIRONES
L AMAT
Ramon Carbo-Dorca Carre
A1
Journal Article
in
ACCOUNTS OF CHEMICAL RESEARCH
2002
Shell partition and metric semispaces : Minkowski norms, root scalar products, distances and cosines of arbitrary order
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF MATHEMATICAL CHEMISTRY
2002
Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
L AMAT
Ramon Carbo-Dorca Carre
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2002
2001
Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study
X GIRONES
A GALLEGOS
Ramon Carbo-Dorca Carre
A1
Journal Article
in
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
2001