COGNOMS/SURNAMES/APELLIDOS: CARBÓ-DORCA CARRÉ
NOM/ NAME/
NOMBRE: Ramon
D. NAIX./ BIRTH DATE/ F. NACIM. : 19-10-1940
ADREÇA/
ADDRESS/DIRECCION: Plaça d'Europa, 4
CIUTAT/CITY/CIUDAD: Girona
CODI
/CODE/CODIGO: 17005
PAÍS/ COUNTRY/PAIS: Espanya/Spain/España
TEL./
PHONE: 34-972-405121
GRAUS ACADÈMICS/ ACADEMIC DEGREES/ GRADOS ACADEMICOS
Llicenciat en
Enginyeria Química
Bachelor in Chemical Engineering Inst. Químic de Sarrià, Barcelona 1964
Licenciado en
Ingenieria Química
Llicenciat en Ciències
Químiques
Bachelor in Chemical
Sciences Universitat de Barcelona 1970
Licenciado en
Ciencias Químicas
Doctor en
Enginyeria Química
Ph. D. Chemical Engineer Inst. Químic de Sarrià, Barcelona 1968
Doctor en
Ingenieria Química
Doctor en
Ciències Químiques
Ph. D. Chemical
Sciences Universitat Autònoma Barcelona 1974
Doctor en
Ciencias Químicas
CÀRREC/ POSITION/CARGO:
Catedràtic/
Full Professor/Catedrático
Visiting
Professor University of Ghent
Belgium (Oct. 2004)
Professor
Emèrit (Oct.
2011)
ADREÇA LABORAL/WORKING ADDRESS/DIRECCION LABORAL:
Universitat de
Girona/ University of Girona/ Universidad de Girona
Institut de
Química Computacional/ Institute of Computational Chemistry/ Instituto de
Quimica Computacional
Campus de
Montilivi. 17071 Girona
ESPANYA/SPAIN/ESPAÑA
TEL/ PHONE: +34
972 418359
FAX: +34 972 418356
// 418361
E-MAIL:
quantumqsar@hotmail.com
IDIOMES/ LANGUAGES/ IDIOMAS
(R=Regular; C=Correct.)
PARLA SPEAKS HABLA LLEGEIX READS LEE ESCRIU WRITES ESCRIBE Espanyol/Spanish/Es
Català/Catalan/Catal
Anglès/English/Inglé
Francès/French/Fran Italià/Italian/Italiano
Alemany/German/Al
Neerlandès/Dutch/H
C C C C C R R C C C C C R R C C C R R R R
PROJECTES FINANÇATS EN ELS DARRERS 10 ANYS
FINANCED RESEARCH PROJECTS IN THE LAST 10 YEARS
PROYECTOS FINANCIADOS EN LOS ULTIMOS 10 AÑOS
A-Títol/Títle/Título
B-Finançat/Financed/Financiado
C-Periode/Period/Período
D-Investigador principal/Main Researcher/Investigador
principal
1.
A: "Construcción de software para el análisis conformacional de moléculas
de gran tamaño, asi como para las medidas de
semejanza molecular como medio
de síntesis de nuevos productos farmacéuticos potencialmente
activos".
B: By C.I.C.Y.T. FAR88-0617
C: 1989-1992 (Quantity: 20.000.000.- pta)
D: Prof. Ramon Carbó
2.A: "Utilització de la semblança molecular per al disseny de nous
productes amb propietats
óptimes"
B: By: C.I.R.I.T. QFN91-4606
C: 1991-1993 (Quantity:10.000.000. -pta)
D: Prof. Ramon Carbó
3.A: "Primer seminari de Girona sobre semblança molecular"
Acció especial dins el
programa de "Quimica Fina"
B: By: C.I.R.I.T. QFN93-4480-E
C: 1993 (Quantity:1.900.000.-pta)
D: Prof. Ramon Carbó
4.A: Infraestructura. Ref: IN95-0633
B: By: DGR-CICYT
C: 1996 (Quantity: 28.000.000.-pta)
D: Prof. Ramon Carbó
5.A:
"Semejanza Molecular Cuántica y Relaciones Estructura-
Actividad"
Ref: SAF96-0158-CO2-01
B: By: CICYT
C: 1996-1998
(Quantity:4.367.000.-Pts)
D: Prof. Ramon Carbó
6. A: "Quantum Similarity" Ref. TXT96-1698
B: By: CICYT
C: 1996 (Quantity: 700.000.-Pts)
D: Prof. Ramon Carbó
7. A:"Investigación
cancerológica"
B: By: Fundació Maria Francisca de Roviralta
C: 1996 (Quantity:2.000.000.-Pts)
D: Prof. Ramon Carbó
8. A: COMET
B: By: European Community ENV4 CT97-0508
C: 1997-2000 (112.000 ECU)
D: Prof. Ramon Carbó-Dorca
9. A: "Mejora trabajos de investigación y docencia"
B: Fundació Mª Fª de Roviralta
C: 1999 (Quantity: 2.231.840.-Pts)
D: Prof. Ramon Carbó-Dorca
10.A.
Infraestructura.PIR-99.Ref.1999-PIRA00163
B. Direcció General de Recerca
C. 1999 (Quantity: 1.200.000,-Pts)
D. Prof. Ramon Carbó-Dorca
11.A. "Estudio QSAR de compuestos antimalariales"
B. Fundación Mª Fª de Roviralta
C. 2000 (Quantity: 1.972.835,- Pts)
D- Prof. Ramon Carbó-Dorca
12.A.
Grups de recerca de Catalunya
B. DGR. Comissionat per a Universitats i Recerca.
C. 2000 (Quantity: 2.500.000,-Pts)
D. Prof. Ramon CarbóDorca
13.A."Desarrollo
de la teoria de la semejanza molecular cuántica en el entorno de modelos QSAR para relacionar la estructura molecular
con su actividad
Biológica y para evaluar la toxicidad de compuestos orgánicos "
B. Plan Nacional I+D; SAF2000-0223-C03-01
C. 2000-2003 (Quantity:
5.631.000,-Pts)
D. Prof. Ramon Carbó-Dorca
14.A."V Girona Seminar on Molecular Similarity"
B. Generalitat de Catalunya.
Direcció General de Recerca ARCS 2000.-202
C. 2000 (Quantity:
200.000,-pts)
D. Prof. Ramon Carbó-Dorca
15.A.Estancias
Profesores Investigadores Año Sabático: Prof. Carlos Bunge (Universidad Nacional Autónoma de México)
B.Generalitat de Catalunya. Direcció
General de Recerca PIV-2000
C.2001-2002 (10 months)(Quantity:3.660.000,-PTA/ 21.035.42 €)
D.Prof. Ramon Carbó-Dorca
16.A.Estancias
Profesores Investigadores Extranjeros en
Régimen de Año Sabático en
España: Prof. Leonel Vera (Universidad Católica del Norte - Chile)
B.Ministerio de Educación Cultura y
Deporte
C.2002 (3 months) (Quantity:1.675.000,-PTA / 10.067 €)
D.Prof. Ramon Carbó-Dorca
17.A."V Girona Seminar on Molecular Similarity"
B. Generalitat de Catalunya. Direcció General de Recerca ARCS 2001
C. 2001 (Quantity:
500.000,-pts)
D. Prof. Ramon Carbó-Dorca
18. A."V Girona Seminar on Molecular Similarity"
B. Ministerio Ciencia y
Tecnologia. AEC2001
C. 2001 (Quantity:
1.000.000,-pts)
D. Prof. Ramon Carbó-Dorca
19. A. "Estudi mecano-quàntic i manipulació a l'escala
atòmica"
B. Generalitat de Catalunya
Direcció General de Recerca ACES01-57/3
C. 2001-2002 (Quantity 8.000.000,-PTA)
D.Prof. Ramon Carbó-Dorca
20.A.Grups Consolidats 2002-2005
B.Generalitat de Catalunya. DURSI. Ref. 2001SGR 00290
C.2002-2005 (Quantity 7.300.000,-PTA)
D.Prof. Ramon Carbó-Dorca
21.A.
Infraestructura
B. Generalitat de Catalunya. DURSI. Ref.
2001PIRA 00151
C.2002-2003
D.Prof. Ramon Carbó-Dorca
22.
A.Estancias Profesores e Investigadores
Extranjeros en España: Dr. Shuwen YAO B.Ministerio de Educación Cultura y
Deporte
C.2002 (18 months) (Quantity: 1.850 € /month 2.900 €/Travel)
D.Prof. Ramon Carbó-Dorca
23.
A."VI Girona Seminar on Molecular Similarity"
B. Generalitat de Catalunya. Direcció General de Recerca ARCS 2000.-202
C. 2003(Quantity: 3.000,-€)
D. Prof. Ramon Carbó-Dorca
23.
A."VI Girona Seminar on Molecular Similarity"
B. MCYT – Acciones Especiales
C. 2003(Quantity: 3.000,-€)
D. Prof. Ramon Carbó-Dorca
24.
A: Bases teóricas e implementación
computacional de las relaciones estructura- actividad
basadas en semejanza molecular
cuántica.
B: Plan Nacional I+D;
BQU2003-07420-C05-01 (Cantidad: 91.000,-€)
C: 2003-2006
D: Prof. Ramon Carbó-Dorca
25.
A:
Referencia: CTQ2006-04410
Organismo que concede el proyecto: MEC (Ministerio de Educación y Ciencia)
Título del Proyecto: Análisis de la función densidad y su relación con la semejanza cuántica, como fundamentos del desarrollo teórico-práctico de la relaciones estructura-propiedad cuantitativas y la topología molecular.
Organismo: Universidad de Girona
Centro: Instituto de Química Computacional
Investigador Principal: Ramon Carbó-Dorca Carré
Inicio proyecto: 01/10/2006
Finalización del proyecto: 30/09/2009
Cantidad concedida: 31.460,-€ :
26. A: Girona Workshop on Theoretical Chemistry 2010
ESTADES EN CENTRES ESTRANGERS (MES DE 4 SETMANES
(Professor Invitat)
STAYS IN FOREIGN CENTRES (MORE THAN 4 WEEKS)
(Invited Professor)
ESTANCIAS EN CENTROS EXTRANJEROS (MAS DE 4 SEMANAS)
(Profesor Invitado)
Centre de Mecanique Ondulatoire
Appliquée CNRS
Paris. França. 1967,68.
Química Quàntica
Research Associate.Division of
Theoretical Chemistry. University of Alberta
Alberta. Canadà. 1968-69. (Postdoctoral Fellow)
Química Quàntica
Laboratorio de Química Cuántica. Universidad de
Pisa
Pisa. Italia. 1974,75.
Química Quàntica
Division of Theoretical
Chemistry. University of Alberta
Alberta. Canadá. 1977-78.
Química Quàntica
Department of Chemistry.
University of Tromsoe
Tromsoe. Noruega. 1978,80.
Química Quàntica
Department of Chemistry. CRAY
Research
Minneapolis. USA. 1992.
Química Quàntica
Dept. of Chemistry. Univ. of
Saskatchewan
Saskatoon. Canada. 1994 (Visiting Professor)
Química Cuántica
Dept. of Applied Chemistry.
Faculty of Engineering. University of Tokio
Tokio . Japó. 1995.
Química Quàntica
Dept. of Applied Chemistry.
Faculty of Engineering. University of Tokio
Tokio . Japó. 1997.
Química Quàntica
Dept.of Chemistry. University of Hyderabad
Hyderabad. India. 1998-99
Química Quàntica
Department of Inorganic and Physical Chemistry. Ghent University.
Gent. Belgique October 2003 –
February 2004
Department of Theoretical Chemistry
Faculty of Engineering
University of Tokyo. Japan. January 2004.
Department of Inorganic and Physical Chemistry. Ghent University.
Gent. Belgique (Professor van U
Gent)
October 2004 – September 2007.
College of Chemical Engineering
University of Petroleum
Beijing. P. R. China. May 2012
RIKEN
Kobe.
Japan. June 2012.
CONGRESSOS/MEETINGS/CONGRESOS
Reunión Bienal de la Real Sociedad Española de Física y Química.
Pamplona (1967)
Tarragona (1971)
Reunión de la Sociétè de Chimie-Physique
Section Mediterranéene
Perpignan (1967)
Barcelona (1968)
Montpellier (1970)
Montpellier (1972)
Montpellier (1973)
Reunión Bienal de la Sección de Química
Orgánica de la Real Sociedad Española de Física y Química
Monasterio de Piedra (1968)
Coloquios Internacionales de Químicos
Cuánticos de Expresión Latina
Paris (1970)
Granada (1971)
Pisa-Cortona (1972)
Arles (1975)
Stressa (1978)
Ginebra (1979)
Barcelona (1981)
Alghero (1982)
Peñiscola (1987)
Roma (1990)
Habana (2008)
Reunión Nacional del Grupo de Biofísica y
Biología Molecular de la Real Sociedad Española de Física y Química
Barcelona (1969)
Valencia (1970)
Quantum Aspects of Macromolecules . IBM Symposium
San José(California) (1972)
International Conference on
the Origin of Life
Barcelona (1973)
Congreso Internacional sobre la Estructura de
los Compuestos
Polihalogenados
Barcelona (1973)
Congreso Internacional para el estudio de los
estados excitados de las moléculas biológicas
Lisboa (1974)
Primer Simposio nacional sobre Evolución
Barcelona (1975)
EMBO Workshop on Chemical Evolution
Barcelona (1975)
International Symposium on Interdisciplinary
Aspects of Photochemistry
Barcelona (1976)
La Chimie Théorique:Aspects Conceptuels et
Applications
Obersteigen (1976)
Reunión de Química Cuántica
Madrid (1976)
Workshop on Quantum Chemistry
Edmonton (1978)
Workshop on current aspects of
Quantum Chemistry
Barcelona (1979)
Barcelona (1981)
Barcelona (1984)
Girona (1988)
Symposium on Theoretical Chemistry
Tromsoe (1980)
International Symposium on
Medicinal Chemistry
Torremolinos (1980)
Reunió del Grup de Química Quàntica de
Catalunya
Barcelona (1985)
Tarragona (1986)
Barcelona (1987)
Girona (1988)
Bellaterra (1989)
Valencia (1990)
Barcelona (1991)
Tarragona (1992)
Girona (1993)
Barcelona (1994)
Bellaterra (1995)
Barcelona (1996)
Bellaterra (1997)
Girona (1998)
Meeting of European Sybyl user group
Zermatt (1986)
Symposium on Computational Chemistry
and Parallel Procesors
Edmonton (1986)
Advanced School on Theoretical
Chemistry
Torun (1987)
VI Escuela Latinoamericana de Química Teórica
Rio de Janeiro (1988)
8th Seminar on Computational
Methods in Quantum Chemistry.
Gl.Avernaes (Odense) (1990)
Workshop on Molecular Quantum
Similarity.
Beilstein Institute. Schloss Korb.Tirol (1992)
1st Congress of the International Society of Theoretical
Physical Chemistry.
Girona (1993)
9th (Strasbourg) Seminar on
Computational Chemistry.
Girona (1993)
1st (Girona) Seminar on
Molecular Similarity.
Girona (1993)
2nd Iberian Joint Meeting on
Atomic and Molecular Physics
Bilbao
(1995)
2nd (Girona) Seminar on
Molecular Similarity.
Girona (1995)
Workshop: Tècniques
computacionals en el modelat
i disseny de molècules
bioactives
Barcelona
(1997)
7th International Conference on
Mathematical Chemistry
Girona (1997)
3rd Girona Seminar on Molecular Similarity
Girona (1997)
Fukuoka Conference on
Theoretical Chemistry
Fukuoka (Japó) (1997)
Discussion Meeting in
Theoretical Chemistry.
Hyderabad. India (1998 )
4th Girona Seminar on Molecular
Similarity
Girona (1999)
17th International Symposium on Polycyclic Aromatic Compounds
Bordeaux (França) (1999)
III Congress of the International Society for Theoretical Chemical
Phisics
México City (México) (1999)
Electron Densities and Electron Distributions Workshop
San Sebastià (Espanya) (2000)
European Congress on Computational Methods in Applied Sciences and
Engineering
ECCOMAS
2000
Barcelona,
11-14 Setembre 2000
V
Girona Seminar on Molecular Similarity
Girona July
(2001)
IV
Seminarios de Estudios Avanzados Sobre Diseño Molecular y Bioinformática
(SEADIMB)
La
Habana (Cuba) 3 - 9 de Febrero (2002)
2nd Biannual Conference on Chemistry
El Cairo (Egypt) 3 - 9 Marzo (2002)
I
Reunión Nacional de Modelización Molecular y Quimioinformática. Barcelona 21 y
22 Marzo 2002)
Ciclo
Conferencias MAGISTER. Centre Especial de Recerca en Química Teórica.
Barcelona 189-21 Abril (2002)
Congreso
Métodos Numéricos en la Ingenieria. Madrid 3-6 Junio (2002).
4th European Conference on Computational Chemistry. Assisi, Italy
1-6 Septembre (2002)
XIX Reunió Xarxa Química Teòrica . Universitat de Girona (July 17 - 18, 2003)
VI Girona Seminar on Molecular Similarity
Girona July , 21-24 (2003)
DFT 2003 Congress
Brussels, Belgium. September
7-12, (2003)
VI Congress of Belgian Quantum Chemists
Gent, Belgium. November 21 (2003)
ICCMSE-2005
Loutraki, Greece, September 25-30 (2005)
VII Congres of Belgian Quantum Chemists
Mons, Belgium. January 27
(2006)
Computers in Scientific Discovery III
Gent, Belgium. February 6-9
(2006)
Chemical reactivity
Brussels, Belgium. April 5-7 (2006)
VII
Girona Seminar
Girona 10-13 Juliol (2006)
QUITEL
33
La
Habana Septiembre (2007)
VIII Girona Seminar
Girona 7-10 July
(2008)
Girona Workshop on Theoretical Chemistry
Girona 8-12 July
(2009)
ICCMSE-2009
Rhodes, Greece, September 28-October 4 (2009)
IX Girona Seminar
Girona 5-8 July
(2010)
Girona Workshop on Theoretical Chemistry
Girona 18-20 October
(2010)
8th Seminars of Advanced Studies on Molecular Design and Bioinformatics
(Seadim 8)
Havana-Varadero 10-15 July
(2011)
Prague Workshop on Theoretical Chemistry
Prague 26-29 September (2011)
Kathmandu 2012 Workshop on Theoretical Chemistry
Atoms, molecules and solids: models and concepts
CONFERENCIES/LECTURES/CONFERENCIAS
- Quantum Molecular Similarity
Molecular Research Institute. Palo Alto. 1992
- Nested do loops and parallel processing
IBM Research Centre. Almaden CA (USA). 1992
-
Semejanza Molecular Cuántica
Departamento
de Química. Universidad de Puerto Rico. Rio Piedras. 1992
-
Aplicaciones de los bucles anidados en Química Cuántica
Departamento de Química. Universidad de Puerto Rico. Rio Piedras. 1992
- Applications of quantum molecular similarity measures
Primer Congrés de la Societat Internacional de Química Física Teòrica. Girona. 1993
- Theoretical Foundation of Quantum Molecular Similarity
Second Iberian Joint Meeting on Atomic and Molecular Physics
Bilbao. 1995
- An Introduction to Quantum Molecular Similarity
Ochanomizu University. Bunkyo-ku, Tokyo. Department of Information
Sciences. Faculty of Science Prof. H.Hosoya. 1996
- Quantum Molecular Similarity
Institute of Molecular Sciences, Okazaki. Prof. S.Iwata.. 1996
- Nested Sums and Nested Do Loops : Parallel Algorithms in Quantum
Chemistry
Computer Center, Nagoya City University. Prof. H.Tatewaki. 1996
- Theoretical Structure of Quantum Molecular Similarity
Department of Synthetic Chemistry and Biological Chemistry
Faculty of Engineering . Kyoto University Prof. H.Nakatsuji. 1996
- Basic Fundaments and Applications of Quantum Molecular Similarity
Parallel Algorithms in Quantum Chemistry
Dept. of Applied Chemistry. Faculty of Engineering University of Tokyo
Prof. K.Hirao. 1996
-
Descriptores moleculares mecanocuánticos. La matriz densidad. El MEP
Curso
de verano "Modelización molecular y diseño de moléculas bioactivas"
El Escorial. 1997
-
Semejanza molecular cuántica. origen de las relaciones estructura-propiedad.
Curso de verano "Modelización molecular y diseño de moléculas bioactivas" El Escorial. 1997
- Molecular Quantum Similarity
Dept. of Chemsitry. Hunter College of the City University of New York.
1997
- Structure-Function Relationship using Quantum Similarity
Centre for Cellular and Molecular Biology. Hyderabad. India. 15 de desembre de 1998
- Quantity Structure Activity Relationships and Quantum Similarity
Dr. Reedy Foundation. Hyderabad. India. 19 de desembre de 1998
- Quantitative Structure-Activity Relationships and Similarity Measures
Molecular Biophysics Unit. Indian Institute of Science. Bangalore.
India. 21 /12/1998
- How similar is a molecule to another?
India Institute for Scientific C. Organic Chemistry Unit. Bangalore.
India. 22 /12/1998
- Extended Density Functions and quantum Chemistry
University of Hyderabad. India. 26/12/1998
- Quantitative Structure-Activity Relationships and Quantum
Similarity
B.R. Ambedkar Mauthawada University. Aurangabad. India. 5/01/1999
- Quantitative Structure-Activity Relationships and Quantum Similarity
Measures
Department of Chemistry. Indian Institute of Technology. Mumbai. India.
7/01/1999
- Quantitative Structure-Activity Relationships and Quantum
Similarity
Indian Institute of Technology. New Delhi. India. 11/01/1999
-
Un viatge a l'Índia.
Fundació
Universitat de Girona: Innovació i Formació. Ed. Mercadal. Girona 3/03/1999
-Semejanza Molecular Cuántica
Universidad Autónoma de Madrid. Madrid 9/11/1999
- Use Quantum Molecular Similarity to the Evaluation of Molecular
Properies.
Conferencia Plenaria en la sección QSAR. 17th International Symposium on
Polyclinic Aromatic Compounds. Bordeaux (Francia). 26/10/1999.
-Quantum Molecular Similarity:Theory and Applications.
III Congress International Society for Theoretical Chemical Physics.
Universidad
Autónoma de México. 10/11/1999.
-
Semejanza Molecular Cuántica.
Instituto
de Física
Universidad
Nacional Autónoma de México. México DF 17/11/1999.
-Relaciones
Estructura-Actividad Cuántica.
Instituto
de Física
Universidad Autónoma de México. México DF 19/11/1999
-Mathematical
Elements of Quantum Electronic Density Functions
"Electron
Densities and Electron Distributions Workshop
Facultad de Químicas. San Sebastian. España. 27/04/00
-Quantum Quantitative Structure-Activity Relationships (QQSAR): A
Comprehensive Discussion Based On Inward Matrix Products, Employed As A Tool To
Find Approximate Solutions Of Strictly Positive Linear Systems And Providing A
QSAR-Quantum Similarity Measures Connection.
Congres ECCOMAS 2000. World Trade Center. Barcelona . Spain 11/09/00
-"Extended Wavefunctions And Generalized Quantum
Structure-Properties Relationship"
V
Girona Seminar on Molecular Similarity. Girona
Spain 16/07/01
-"Teoría
y Aplicaciones de la Semejanza Cuántica"
Centro
de Ingeniería Genética y Biotecnologia La Habana .Cuba 07/08/01
-"Extended Wave Function and Sobolev Spaces."
Laboratoire de Chimie Theorique. Universite P&M. Curie. Paris. France (14/01/02)
-"Las
bases teóricas de la semejanza cuántica" Invited Plenary Lecture
SEADIM-IV Universidad de la Habana. Cuba 04/02/02
-"Theoretical Foundation for Quantum QSAR" Invited Plenary
Lecture
2nd Biannual Conference on Chemistry. University of El Cairo. Egipt (04/03/02)
-"Relaciones
estructura-actividad cuánticas"
I
Reunión Nacional de Modelización Molecular y Quimioinformática. Barcelona 21 y
22 Marzo 2002
-"Espacios
de Sobolev y Funciones de Onda Extendidas"
Cicle
Conferències MAGISTER. Centre Especial de Recerca en Química Teórica. Barcelona
19/04/02
-"Elementos
matemáticos para la discretización de la structura molecular" Invited
Plenary Lecture
V Congreso Métodos Numéricos en Ingenieria. Madrid , 6/06/02
-“Algorithmic, Mathematical and Geometrical Stuctures Useful in
Computational and Quantum Chemistry” - Invited Plenary Lecture
4th European Conference on Computational Chemistry. Assisi, Italy,
1/09/02
-“Extended Wave and Density Functions”
Lecture
Department of Inorganic and Physical Chemistry. Ghent University. Gent. Belgique 17/03/03
-“Space Structure and Quantum
Mechanics”
Lecture:
VI Girona Seminar on Molecular Similarity – Girona. 21/07/03
-“Theoretical Foundations of Quantum Similarity”
Invited Plenary Lecture
VI Congress of Belgian Quantum Chemists – Gent. Belgium 21/11/2003
-“Applications of Quantum Similarity”
Lecture
Universite de Namur. Belgique. 10/12/ 2003
-“Quantum Similarity”
Lecture
Toyohashi University. Japan. 9/1/2004
-“Space Structure and Quantum Mechanics”
Lecture
Tokyo University. Japan.
14/1/2004.
-“Quantum QSPR”
Invited Lecture
9th European Workshop on Quantum Systems in Chemistry & Physics
(QSCP-IX)
Les
Houches (France) September 25-30, 2004
-
Curso: Semejanza Cuántica.
Laboratorio
de Química Teórica. Facultad de Ciencias Básicas, Universidad de Pamplona,
Pamplona.
Colombia. 18, 19, 20 April 2005
-“Aspects
Mathematiques de les Fonctions Densite at de la Similarite Quantique”
Laboratoire
de Chimie Theorique. Universite Henri
Poincare.
Nancy. France. Juin 30, 2005.
-“Molecular Quantum Similarity Measures in Minkowski Metric Vector
Semispaces”
Invited Lecture
International Conference in Computational Methods in Sciences and
Engineering. CCMSE 2006. Loutraki (Greece) October 21-26, 2005
-“Theoretical Foundations of Quantum-Quantitative Structure-Properties
Relationships (Q-QSPR)”
Invited Plenary Lecture
12th
International Workshop on Quantitative Structure-Activity Relationships in
Environmental Toxicology. Lyon. France. May 8-12, 2006
-“Atomic
partition of first order LCAO-MO density functions:Metric structure and
practical applications“
Invited
Plenary Lecture
VII Girona Seminar
on the Nature of the Chemical Bond. July 8-13, 2006.
-“Some
questions about the mathematical structure of the density functions”
Universidad de La Habana. La Habana. Cuba. Febrero 2007.
-“Mathematical
aspects of first order density functions”
III Annual
Meeting of the International Academy of Mathematical Chemistry
Dubrovnik. June
2007.
-“Quantum
Quantitative Structure-Properties Relationships (QQSAR) ”
Math/Chem/Comp
2007 ; Dubrovnik. June 2007.
-“Semblança Quàntica:
L’estat de la qüestió”
Invited Plenary Lecture
QUITEL 33 La Habana
Septiembre 2007.
-“Fukui
Functions”
Invited
Lecture
VIII Girona
Seminar on Aromaticity July 2008
-“General
Framework of Quantum QSPR: Theory and applications”
The
International Conference on Simulations and Dynamics for Nanoscale and
Biological Systems
Invited
Lecture
March 4-6
2009 Tokyo University (Japon)
“Density
Gradient Quantum Similarity Measures”
ICCMSE-2009
Rhodes,
Greece, September 28-October 4 (2009)
-“LCAO MO
First Order Density Functions: Partition in Monocentric and Bicentric Terms,
Reciprocal MO Spaces, Invariant Transformations and Euclidian Atomic
Populations”.
2009 Girona
Workshop on Theoretical Chemistry
July 9-11
2009 Cap Roig (Girona)
Cicle de
Conferències:El Desafiament del S XXI: veu de la Ciència
Química
cuàntica: una visió global de la química
25 de maig 2010
Residència del
CSIC (c. Egipcíaques, BCN)
“A study on
atomic populations”
Ramon
Carbó-Dorca*, Luz Dary Mercado
IX Girona
Seminar
Girona July
2010
“Some Aspects
on Quantum Similarity”
Ramon
Carbó-Dorca
Girona
Workshop on Theoretical Chemistry
Girona
October 2010
“Introduction
to quantum similarity &
Quantum quantitative structure properties relationships”
Invited Lecture
SEADIM 8 Habana Sessions
Univ. de la Habana
(Cuba)
July 2011
“Tensorial
discrete molecular representations”
Invited
Lecture
SEADIM 8 Varadero Sessions
Univ. De la
Habana (Cuba)
July 2011
“Symmetrical
Overlap transformations of function basis sets:
The LCAO MO
and quantum similarity practical cases”
Prague
Workshop on Theoretical Chemistry
Institute of
Chemical Process Fundamentals
Academy of
Sciences of the Czech Republic
September 2011
“Quantum
Similarity a basic approach and some applications”
Nepal
Chemical Society and Central Department of Chemistry,
Tribhuvan
University, Kathmandu, Nepal
April 20,
2012 [2069/01/08 Nepali calendar]
TESIS DOCTORALS/DIRECTED THESIS/TESIS DOCTORALES
1."Teoría Generalizada del Campo Autocoherente: Aplicación al estudio del NO2"
J.M.Riera (IQS). 1974.
2."Los Operadores de Acoplamiento en el
método de Hartree-Fock"
R.Gallifa (IQS). 1976.
3."Consideraciones sobre los métodos
semiempíricos y sus apliciones: Análisis Conformacional, propiedades
moleculares y reactividad"
R.Caballol (IQS). 1976.
4."Consideraciones sobre las
aplicaciones de los OM en las relaciones Estructura-Actividad"
M.Martín (IQS). 1976.
5."Potenciales e interacciones
electrostáticas moleculares: Teoría y aplicaciones"
M.Martín (UAB). 1979.
6."Catalonia-80:Un sistema general de
cálculo SCF 'ab initio' implementado en miniordenadores"
J.Gregori (IQS). 1981.
7."Sobre la classificació teórica dels
substrats i inhibidors de la monoaminaoxidasa (MAO)"
F.Sanz (UAB). 1982.
8."Relaciones Estructura-Actividad"
J.A.Farré (IQS). 1985.
9."Càlculs 'Ab Initio' de sistemes
moleculars: el paquet de programes GOTHLAND/85"
Ll.Domingo (IQS). 1989.
10."Cálculos relativistas sobre
estructuras electrónicas"
Ll.Molino (UB). 1990.
11."Semblança Molecular Quàntica"
B.Calabuig (UAB). 1992.
12."HF States Energy Spectra for
Icosahedral Open Shell Structures"
J.M.Oliva (IQS). 1994.
13."Fonaments
Teòrics i Aplicacions de la Semblança Quàntica"
E.Besalú (UdG).1995.
14.
"Desenvolupament Computacional de la Semblança Molecular Quàntica"
P. Constans (UdG). 1997.
15 "Representació i noves mesures de
Semblança Molecular Quàntica"
X. Gironés (UdG) 2002
16.
"Estructura computacional de les mesures de Semblança Quàntica"
L. Amat (UdG) 2003
17. “Molecular
Quantum Similarity in QSAR: Applications in Computer-Aided Molecular Design”
A. Gallegos (UdG) 2004
18.
TESIS EN CURS/ Ph.D. THESIS WORK IN PROGRESS/TESIS EN CURSO
1. "Xarxes de
funcions distribuïdes en l'espai"
A. Bach (UdG) En curs.
2.
"Aplicació de les mesures de Semblança Molecular Quàntica a estudis
QSAR"
D. Robert (UdG) En curs.
3. “Semejanza
Cuántica: Aplicaciones a las Relaciones Estructura-Propiedades”
L. D. Mercado Madrid (UdG) En curs.
4. “Bases teóriques
de les Relacions Estructura-Propietats Quàntiques”
A. J. Sánchez Ruiz (UdG) En curs.
ALTRES/OTHER/OTROS
A)Societats Científiques/ Scientific Societies/Sociedades Científicas
1.American Chemical Society
2.American Physical Society (life member)
3.Grup de Química Teòrica de Catalunya
4.International Society of Quantum Biology (life member)
5.International Society of Mathematical
Chemistry
6.International Society for Theoretical
Chemical Physics
7.Real Sociedad Española de Química y Física
8.Societat Catalana de Ciències
9.New York Academy of Sciences
10.IEEE Computer Society
11.American Association for the Advancement of
Sciences.
12.International Academy of Mathematical
Chemistry
B) Activitats/Activities/Actividades
1. Organizer of the XII Congreso de Química Teórica de Expresión Latina. Barcelona, 1981
2. Member of the Editorial Commitee of the journal Science. Barcelona, 1980-85
3. Cofounder of the Grup de Química Quàntica de Catalunya. Barcelona, 1985
4. Organizer
of the Workshop on Quantum Chemistry.
Institut Químic de Sarrià 1979,1981,1984
Col.legi Univ. de Girona 1988
5. Member of
the Editorial Board of the International Journal of Quantum Chemistry.
1989-1993
6.
Coordinator of the Summer Course of the Universitat de Girona on Computational
Chemistry.
1st........................(July 1988)
2nd........................(July 1989)
3rd........................(July 1990)
4th........................(June 1991)
5th........................(June 1992)
6th........................(July 1994)
7th.........................(July
1995)
7. Cofounder and member of the Board of
Directors of the International Society of Theoretical Physical Chemistry, 1990.
8. Founder
and director of the Institute of Computational Chemistry of the University of
Girona. 1992-2005
9. Fellow of
Cray Research and "Fundació Catalana per a la Recerca", 1992
10.Organizer
and president of the 1st. Congress of the International Society of Theoretical
Chemical Physics, Girona, 1993
11.Organizer
and president of the IX (Strasbourg) Seminar on Computational Chemistry,
Girona, 1993
12.Organizer
and president of the 9ª meeting of the Grup de Química Quàntica de Catalunya,
Girona, 1993
13.Organizer
and Chairman of the I (Girona) Seminar on Molecular Similarity, Girona, 1993
14.Life
member of the International Biographical Association. Cambridge, 1993
15.Medal
"Narcís Monturiol" of the Generalitat de Catalunya. 1993
16.Member del
Management Board of the Programa COST-Chemistry D3, 1994
17.Life
Member of the American Biographical Institute Research Association 1994
18.Organizer
and Chairman of the II (Girona) Seminar on Molecular Similarity, Girona, 1994
19.Member of
The Order of International Fellowship International Biographical Association,
Cambridge, 1994
20.Member of
the Editorial Advisory Board of the Journal of Mathematical Chemistry, (1994-…
)
21.Coordinator
of the tematic net: "Grup de Química Teòrica de Catalunya" sponsored by CIRIT (1994-1995)
22.Coeditor
with Prof. P. Mezey of the book series "Molecular Similarity" edited
by JAI Press (USA) (1995-… )
23.Fellow of
the Japan Society for the Promotion of Science (1995-1996)
24. Organizer
and Chairman of the III (Girona) Seminar on Molecular Similarity.
Girona. (1997)
25. Jawaharlal Nehru Professor
University of Hyderabad. 1998
26. Organizer
and Chairman of the IV (Girona) Seminar on Molecular Similarity.
Girona.1999
27. Acte Acadèmic: 200 PAPER-Prof. R. Carbó Dorca. IQC Universitat de Girona
(10/03/2000)
28. Member of
the Editorial Board of the ECCOMAS 2000 Proceedings.(2000)
29. Chairman
of the Computational Chemistry Session.
ECCOMAS 2000. Barcelona 11-14 September
2000
30.Organizer
WORKSHOP ON PRESENT TRENDS IN THEORETICAL CHEMISTRY.
IQC, Girona. September 16th 2000
31. Organizer
and Chairman of the V Girona Seminar on Molecular Similarity.
Girona. 2001
32. Chairman
of the Physical Chemistry Session.
BIANNUAL CONFERENCE ON CHEMISTRY, El
Cairo (Egipte) 4-7 March 2002
33. Member of
the Technical Board of the CEPBA-IBM Research Institute.
31. Organizer
and Chairman of the VI (Girona) Seminar on Molecular Similarity.
Girona. 2003
32. Chairman
of the VII (Girona) Seminar on Molecular Similarity
Girona 2006
33. Elected
Member of the International Academy of
Mathematical Chemistry
Dubrovnik 2007
34.Chairman
of the VIII (Girona) Seminar Girona 2008
35. Chairman
and Organizer of the 2009 Girona Workshop on Theoretical Chemistry.
Cap Roig (Girona) 2009.
36. Chairman
and Organizer of the 2010 Girona Workshop on Theoretical Chemistry.
Girona 2010.
C) Cursos impartits/Delivered Courses/Cursos Impartidos
-"Semblança Molecular Quàntica". Universitat de Girona. 1992
-Molecular Research Institute. Palo Alto CA
(USA). 1992
-IBM Research Centre. Almaden CA (USA). 1992
-Departamento de Química. Universidad de Puerto Rico. Rio Piedras. 1992
-CICYT. Madrid. 1993
-Centro Brasileiro de Pesquisas. Fisicas. Rio de Janeiro (BRASIL). 1993
-"Enginyeria Molecular". Universitat
de Girona. 1993
-Department of Chemistry. University of
Saskatchewan. Saskatoon (Saskatchewan). Canada. 1993
-Laboratoris Vita S.A. Sant Joan Despi. Barcelona. 1993
-Facultat de Farmacia. Dept. de Química
Física. Universitat de València. València. 1995
-"Quantum Molecular Similarity"
within II (Girona) Seminar on Molecular Similarity. Universitat de Girona. 1995
-Quantum Similarity. School of Chemistry. University of Hyderabad. India. 1999
-Quantum
Similarity. Bogotá. Colombia. April 2005.
-Quantum Chemistry. University of Petroleum. Beijing. P. R. China. May 2012.
LLIBRES/ BOOKS/ LIBROS
L- Autor/Author
E- Editor
1. R. Carbó.
"El Origen de la Vida"
Editorial Salvat.Barcelona. 1975 L
2. R. Carbó.
"Introducción a la Teoría de Matrices"
Colección Exhedra. Editorial Alhambra. Madrid. 1976 L
3. R. Carbó
"A General SCF Theory"
Lecture Notes
in Chemistry (vol. 5)
Editorial Springer Verlag. Berlin. 1978 L
4."Current
Aspects of Quantum Chemistry"
Studies in
Physical and Theoretical Chemistry.21
Editorial Elsevier. Amsterdam. 1982 E
5. R. Carbó. "Algebra Matricial y Lineal"
Serie Schaum. Editorial Mac Graw-Hill. Madrid. 1987 L
6."Quantum
Chemistry : Basic Aspects, Actual Trends "
Studies in
Physical and Theoretical Chemsitry.62
Editorial Elsevier. Amsterdam. 1989 E
7."SCF
Theory"
Studies in
Physical and Theoretical Chemistry.70
Editorial Elsevier. Amsterdam. 1990 E
8."Molecular
Similarity and Reactivity: From Quantum Chemical to Phenomenological
Approaches"
Understanding
Chemical Reactivity.14
Kluwer Academic Publishers. Amsterdam. 1995 E
10. R. Carbó-Dorca,
P.G. Mezey (Editors)
Advances in Molecular Similarity. Vo. 1
JAI Press London 1996 E
11. R. Carbó-Dorca,
P. Mezey (Editors)
Advances in
molecular similarity. Vol. 2
JAI Press London 1998 E
12. R.
Carbó-Dorca, D. Robert, L. Amat, X. Gironés, E. Besalú.
"Molecular Quantum Similarity in QSAR and Drug Design" Lecture Notes in Chemistry . Vol 73
Editorial Springer Verlag. Berlin. 2000 L
13. R.Carbó-Dorca,
"Ciència i
pensament: què és la ciència?"
Col.lecció
d'humanitats Volum 9 .
Ed: Servei de Publicacions de la Universitat de Girona, 2000 E
14.R. Carbó-Dorca,
X.Gironés, P.G.Mezey (Editors)
The
fundamentals of Molecular Similarity
Kluwer Academic/ Plenum publishers, New York 2001 E
15.R.Carbó-Dorca
(Editor)
"Origen i
destí de l'home"
Col.lecció d'humanitats
Volum 13 .
Ed: Servei de Publicacions de la Universitat de Girona, 2001 E
16.R.Carbó-Dorca
¿Por qué las cosas son así
y no de otra manera?
Servicio Publicaciones de
la Universidad de Oviedo
Ed:Servicio de publicaciones Universidad de Oviedo (2001) 1-225 L
17. R.Carbó-Dorca
El temps físic
El temps i la Humanitat. Llibres a l'abast. Ed. 62 , 380 (2003) L
Acceptats/In Press/Acceptados
R.Carbó-Dorca
Mathematical
Foundation of Quantum Similarity.
Kluwer Academic/ Plenum publishers, New York L
Publicacions Literàries/Publicaciones Literarias/Literary Publications
1. R. Carbó-Dorca
La Neu dels Dies (Poemes en Prosa)
Autoeditat (2000) L
2. R. Carbó-Dorca
Històries d’Ultraciència (Relats Curts)
CCG Edicions Girona (2001) L
3. R. Carbó-Dorca
Cap de Mil.leni (Poema)
CCG Edicions Girona (2003) L
4. R. Carbó-Dorca
Laberint de Laberints (Novel·la)
CCG Edicions Girona (2007) L
5. R. Carbó-Dorca
El Dhammapada
(Traducció-Edició)
Edicions a Petició Girona (2011) L
6. R. Carbó-Dorca
El Llangant Blau (Novel·la)
CCG Edicions Girona (2012) L
BIBLIOGRAFIA/ BIBLIOGRAPHY
A - Articles/ Papers/ Articulos
AD- Articles Divulgació/ Popular Science Papers/ Artículos de Divulgación
CL- Capítols Llibre/ Book Chapters/
Capítulos Libro
CLD- Capítols Llibre Divulgació/ Popular
Science Book Chapters/ Capítulos Libro Divulgación
1965
1. J.Molina,R.Carbó.
"Cálculo teórico del
calor de quimisorción del hidrógeno sobre metales"
Afinidad,22(1965)101. A
2. R.Carbó,J.Molina.
"Cálculo teórico del
calor de quimisorción de moléculas con enlaces p sobre metales"
An.R.Soc.Esp.Quim.Fis.,61(1965)1169. A
3. R.Carbó,C.A.de
Carbó,J.Molina.
"Cálculo de la energía
del estado fundamental de moléculas diatómicas mediante un método
LCAO-SCF"
Afinidad,22(1965)403. A
4. R.Carbó, J.Straub.
"Cálculo de integrales
moleculares bicéntricas"
Afinidad,22(1965)414. A
1966
5. R.Carbó.
"Estimación de las
propiedades de los gases:Cálculo de la ecuación de estado y de los coeficientes
de transporte para gases puros a baja densidad"
Afinidad,22(1966)405. A
1967
6. R.Carbó.
"Sur
l'extension d'une methode SC-HMO a l'étude des heterocycles
conjugués"
C.R.Acad.Sc.Paris,264(1967)150. A
7.R.Carbó.
"Étude
Théorique de la Chimisorption du système Hydrogène-Metal"
An.Acad.Bras.Ciencias,39(1967)117. A
8.J.E.Straub,R.Carbó.
"Estudio mediante el
método HMO de algunas estructuras derivadas de la hidracina: Estructuras tipo
bencilidenhidracina"
Afinidad,24(1967)9. A
9.R.Carbó,J.Pons.
"Sobre la relación
entre los métodos SCHMO y SCF-LCAO semiempírico"
Afinidad,24(1967)102. A
10.R.Carbo,J.Straub.
"Use of
a semiempiriical SCF-LCAO method for the study of s bonds"
An.R.Soc.Esp.Quim.Fis.,63(1967)373. A
11.R.Carbó.
"Generalización del
método HMO para los ciclos conjugados persustituídos"
An.R.Soc.Esp.Quim.Fis.,63(1967)379. A
12.R.Carbó,C.Simó.
"Cálculo generalizado
del segundo coeficiente del virial para gases de dos y tres dimensiones"
Afinidad,24(1967)291. A
1968
13.R.Carbó.
"Descripción de un
método de Hückel autocoherente"
An.R.Soc.Esp.Quim.Fis.,64(1968)147. A
14.R.Carbó.
"Algunas
puntualizaciones sobre los métodos de Hückel autocoherentes"
Afinidad,25(1968)203. A
15.R.Carbó.
"Notas sobre un método
de Hückel extendido iterativo"
Afinidad,25(1968)209. A
1969
16.R.Carbó,M.S.de
Giambiagi,M.Giambiagi.
"Comparative
Borazarobenzenes calculations following different methods"
Theoret.Chim.Acta (Berl.),14(1969)147. A
17.R.Carbó,M.S.de
Giambiagi,M.Giambiagi.
"Sequence
of energy levels in molecular calculations with a nonorthogonal basis"
Nuovo Cimento,59(1969)204. A
18.R.Carbó,S.Fraga.
"AVE CI
SCF studies in molecular structure: (I)Selection of parameters"
An.R.Soc.Esp.Quim.Fis.,65(1969)365. A
1970
19.R.Carbó.
"The
perturbation theory for non-degenerate states and the Extended Hückel
Method"
Theoret.Chimica Acta (Berl.),17(1970)74. A
20.R.Carbó.
"A
modified Del Re method"
Theoret.Chimica Acta (Berl.),18(1970)170. A
21.R.Carbó,M.Pardillos.
"Una relación entre
estructura y actividad biológica en los esteroides"
Afinidad,27(1970)513. A
22.R.Carbó,S.Fraga
"AVE CI SCF studies in
molecular structure:(II)Small polyatomic molecules"
An.R.Soc.Esp.Quim.Fis.,66(1970)271. A
23.R.Carbó,C.A.Ponce y F.H.Ferretti.
"Un estudio SCHMO de
los complejos de transferencia de carga entre tetraciano-etileno y aminas
aromáticas"
An.R.Soc.Esp.Quim.Fis.,66(1970)543. A
24.R.Carbó.
"Aplicación del método
de Del Re modificado a las moléculas de interés biológico:(II) Poliminoácidos
en hélice alfa"
An.R.Soc.Esp.Quim.Fis.,66(1970)945. A
25.R.Carbó,S.Fraga.
"AVE CI
SCF studies in molecular structure: (III)Five-membered heterocycles with
nitrogen and oxygen"
An.R.Soc.Esp.Quim.Fis.,66(1970)401. A
1971
26.R.Carbó.
"A note
on a Roothaan procedure"
Chem.Phys.Lett.,8(1971)75. A
27.R.Carbó.
"The
off-diagonal matrix elements in the EHT method"
Anales de Física,67(1971)83. A
28.R.Carbó.
"On a
method to solve the secular equations with a non-orthogonal basis set"
Anales de Física,67(1971)85. A
29.R.Carbó,J.M.Riera.
"Aplicación del método
de Del Re modificado a las moléculas de interés biológico:(III) Insulina"
Afinidad,28(1971)285. A
30.R.Carbó,S.Fraga.
"The
electronic structure of aniline and phenol"
Anales de Física,67(1971)171. A
31.J.Bertrán,R.Carbó,T.Moret.
"Estudio teórico de
los fenómenos de orientación en la reacción de Diels-Alder"
Anales de Química,67(1971)489. A
32.R.Carbó.
"A generalized
perturbation theory theorem"
Rev.Roumaine de Chimie,16(1971)1155. A
33.R.Carbó,M.S. de
Giambiagi,M.Giambiagi.
"Structure
electronique de l'hydroxy-10 bora-10 aza-9 phenanthrene"
Bull.Soc.Chim.France,(1971)2515. A
34.C.Arnau,R.Carbó,S.Huzinaga.
"Algunas
consideraciones sobre los niveles energéticos de los hamiltonianos
monoelectrónicos"
Afinidad,28(1971)1147. A
35.R.Carbó,F.Gomis,M.Martín,J.M.Riera.
"Aplicación del método
de Del Re a las moléculas de interés biológico:(IV) Algunas relaciones
estructura-actividad"
Afinidad,28(1971)1166. A
36.R.Carbó,M.Martín,J.M.Riera.
"Aplicación del método
de Del Re a las moléculas de interés biológico:(V) Algunas relaciones
esttructura-actividad"
Afinidad,28(1971)1289. A
37.R.Carbó.
"Aplicación del método
de Del Re modificado a las moléculas de interés biológico:(I) Polipéptidos de
pequeño tamaño"
Anales de Química,67(1971)1199. A
1972
38.C.Arnau,R.Carbó.
"Virtual orbitals in
SCF Theory: (III) Perturbational Treatment"
Chem.Phys.Lett.,13(1972)82. A
39.R.Carbó,S.Fraga.
"AVE CI
SCF studies in molecular structure:(IV)Six-membered heterocycles with nitrogen
and oxygen"
Anales de Física,68(1972)21. A
40.R.Carbó,R.Gallifa.
"Perturbational
treatment of the non-orthogonality problem"
Nuovo Cimento,10(1972)576. A
41.R.Carbó.
"Generalized
Rayleigh-Schrödinger Perturbation Theory"
Intl.J.Quantum Chem.,6(1972)609. A
42.R.Carbó,D.Obach,J.Segura,C.Suñol.
"Técnicas
de cálculo simplificadas en el modelo deslocalizado"
Afinidad,29(1972)865. A
43.C.Arnau,R.Carbó,S.Huzinaga.
"Eigenspace
manipulation in SCF Theory"
Intl.J.Quantum Chemistry,6(1972)843. A
44.
R.Carbó,R.Gallifa.
"Teoría de
perturbaciones múltiple para sistemas no degenerados:(I)Perturbaciones de
primer orden en el hamiltoniano"
Anales de Física,68(1972)197. A
45.M.Martín,R.Carbó.
"Derivados del
Miracil-D:Relación actividad carcinoestática-estructura electrónica
localizada"
Rev.Roumaine de Chimie,17(1972)1963. A
46.M.Giambiagi,M.S. de
Giambiagi,R.Carbó.
"Propietés
électroniques des diborodiazabenzénes"
J.Chim.Phys.,69(1972)1298. A
1973
47.R.Caballol,J.M.Riera,R.Carbo.
"Analyse
Conformationelle de la Glycine"
J.Chim.Phys.,70(1973)154. A
48.R.Carbó,J.M.Riera.
"Un estudio
comparativo de la aproximación NDDO"
Anales de Física,69(1973)1. A
49.R.Carbó,R.Gallifa.
"Double
Perturbation theory and generalized secular equations"
Nuovo Cimento,17(1973)46. A
50.R.Carbó,R.Gallifa.
"Teoría de Pertubación
múltiple para sistemas no degenerados: (II) Perturbaciones de primer orden en
la métrica y en el Hamiltoniano"
Anales de Física,69(1973)331. A
1974
51.R.Carbó,R.Caballol,M.Martín,J.M.Riera.
"Estudio
Conformacional de Alquilaminas: 2-haloetanolaminas"
Afinidad,31(1974)31. A
52.R.Caballol,R.Gallifa,M.Martín,R.Carbó.
"All valence electron
wavefunctions and electrostatic molecular potentials under zero differential
overlap approximation"
Chem.Phys.Lett.,25(1974)89. A
53.R.Caballol,R.Carbó,M.Martín,J.M.Riera.
"Etude
Conformationelle d'ethylamines plychlorees"
J.Chim.Phys.,71(1974)295. A
54.R.Carbó.
"Eigenspace
manipulation in SCF Theory: General Formalism"
Intl.J.Quantum Chemistry,8(1974)423. A
55.R.Caballol,R.Gallifa,J.M.Riera,R.Carbó.
"Generalized
Open Shell SCF Theory"
Intl.J.Quantum Chemistry,8(1974)373. A
56.R.Caballol,R.Carbó,M.Martín.
"Ground
and First Excited States electrostatic molecular potentials of ketene and
diazomethane"
Chem.Phys.Lett.,28(1974)422. A
57.M.Martín,R.Carbó.
"Una correlación entre
estructura y actividad con derivados de la purina como inhibidores de la
adenina-fosforibosil transferasa"
Afinidad,31(1974)757. A
58.R.Carbó.
"Las relaciones
Estructura-Actividad: una discusión sobre la búsqueda de nuevas substancias
biológicamente activas"
Afinidad,31(1974)733. A
59.R.Carbó,M.Martín,R.Zalentain.
"Aplicación del método
de Del Re a las moléculas de interés biológico:(VI)Relaciones
Estructura-Actividad para algunas triptaminas y feniletilaminas"
Afinidad,31(1974)853. A
1975
60.R.Carbó,R.Gallifa,J.M.Riera.
"Some
remarks about a generalized SCF Coupling Operator Open Shell Theory"
Chem.Phys.Lett.,30(1975)43. A
61.J.Bertrán,E.Silla,R.Carbó,M.Martín.
"Electrostatic
Molecular Potential as a static index in the study of aromatic
substitutions"
Chem.Phys.Lett.,31(1975)267. A
62.J.A.Hernández,R.Carbó.
"Multicentric
Expansions for Isosceles H3++ Configurations"
J.Chem.Phys.,62(1975)2637. A
63.M.Martín,R.Carbó,C.Petrongolo,J.Tomasi.
"Structure-Activity
Relationships of Phenethylamine:A comparison of Quantum Mechanical SCF 'ab
initio' and semi-empirical calculations"
J.Am.Chem.Soc.,97(1975)1338. A
64.M.Gassiot,E.Fernández,G.Firpo,R.Carbó,M.Martín.
"Empirical
Quantum Mechanical Approach to Structure-Gas Chromatrographic retention index
relationships:(I)Sterol acetates"
J.Chromatogr.,108(1975)337. A
65.R.Carbó,M.Martín.
"Electrostatic
Molecular Potentials: Mulliken Approximation"
Intl.J.Quantum Chemistry,9(1975)193-214. A
66.G.Firpo,M.Gassiot,M.Martín,R.Carbó.
"Predicción de los
índices de retención gas-cromatográficos a través de un método de correlación
con datos estructurales de origen químico-cuántico"
Afinidad,32(1975)333. A
67.R.Carbó,R.Gallifa,J.M.Riera.
"A new
look on SCF Theory"
Chem.Phys.Lett.,33(1975)545. A
68.J.M.Barriel,J.M.Riera,F.Sanz,R.Caballol,M.Vidal,R.Carbó.
"Extended
Hückel Theory of Hydrogen-Molecule interactions"
Intl.J.Quantum Chemistry,9(1975)1021. A
1976
69.G.Firpo,M.Gassiot,M.Martín,R.Carbó,X.Guardino,J.Albaigés.
"Empirical
Quantum Chemical approach to structure-gas chromatographic retention index
relationships"
J.Chromatogr.,117(1976)105. A
70.R.Caballol,R.Gallifa,M.Martín,R.Carbó.
"Excited
State Electrostatic Molecular Potentials of Formaldehyde"
Proceedings
of the International Meeting on Excited States of Biomolecules.Lisbon
John Wiley(New York)(1976)66. CL
71.W.P.Purcell,M.Martín,R.Carbó.
"Las relaciones
estructura-actividad cuantitativas (REAC) en el diseño de fármacos"
Afinidad,33(1976)159. A
72.R.Carbó.
"Werner Heisenberg en
el Laberinto"
Afinidad,33(1976)413. AD
73.R.Caballol,R.Carbó,R.Gallifa,J.A.Hernández,M.Martín,J.M.Riera.
"Theoretical
Interstellar and Prebiotic Organic Chemistry:A Tentative Methodology"
Origins of Life,7(1976)163. A
1977
74.R.Carbó,J.M.Fornós,J.A.Hernández,F.Sanz.
"Electrostatic
Corrections to Extended Hückel Theory"
Intl.J.Quantum Chemistry,11(1977)271. A
75.R.Carbó,J.A.Hernández.
"A
General Multiconfigurational Paired Excitation Self-Consistent Field Theory (MC
PE SCF)"
Chem.Phys.Lett.,47(1977)85. A
76.R.Carbó,J.A.Hernández,F.Sanz.
"Unconditional
Convergence in SCF Theory: A General Level Shift Technique"
Chem.Phys.Lett.,47(1977)581. A
77. R.Carbó.
"Boro,Hidrógeno y
Compañía,en donde se relata la vida (científica) de W.N.Lipscomb, Premio Nobel
de Química 1976"
Afinidad,34(1977)11. AD
78.R.Carbó,M.Martín,V.Pons.
"Application
of Quantum Mechanical Parameters in Quantitative Structure-Activity
Relationships:Development of an Electrostatic Interaction Hypothesis"
Afinidad,34(1977)348. A
1978
79.R.Carbó,C.Arnau.
"Aproximaciones no-empíricas
en la teoría LCAO MO:Fundamentos y aplicaciones"
Afinidad,35(1978)71. A
80.R.Carbó,C.Arnau.
"A
general representation of atomic orbital charge distributions with some
applications to Mulliken's approximation and population analysis"
Gazzeta Chimica Italiana,108(1978)171. A
81.R.Carbó,Ll.Domingo,J.M.Ferrer.
"Una introducción a
los Poliominós Tridimensionales y otros entretenimientos"
Ibérica,194(1978)391. AD
82.R.Carbó,C.Arnau.
"Mathematical
basis of approximate MO theories:Origin of Mulliken's magic formula"
Intl.J.Quantum Chemistry,14(1978)209. A
83.X.Mora,R.Carbó.
"Ilya
Prigogine:Premio Nobel de Química 1977"
Afinidad,35(1978)321. AD
1980
84.R.Carbó,Ll.Domingo,J.Gregori.
"SCF Theory
of Multiplet States"
Intl.J.Quantum Chemistry,17(1980)725. A
85.R.Carbó,R.Caballol,M.Martín.
"Role of
the molecular environment on the carbonyl electrostatic molecular potential: a
comparative study of ground and excited states"
Anales de Química,76(1980)205-213. A
86.R.Carbó,J.Grimalt,Ll.Victory.
"Una aplicación del
método de Hückel extendido al estudio de los compuestos de coordinación"
Afinidad,37(1980)187. A
87.R.Carbó,L.Leyda,M.Arnau.
"How
similar is a molecule to another? An electron density measure of similarity
between two molecular structures"
Intl.J.Quantum Chemistry,17(1980)1185-1189. A
88.R.Carbó,J.Farré.
"Un análisis de la
conectividad molecular: Indices de retención cromatográficos en
alcoholes,cetonas,éteres y esteres"
Afinidad,37(1980)491. A
89.R.Carbó,O.Gropen.
"Open
Shell SCF Theory:An 'ab initio' study of some interstellar molecules"
Advances in Quantum Chemistry,12(1980)159. CL
90.R.Carbó,Ll.Domingo,J.Gregory.
"Average
Fock Operators"
Intl.J.Quantum Chemistry,18(1980)1207. A
1981
91.R.Carbó,C.Arnau.
"Molecular
Engineering : A general approach to QSAR"
Medicinal Chemistry Advances. F.G.de las Heras,S.Vega (Editors). Pergamon Press.Oxford.(1981)85. CL
1982
92.R.Carbó,J.A.Farré.
"Importancia de los
parámetros escogidos para el estudio de las relaciones
estructura-actividad"
Afinidad,39(1982)205. A
93.R.Carbó,Ll.Domingo,J.J.Peris.
"Elementary
unitary MO transformations and SCF Theory"
Advances in Quantum Chemistry,15(1982)215. CL
1983
94.R.Carbó,Ll.Domingo,J.Peris,J.Novoa.
"Energy
variation and elementary Jacobi rotations"
J.Mol.Structure,93(1983)15. A
1985
95.R.Carbó,A.Ginebreda.
"Moléculas
interestelares:(I)Introducción"
Afinidad,42(1985)14. A
96.R.Carbó,Ll.Domingo,J.J.Novoa.
"Multiconfigurational
calculations using elementary Jacobi rotations"
J.Mol.Structure,120(1985)357. A
97.R.Carbó,A.Ginebreda.
"Moléculas
Interestelares:(II)Procesos de formación y destrucción"
Afinidad,42(1985)343. A
98.R.Carbó,A.Ginebreda.
"Moléculas
Interestelares:(III)Procesos de formación y destrucción en las nubes
interestelares densas"
Afinidad,42(1985)439. A
99.R.Carbó,A.Ginebreda.
"Interstellar
Chemistry"
J.Chem.Education,62(1985)832. A
1986
100.R.Carbó,E.Suñé,F.Lapeña,J.Pérez.
"Electrostatic
Potential Comparison and molecular metric spaces"
J.Biol.Physics,14(1986)21-28. A
101.J.J.Novoa,R.Carbó.
"Convergence
of the MCSCF methods based on elementary Jacobi rotations"
Afinidad,43(1986)462. A
102.R.Carbó.
"SCF
LCAO STO High Precision Atomic Wavefunctions: Preliminary results"
Afinidad,43(1986)474. A
103.R.Carbó,F.Lapeña,E.Suñé.
"Similarity
measures on electrostatic molecular potentials"
Afinidad,43(1986)483-485. A
1987
104.R.Carbó,Ll.Domingo.
"Método de
Hartree-Fock" Química Teórica:Estructura,Interacciones y Reactividad.
S.Fraga (Coordinador)Consejo Superior de Investigaciones Científicas. Madrid.(1987)17. CL
105.R.Carbó,Ll.Domingo.
"LCAO MO
Similarity Measures and Taxonomy"
Intl.J.Quantum Chemistry,32(1987)517. A
106.R.Carbó.
"Fuzzy
Set Theory and Quantum Chemistry"
Scientia Gerundensis ,13 (1987) 177 A
1989
107.R.Carbó,B.Calabuig,J.J.Pérez.
"Los Ordenadores al
Servicio de la Ingeniería Molecular"
La Vanguardia . Suplemento de Ciencia. 9 de Julio de 1989 AD
108.R.Carbó y
B.Calabuig.
"A
project for the development of a computational system, based on PC-compatible
computers to be used in Quantum Chemistry teaching and research "
"Quantum
Chemistry: Basic Aspects, Actual Trends" p.73 (R.Carbó Ed.) Elsevier
(Amsterdam ) (1989) CL
109.R.Carbó y
B.Calabuig.
"ARIADNE-88:An
ab initio monoconfigurational closed and open shell direct electronic energy
calculation using elementary Jacobi rotations"
Comp. Phys. Commun. 52 (1989) 345 A
110.R.Carbó y
B.Calabuig.
"Proyecto para el
desarrollo de un sistema de cálculo basado en ordenadores tipo PC-compatible,
para ser empleado en enseñanza e investigación de Química Teórica"
Una contribucion a los Anales de la VI Escuela Latinoamericana de Química Teórica . Rio de Janeiro . Brasil Vol 1 ( 1989 )108 CL
111.R.Carbó y
B.Calabuig.
"Sobre las Medidas de
Semejanza Molecular: Una conexión entre Química Quántica e Inteligencia
Artificial"
Una contribucion a los Anales de la VI Escuela Latinoamericana de Química Teórica . Rio de Janeiro . Brasil Vol 1 ( 1989 )134 CL
112.R.Carbó y B.Calabuig.
"Molsimil-88
: Molecular Similarity Calculations Using a CNDO Approximation"
Comp.Phys.Commun. 55 ( 1989 ) 117 A
113.R.Carbó,J.Miró,J.J.Novoa,Ll.Domingo.
"Jacobi
Rotations : A General Procedure for Electronic Energy Optimization"
Adv.Quantum.Chem. 20 ( 1989 ) 375 CL
114.R.Carbó,C.Bunge.
"Descripción de un
Algoritmo para Simular un Número Indefinido de Bucles Anidados"
PC Magazine Septiembre (1989) 129 A
1990
115.R.Carbó y
B.Calabuig.
"Molecular
Similarity and Quantum Chemistry"
Capítulo 6 de "Molecular Similarity" M.A.Johnson y G.M.Maggiora (Editors) John Wiley & Sons (New York) (1990) CL
1991
116.R.Carbó,B.Calabuig
y A.Martínez.
"Semblança
Molecular : Representació n-Dimensional d'un conjunt de molècules"
Scientia Gerundensis 17 (1991) 133 A
1992
117.R.Carbó,
Ll.Molino y B.Calabuig.
"A
Concurrent Algorithm for Parallel Calculation of Eigenvalues and Eigenvectors
of Real Symmetric Matrices"
J.Comp.Chem. 13 (1992) 155 A
118.R.Carbó y
B.Calabuig.
"La Tabla Periódica de
los Elementos Químicos en el Ciberespacio"
Ciencia y Tecnología . Pag 8 (La Vanguardia) 4 Abril (1992) AD
119.R.Carbó y
B.Calabuig.
"Quantum
Molecular Similarity Measures and the N-Dimensional Representation of a
Molecular Set: Phenyldimethylthiazines"
J. of Mol. Struct. (Theochem) 254 (1992) 517 A
120.R.Carbó y
B.Calabuig.
"Quantum
Similarity: Definitions, Computational Details and Applications"
Un capítulo del volumen A de "Computational Chemistry: Structure, Interactions and Reactivity" S.Fraga (Editor) Elsevier (Amsterdam) (1992) CL
121.R.Carbó y
B.Calabuig.
"Molecular
Quantum Similarity Measures and N-Dimensional Representation of Quantum
Objects" I. Theoretical Foundations.
Intl.J.Quantum Chem. 42 (1992) 1681 A
122.R.Carbó y
B.Calabuig.
"Molecular
Quantum Similarity Measures and N-Dimensional Representation of Quantum
Objects" II. Practical Applications
Intl.J.Quantum Chem. 42 (1992) 1695 A
123.R.Carbó y
E.Besalú.
"Many
Center AO Integral Evaluation Using Cartesian Exponential Type Orbitals
(CETO's)"
Advances in Quantum Chemistry 24 (1992) 115 CL
124.R.Carbó,B.Calabuig,E.Besalú
y A.Martínez.
"Triple
Density Molecular Quantum Similarity Measures: A General Connection Between
Theoretical Calculations and Experimental Results"
Molecular Engineering 2 (1992) 43-64 A
125.R.Carbó y E.Besalú.
"AO
Integral Evaluation using Cartesian Exponential Type Orbitals (CETO's)"
Canadian J. of Chemistry 70 (1992) 353 A
126.R.Carbó,B.Calabuig.
"Quantum
Similarity Measures, Molecular Cloud Description and Structure-Properties
Relationships"
Journal of Chemical Information and Computer Sci. 32 (1992) 600. A
127.R.Carbó,Ll.Molino,B.Calabuig,E.Besalú,A.Martínez.
"Medidas de Semejanza
Cuántica: Conceptos Clásicos y Nuevas Estrategias"
Folia Chimica Theoretica Latina, XX (1992) 21-45 A
1993
128.R.Carbó y
E.Besalú.
"Nested
Summation Symbols and Perturbation Theory"
Journal of Mathematical Chemistry. 13 (1993) 331. A
129.R.Carbó,B.Calabuig,A.Martínez
y E.Besalú.
"Semejanza Molecular
Cuántica"
Mundo Científico ( La Recherche ) 139 {Octubre (1993)} 834. AD
1994
130.R.Carbó,E.Besalú,B.Calabuig,L.Vera.
"Molecular
Quantum Similarity : Theoretical Framework, Ordering Principles and
Visualisation Techniques"
Advances in Quantum Chemistry 25 (1994) 253-313 CL
131.E.Besalú,R.Carbó.
"Generalized
Rayleigh-Schrödinger Perturbation Theory in Matrix Form"
Journal of Mathematical Chemistry 15 (1994) 397-406 A
132.R.Carbó,E.Besalú.
"Definition,
Mathematical Examples and Quantum Chemical Applications of Nested Summation
Symbols and Logical Kronecker Deltas"
Computers & Chemistry 18 (1994) 117-126. A
133.J.Mestres,M.Solà,M.Duran
y R. Carbó.
"On the
calculation of ab initio quantum molecular similarities for large systems"
J.Comp.Chem. 15 (1994) 1113 A
134.J.Mestres,M.Solà,R.Carbó y M.Duran.
"On the
use of ab initio Quantum Molecular Similarities as an interpretative tool for
the study of chemical reactions"
J.Am.Chem.Soc. 116 (1994) 5909-5915. A
135.M.Solà,J.Mestres,M.Duran,R.Carbó.
"Ab Initio
Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase
(M(II)CA, M=Be,Mg,Mn,Co,Ni,Cu,Zn, and Cd)
J.Chem. Information & Comp. Sciences 34 (1994) 1047-1053 A
1995
136.R.Carbó,E.Besalú.
"Theoretical
Foundation of Quantum Similarity"
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Phenomenological Approaches" (R. Carbó - Editor)
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137.J.Mestres,M.Solà,M.Duran
y R.Carbó.
"Electron
Density Approximations for the Rapid Evaluation of Molecular Quantum Similarity
Measures"
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138.J.
Mestres, M. Solà, M. Duran and R. Carbó
"General
suggestions and Applications of Quantum Molecular Similarity Measures from ab
initio fitted electron densities"
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Phenomenological Approaches" (R. Carbó - Editor)
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139.E.
Besalú, R. Carbó, J. Mestres and M. Solà
"Foundations
and Recent Developments of Quantum Molecular Similarity"
Topics in Current Chemistry: Molecular Similarity I, Springer-Verlag, Berlin, , Vol. 173 (1995) 31-62 CL
140.M. Solà,
J. Mestres, R. Carbó and M. Duran
"A
Comparative Study of Charge Density Distributions in H2CO derived from HF, MP2,
QCISD and DFT Methods"
Trends in
QSAR and Molecular Modelling '94: Concepts, Computational Tools and Biological
Applications.
Proceedings of the 10th European Symposium on Structure-Activity Relationships, Prous Science Publishers, Barcelona, (1995).403-406 A
141.E.Besalú,L.Amat,X.Fradera and R.Carbó
"An
Application of the Molecular Quantum Similarity:Ordering of some properties of
the Hexanes"
QSAR and
Molecular Modelling: Concepts, Computational Tools and Biological Applications.
Proceedings of the 10th European Symposium on Structure-Activity elationships, Prous Science Publishers, Barcelona, (1995) 396-399. CL
142.E.Besalú
y R.Carbó.
"Definition
and Quantum Chemical Applications of Nested Summation Symbols and Logical
Kronecker Deltas: Pedagogical Artificial Intelligence Devices for Formulae
Writing, Sequential Programming and Automatic Parallel Implementation"
J. Mathematical Chemistry 18(1995)37-72, A
143.P.Constans,
R.Carbó
"Atomic
Shell Approximation : Electron Density Fitting Algorithm Restricting
Coefficients to Positive Values"
J.Chem. Information & Comp. Sciences 35 (1995)1046-1053, A
144.E. Besalú, R.
Carbó, M. Duran, J. Mestres, M. Solà
"MESSEM
: A Density-based Quantum Molecular Similarity System of Programs"
Methods and
Techniques in Computational Chemistry
METECC-95 E.Clementi (Editor)491-508 (1995) CL
145.E.Besalú,
R.Carbó, M.Lobato
"Operator
Expansion : Definition and Molecular
Integral Applications"
Scientia Gerundensis 21 (1995) 153-163 A
146.Ll. Amat,
E. Besalú, R. Carbó, X.Fradera
"Practical
Applications of Quantum Molecular Similarity Measures (QMSM) : Programs and
Examples"
Scientia Gerundensis 21 (1995) 17-34 A
147.E.
Besalú, R. Carbó
"Quantum
Similarity Topological Indices : Definition, Analysis and Comparison with
Classical Molecular Topological Indices"
Scientia Gerundensis 21 (1995) 145-152 A
148.J.Mestres,
M.Solà, R.Carbó
"First-Order
Molecular Descriptors for Molecular Steric Similarity"
Scientia Gerundensis 21 (1995)165-173 A
149. R.Carbó, E.Besalú, Ll.Amat, X.Fradera
"Quantum
Molecular Similarity Measures (QMSM) as a natural way leading towards a
Theoretical Foundation of Quantitative Structure-Properties Relationships
(QSPR)"
J.Math.Chemistry 18 (1995)237-246 A
1996
150. R.Carbó, E.Besalú, Ll.Amat, X.Fradera
"On
Quantum Molecular Similarity Measures (QMSM) and Indices (QMSI)"
J.Math.Chemistry 19(1996)47-56 A
151.J.Mestres,
M.Solà, R.Carbó, F.J.Luque, M.Orozco
"Effect
of Solvation on the Charge Distribution of a series of Anionic, Neutral, and
Cationic Species. A Quantum Molecular Similarity Study".
J.Phys.Chem. 100(1996)606-610 A
152.E.Besalú
y R.Carbó.
"Applications
of Nested Summation Symbols to Quantum Chemistry:Formalism and Programming
Techniques"
In "Strategies and Applications in Quantum Chemistry:from Astrophysics to Molecular Engineering" An Hommage to Prof. G.Berthier. M.Defranceschi,Y.Ellinger (Editors) Kluwer Academic Pub. (Amsterdam) 229 (1996) 229-248 CL
153.R. Carbó, E.
Besalú
"Mendeleev
Conjecture as a Consequence of Mendeleev Postulates"
Afinidad 53(1996)77-79 A
154. M.Solà,
J.Mestres, R.Carbó, M.Duran
"A Comparative analysis by means of Quantum Molecular Similarity Measures of Density Distributions derived from conventional ab initio and Density Functional Methods"
J.Chem.Phys. 104(1996) 636-647 A
155. M.Solà,
J.Mestres, J.M.Oliva, M.Duran, R.Carbó
"The use of ab initio Quantum Molecular Selfsimilarity Measures to analyze electronic charge density distributions"
Intl.J.Quantum Chem. 58(1996)361-372 A
156. R.Carbó, E.Besalú, Ll.Amat, and X.Fradera
"Quantum
Molecular Similarity Measures: Concepts,Definitons and Applications"
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157.P.Constans,
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"Conformational
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159.
Ll.Amat,X.Fradera,R.Carbó
"Sobre els
mapes de Semblança Quàntica Molecular"
Scientia Gerundensis 22 (1996) 97-107 A
160. E.Besalú,
R.Carbó
"Formulació
matricial de la teoria de pertorbacions de
Rayleigh-Schrödinger: Aplicació a la caixa quàntica
monodimensional"
Scientia Gerundensis 22 (1996) 87-96 A
161.
Ll.Amat,P.Constans,R.Carbó
"Descripció
d'un algorisme d'optimització global de les
Mesures de Semblança Quàntica Molecular"
Scientia Gerundensis 22 (1996) 109-121 A
162.
M.Lobato,E.Besalú,R.Carbó
"Relacions
Estructura-Propietat per un conjunt d'hidrucarburs a partir de nous descriptors tridimensionals
derivats de la Semblança Molecular"
Scientia Gerundensis 22 (1996) 79-86 A
163. X.Fradera, Ll.Amat, M.Torrent, J.Mestres,
P.Constans, E.Besalú, J.Martí, S.Simon,
M.Lobato, J.M.Oliva, J.M.Luis, J.L.Andrés, M.Solà, R.Carbó, M.Duran.
"Analysis
of the Changes on the Potential Energy Surface of Menshutkin Reactions induced by External
Perturbations"
Theochem- J. of Molecular Structure 371 (1996) 171-183 A
164.
R.Carbó-Dorca, E.Besalú
"Extending
Molecular Similarity to Electronic Energy Surfaces: Boltzmann Similarity
measures and Indices"
J.Math.Chem. 20 (1996) 247-261 A
165.
R.Carbó-Dorca, E.Besalú
"A
Procedure to obtain an accurate approximation to a full CI wavefunction"
J.Math.Chem. 20 (1996) 263-271 A
1997
166.
P.Constans, Ll.Amat, R.Carbó-Dorca
“Towards a Global Maximization of the Molecular Similarity Function: The superposition of Two Molecules”
J. Comput. Chem. 18 (1997) 826-846 A
167.
Ll.Amat,E.Besalú,X.Fradera,R.Carbó-Dorca
"Application
of Molecular Quantum Similarity to QSAR"
Quant. Struct.-Act. Relat.16 (1997) 25-32 A
168. L. Amat, R. Carbó-Dorca
"Quantum
similarity measures under atomic shell approximation: First order density
fitting using elementary Jacobi rotations"
J. Comput. Chem. 18 (1997)2023- 2029 A
169. M.
Lobato, L. Amat, E. Besalú, R. Carbó-Dorca
Structure-Activity
Relationships of a Steroid Family using Quantum Similarity Measures and
Topological Quantum Similarity Indices
Quant. Struct.-Act. Relat. 16 (1997) 1-8 A
170. E.
Besalú, R. Carbó-Dorca
Rayleigh-Schrödinger
Perturbation Theory: Practical Implementation of Matrix and Vector Formalisms
of an Heuristic Sufficiency Convergence Criterion
J. Math. Chem. 22 (1997) 85-95 A
171. E.
Besalú, R. Carbó-Dorca
An iterative
method to solve the algebraic eigenvalue problem
J. Math. Chem.21 (1997) 395-412 A
172. R.
Carbó-Dorca
Fuzzy sets
and Boolean Tagged sets
J. Math. Chem. 22 (1997) 143-147 A
1998
173. E.
Besalú, R. Carbó-Dorca
Rayleigh-Schrödinger
Perturbation Theory in Matrix Form
J. Chem. Edu. 75 (4) (1998) 502-506 A
174. R. Carbó-Dorca
Tagged sets,
convex sets and QS measures
J. Math. Chem. 23 (1998) 353-364 A
175. D.
Robert, R. Carbó-Dorca
A formal
comparison between molecular quantum similarity measures and indices
J. Chem. Inf. Comp. Sci. 38 (1998) 469-475 A
176. D.
Robert, R. Carbó-Dorca
Analyzing the
triple density molecular quantum similarity measures with the INDSCAL model
J. Chem. Inf. Comp. Sci. 38 (1998) 620-623 A
177. L. Amat,
D. Robert, E. Besalú, R. Carbó-Dorca
Molecular
quantum similarity measures tuned QSAR: An antitumoral family validation study
J. Chem. Inf. Comp. Sci. 38 (1998) 624-631 A
178. D. Robert, R. Carbó-Dorca
On the
extension of QS to atomic nuclei: Nuclear QS
J. Math. Chem. 23 (1998) 327-351 A
179. X.
Gironés, L. Amat, R. Carbó-Dorca
A comparative
study of isodensity surfaces using ab initio and ASA density functions
J. Mol. Graphics & Mod. 16 (1998). 190-196.A
180. R.
Carbó-Dorca
On the
statistical interpretation of Density Functions: ASA, Convex Sets, discrete
Quantum Chemical molecular representations, Diagonal Vector Spaces and related
problems
J. Math. Chem. 23 (1998) 365-375 A
181. L. Amat,
R. Carbó-Dorca, R. Ponec
Molecular
quantum similarity measures as an alternative to log P values in QSAR studies
J. Comp. Chem. 19 (14) (1998) 1575-1583 A
182. R. Carbó-Dorca, E. Besalú
A general survey of Molecular Quantum Similarity
Huzinaga symposium, Fukuoka. J. Molec. Struct. Theochem 451 (1998) 11-23 A
183. R. Carbó-Dorca, L. Amat, E. Besalú, M. Lobato
Quantum Similarity.
Adv. Molec. Simil. Vol. 2 pg. 1-42. JAI Press,(1998) ISBN: 0-7623-0258-5 CL
184. R. Carbó-Dorca
Fuzzy sets
and boolean tagget sets, vector semiespaces and convex sets, QSM and ASA
density functions, diagonal vector spaces and quantum chemistry
Adv. Molec. Simil. Vol. 2 pg. 43-72. JAI Press, (1998) ISBN: 0-7623-0258-5 CL
185. M.
Lobato, L. Amat, E. Besalú, R. Carbó-Dorca
Estudi QSAR
d'una família de quinolones utilitzant indexs de semblança i indexs topològics
de semblança
Sci. Gerun. 23 (1998) 17-27 A
186.
E.Besalú, R.Carbó-Dorca, J.M.Bofill
El mètode APT (Autoadjusting
Perturbation Theory) de diagonalització de matrius
Sci. Gerun. 23 (1998) 29-38 A
187. D. Robert, R.
Carbó-Dorca
Structure-property
relationships in nuclei. Prediction of the binding energy per nucleon using a
quantum similarity approach
Il Nuovo Cimento A111 (1998) 1311-1321 A
1999
188. X. Gironés, L.
Amat, R. Carbó-Dorca
Using
molecular quantum similarity measures as descriptors in quantitative
structure-toxicity relationships
SAR and QSAR Environ. Res., 10 (1999),545-556 A
189.R. Ponec,
L. Amat, R. Carbó-Dorca
Molecular
basis of quantitative structure-properties relationships (QSPR): A quantum
similarity approach
J. Comp.-Aided Molec. Design 13 (1999) 259-270 A
190. R.
Ponec, R. Carbó-Dorca
Chemical
bonds from the condition of minimal pair fluctuation. Correlated Case
Int. J. Quantum. Chem. 72 (1999) 85-91 A
191. D.
Robert, L. Amat, R. Carbó-Dorca
3D QSAR from
tuned molecular quantum similarity measures: Prediction of the CBG binding
affinity for a steroids family
J. Chem. Inf. Comp. Sci. 39 (1999) 333-344 A
192. R.
Ponec, L. Amat, R. Carbó-Dorca
Similarity
approach to LFER: Substituent and solvent effects on the acidities of
carboxylic acids
J. Phys. Org. Chem.12(1999) 447-454 A
193. L. Amat,
R. Carbó-Dorca
Fitted
electronic density functions from H to Rn for use in quantum Similarity
measures: Cis-diamminedichloroplatinum (II) complex as an application example
J. Comput. Chem. 20(1999) 911-920 A
194. K.D.
Sen, E. Besalú, R. Carbó-Dorca
A naive look
on the Hohenberg-Kohn theorem
J. Math. Chem. 25 (1999).253-257 A
195. D.
Robert, X. Gironés, R. Carbó-Dorca
Facet
diagrams for quantum similarity data
J. Comp. -Aided Molec. Design 13 (1999), 597-610 A
196. P.G.
Mezey, R. Ponec, L. Amat, R. Carbó-Dorca
Quantum
similarity approach to the characterization of molecular chirality
Enantiomer 4, (1999) 371-378, A
197. D.
Robert, R. Carbó-Dorca
Aromatic
compounds aquatic toxicity QSAR using molecular quantum similarity measures
SAR and QSAR Environ. Res. 10 (1999), 401-422 A
198. L. Amat, R. Carbó-Dorca, R. Ponec
Simple linear
QSAR models based on Quantum Similarity Measures
J. Med.Chem. 42(1999) 5169-5180 A
199. Gironés,
X.; Amat, L.; Carbó-Dorca, R.;
Descripció de
propietats moleculars i activitats biològiques emprant l'energia de repulsió
electró-electró.
Scientia Gerundensis, 24 (1999) 197-208 A
200. Bach,
A.; Carbó-Dorca, R.;
Aplicació de
la Semblança Molecular Quàntica en la reducció de l'espai configuracional per a
l'estat fonamental i primers exitats de l'àtom d'heli.
Scientia Gerundensis, 24 (1999) 183-196 A
201. Robert, D.;
Carbó-Dorca, R.;
Anàlisi de procrustes
i alineament molecular
Scientia Gerundensis, 24 (1999) 175-181 A
2000
202. D.
Robert, R. Carbó-Dorca
General
trends in Atomic and Nuclear Quantum Similarity Measures
Int. J. Quantum Chem. 77(2000),685-692 A
203. Amat, Ll; Carbó-Dorca,
R;
Molecular
Electronic Density Fitting Using Elementary Jacoby Rotations under Atomic Shell
Approximation (ASA).
J.Chem.Inf.Comput.Chem. Sci. 40 (2000) 1188-1198 A
204. B.N.
Plakhutin; R. Carbó-Dorca
Icosahedral
symmetry structures with open-shell electronic configuration hN (N=1-9).
Physics Letters A, 267 (2000)370-378. A
205. K. Sen,
R. Carbó-Dorca
Inward Matrix
Products, Generalised Density Functions and Rayleigh – Schrödinger Perturbation
Theory
J. Mol. Struct. Theochem 501 (2000) 173-176 A
206.X.
Gironés, L. Amat, R. Carbó-Dorca
Use of
Electron-electron repulsion energy as a molecular description in QSAR or QSPR
studies
J. Comput.- Aided Molec. Design 14 (2000) 477-485 A
207. D.
Robert, X. Gironés, R. Carbó-Dorca
Quantification
of the influence of single-point mutations on the Haloalkale dehalogenase
activity: a molecular quantum similarity study
J. Chem. Inf. Comput. Sci. 40 (2000) 839-846 A
208. R. Carbó-Dorca
Per què les coses
són com són i no com voldriem que fossin
R.Carbó-Dorca (Editor)
Ciència i pensament : Què
és la Ciencia.Col.lecció d'humanitats Vol.9 (2000) pag. 7 - 101
Servei de publicacions de la Universitat de Girona CLD
209. R. Carbo-Dorca, L.
Amat, E. Besalu, X. Girones, D. Robert
Quantum Mechanical Origin
of QSAR: Theory and Applications
J. Mol. Struc. Theochem 504 (2000) 181-228 A
210. R.
Carbó-Dorca
A discussion
on an apparent MO theory paradox
J. Math. Chem. 27 (2000) 35-41 A
211.
Carbó-Dorca, R.;
Stochastic Transformation of Quantum Similarity Matrices and their use in Quantum QSAR Models Int. J.Quantum Chem.79 (2000) 163-177 A
212.
Robert,D.; Amat,Ll.; Carbó-Dorca, R.
Quantum Similarity
QSAR: Study of Inhibitors Binding to Trhombin, Trypsin and Factor Xa, Including
a Comparision with CoMFA and CoMSIA Methods
Int. J. of Quantum Chem. 80 (3) (2000) 265-282 A
213. R. Carbó-Dorca
Quantum Quantitative Structure-Activity Relationships (QQSAR): A Comprehensive Discussion Based On Inward Matrix Products, Employed As A Tool To Find Approximate Solutions Of Strictly Positive Linear Systems And Providing A QSAR-Quantum Similarity Measures Connection. Proceedings of European Congress on Computational Methods in Applied Sciences and Engineering. ECCOMAS 2000.
Barcelona,11-14 September 2000 ISBN-84-89925-70-4 (2000)1-31. CL
214. R. Carbó-Dorca, E. Besalú. X. Gironés
Extended
density functions .
Adv. Quantum Chem. 38 (2000) 3-63 CL
215.Gironés,
X.;Gallegos,A.;Carbó-Dorca,R.
Modelling
Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity
Measures as Descriptors in QSAR
J.Chem.Inf.Comp.Sci. (2000), 40 1400-1407 A
216.
Carbó-Dorca, R.
Quantum QSAR
and the Eigensystems of Stochastic Quantum Similarity Matrices
J.Math.Chem. Vol.27 No.4 (2000) 357-376 A
217. Robert, D.;
Gironés, X.; Carbó-Dorca, R.;
Molecular Quantum
Similarity Measures as descriptors for Quantum QSAR.
Polycycl. Aromat. Comp. (ISPAC17) 19 (2000) 51-71 A
218.Carbó-Dorca,R.; Besalú,E.
Quantum Theory of
QSAR
Contributions to Science 1 (4) (2000) 399-422 A
219. Bach,A;Amat,L.;Besalú,E.;Carbó-Dorca,R.;Ponec,R.
Quantum Chemistry, Sobolev Spaces and SCF.
J. Math. Chem. 28 (2000) 59-70 A
220. Renners,
I.; Carbó-Dorca, R.; Grauel, A.; Ludwig, LA.; Robert, D.; Gironés, X.;
Toxicity
prediction by using genetically optimized B-Spline Networks Based on Molecular
Quantum Similarity
Proc. of the 2nd Int. ICSC Symposium on Neural Computation (CD-ROM),Berlin, Germany, (2000). CL
221. Renners, I.;
Ludwig, LA.; Grauel, A ; Benfenati, E.; Pelagatti, S.; Robert, D.;
Carbó-Dorca, R.;
Gironés, X.;
Modeling
toxicity with molecular descriptors and similarity measures via B-Spline
networks
Proc. IPMU2000, 8th Int. Conf. on Information Processing and Management of Uncertainty in Knowledge Based Systems, Madrid, Spain, (2000)1021-1026. CL
2001
222.
Gironés,X.;Robert,D.;Carbó-Dorca,R.
TGSA:a
molecular superposition program based on Topo-Geometrical Considerations
J.Comp.Chem , 22 No 2, (2001) 255-263 A
223.
Gallegos, A.; Robert,D.; Gironés, X.; Carbó-Dorca, R.;
Structure-Toxicity
Relationships of Polycyclic Aromatic Hydrocarbons Using Molecular Quantum
Similarity.
J.Comput-Aided Mol. (2001) 15(1): 67-80, A
224.
Carbó-Dorca, R.
Inward Matrix
Products: Extensions and Applications to Quantum Mechanical Foundations of QSAR
J. Mol. Struct. Teochem 537 (2001) 41-54 A
225. R.
Carbó-Dorca, L. Amat, E. Besalú, X. Gironès, D. Robert
Quantum
Molecular Similarity: Theory and applications to the evaluation of molecular
properties, biological activity and toxicity.
Mathematical
and Computational Chemistry: Fundamentals of Molecuar Similarity.
(2001) 187-320 Kluwer Academic/Plenum Publishers CL
226. Carbó-Dorca,R.;Besalú,E.
Extended
Sobolev Spaces and Approximate Stationary Solutions for Electronic Systems
within Non-Linear Schödinger Equation
J.Math.Chem. Vol.29 1 (2001) 3-19 A
227.Besalú,E.;Carbó-Dorca,R.;Karwowski,J.
Generalized
one-electron spin functions and Self-Similarity Measures
J.Math.Chem. Vol 29 (2001) 41-45 A
228.
Carbó-Dorca,R.; Karwowski,J.
Theoretical
and computational aspects of extended wavefunctions
Int. J. Quantum Chem. 84, 3 (2001) 331-337 A
229.
Besalú,E.;Gallegos,A.;Carbó-Dorca,R.
Topological
Quantum Similarity Indices and Their Use in QSAR: Application to Several
Families of Antimalarial Compounds
MATCH-Communications in Mathematical and Computational Chemistry 44 (2001) 41-64 Editors M.Diudea and O. Ivanciuc Special Issue dedicated to Prof. Balaban. A
230.
Gironés,X.; Carbó-Dorca,R.; Mezey,P.G.
Application
of Promolecular ASA Densities to Graphical Representation of Density Functions
of Macromolecular Systems.
J.Mol.Graphics &Mod. 19 (2001) 343-348 (3-4) CL
231.
Gironés,X.; Carbó-Dorca,R.
Sobre les relacions
lineals d'energia lliure: Mesures de Semblança Molecular Quàntica sobre
Funcions de Densitat Electrònica Modificades
Scientia Gerundensis 25 (2001) 5-15 A
232.
Amat,L.;Besalú,E.;Carbó-Dorca,R.
Identification
of Active Molecular Sites Using Quantum-Self Similarity Measures.
J.Chem.Inf.Comp.Sci. 41 (2001) 978-991 A
233.
Carbó-Dorca,R.
Inward Matrix
product algebra and calculus as tools to construct space-time frames of
arbitrary dimensions.
J.Math.Chem.30 (2001)227-245 A
2002
234. Amat,L.;
Carbó-Dorca,R.
Use of
promolecular ASA density functions as a general algorithm to obtain starting MO
in SCF calculations.
Int. J. Quantum Chem. 87 (2002)59-67 A
235.
Ponec,R.; Gironés,X.; Carbó-Dorca,R.
Molecular
Basis of LFER. On the Nature of Inductive Effects in Aliphatic Series
J.Chem.Inf.Comp.Sci. 42 ( 2002) 564-570 A
236.
Besalú,E.; Gironés,X.; Amat,L.; Carbó-Dorca,R.
Molecular
Quantum Similarity and the Fundaments of QSAR
Accounts of Chemical Research 35 (2002) 289-295 A
237. Gironés,X.; Amat,L.; Carbó-Dorca,R.,
Modeling
Large Macromolecular Structures Using Promolecular Densities,
J.Chem. Inf. Comput.Sci. 42 (2002) 847-852 A
238.
Gironés,X.;Gallegos,A.; Carbó-Dorca,R.
Antimalarial
Activity of Synthetic 1,2,4-Trioxanes and Cyclid Peroxy Ketals, a Quantum
Similarity Study
J. Comp.-Aided Molec. Design 15 (2001) 1053-1063 A
239.
Bultinck,P.; Carbó-Dorca,R.
Algebratic
relationships between conceptual DFT quantities and the electronegativity
Chem. Phys. Lett. 364 (2002) 357-362 A
240. Gironés,X.; Carbó-Dorca,R.,
Molecular
Quantum Similarity-based QSARs for Binding Affinities of several Steroid Sets,
J. Chem. Inf. Comp. Sci. 42 (2002) 1185-1193 A
241.
Carbó-Dorca,R.
Density
Functions and Generating Wave Functions
Reviews of
Modern Quantum Chemistry. Vol I,
15(2002) 401-412
A Celebration of the Contributions of Robert G. Parr.(K.Sen Ed) CL
242.
Carbó-Dorca,R.
Shell
partition and metric semispaces: Minkowski norms, root scalar products,
distances and cosines of arbitrary order
J. Math. Chem. 32(2002)201-223 A
243.
Carbo-Dorca,R.; Besalú, E.; Fundamental Quantum QSAR (Q2 SAR) Equation:
Extensions, Non-linear Terms and Generalizations within Extended Hilbert-Sobolev
Spaces.
Intl. J. Quantum Chem. 88 (2002) 167-182. A
2003
244. Bultinck,P.;
Carbo-Dorca, R.; Van Alsenoy, C.;
Quality of
Approximate Electron Densities and Internal Consistency of Molecular Alignment
Algorithms in Molecular Quantum Similarity,
J. Chem. Inf. Comp. Sci. 43 (2003) 1208-1217 A
245. Amat,L.;
Carbó-Dorca,R.; Cooper,D.L.; Allan,N.L.,
Classification
of Reaction Pathways via Momentum-Space and Quantum Molecular Similarity
Measures,
Chem. Phys. Lett. 367 (2003) 207–213 A
246. Carbó-Dorca,R
Applications
of Inward Matrix Products and Matrix Wave Functions to Hückel MO Theory, Slater
Extended Wave Functions, Spin Extended Functions and Hartree Method,
Int. J. Quantum Chem. 91, (2003) 607-617 A
247.
Bultinck,P.; Carbó-Dorca,R.; Langenaeker,W.
Negative
Fukui Functions: New Insights Based on Electronegativity Equalization,
J. Chem. Phys. 118 (2003) 4349-4356 A
248.
Gironés,X.; Carbó-Dorca,R.,
Erratum to
"Molecular Quantum Similarity-based QSARs for Binding Affinities of
Several Steroid Sets",
J. Chem. Inf. Comp. Sci. 43 (2003) 1335-1336 A
249.
Bultinck,P.; Langenaeker,W.; Carbó-Dorca,R.; Tollenaere,J.P.,
Fast
calculation of quantum chemical molecular descriptors from the
electronegativity equalization method.
J. Chem. Inf. Comp. Sci. 43 (2003) 422-428 A
250.
Gallegos,A.; Amat,L.; Carbó-Dorca,R.; Schultz,T.W.; Cronin,M.
Molecular
Quantum Similarity Analysis of Estrogenic Activity.,
J. Chem. Inf. Comp. Sci. 43 (2003) 1166-1176 A
251.
Bultinck,P.; Carbó-Dorca,R.,
Molecular
quantum similarity matrix based clustering of molecules using dendrograms,
J. Chem. Inf. Comp. Sci. 43 (2003) 170-177 A
252. Carbó-Dorca,R.; Bultinck,P.
Analysis of a
general theorem concerning two non-commuting Hermitian matrices: quantum
mechanical implications for ground and excited states
J. Math. Chem. 34 (2003) 75-82 A
253.
Bultinck,P.; Carbó-Dorca,R.,
Negative and
Infinite Fukui Functions: The Role of Diagonal Dominance in the Hardness
Matrix,
J. Math. Chem. 34 (2003) 67-74 A
254.
Carbó-Dorca,R
El temps físic: El temps i
la Humanitat.
Llibres a l'abast. Ed. 62 , 380 (2003) 107-126 CLD
255. Amat,L.;
Carbó-Dorca,R.; Cooper,D.L.; Allan,N.L.; Ponec,R.,
Structure-property relationships and momentum-space quantities: Hammett σ-Constants,
Mol. Phys. 101 (2003) 3159-3162 A
256. Gironés, X.; Carbó-Dorca, R.; and Ponec, R.,
Molecular
Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment
Quantum Self-Similarity Measures
J. Chem. Inf. Comput. Sci. 43 (2003) 2033-2038 A
257. Ponec,R.;
Yuzhakov,G.; Carbó-Dorca,R
Chemical
Structures from the Analysis of Domain-Averaged Fermi Holes: Multiple
Metal-Metal Bonding in Transition Metal Compounds,
J. Comp. Chem. 24 (2003) 1829-1838 A
258.
Carbó-Dorca, R;
About some
questions relative to the arbitrariness of signs: Their possible consequences
in matrix signatures definition and quantum chemical applications.
J. Math. Chem. 33(2003) 227-244 A
259. Niño, A., Muñoz-Caro, C., Carbo-Dorca, R. and Girones, X.
Rational modeling of the voltage-dependent K+ channel inactivation by aminopyridines Biophysical Chemistry 104 (2003) 417–427 A
259bis. P.
Bultinck, T. Kuppens, X. Gironés, R. Carbó-Dorca
Quantum
Similarity Superposition Algorithm (QSSA): A consistent Scheme for Molecular
Alignment and Molecular Similarity Based on Quantum Chemistry
J. Chem. Inf. Comp. Sci. 43(2003) 1143-1150 A
2004
260. Gallegos,A.; Carbó-Dorca,R.; Ponec,R.;
Waisser,K.,
Similarity
approach to QSAR. Application to antimycobacterial benzoxazines
Int. J. Pharm. 269 (2004) 51-60 A
261.
Gironés,X.; Carbó-Dorca,R.,
TGSA-Flex:
Extending the capabilities of the Topo-Geometrical Superposition Algorithm to
handle rotary bonds,
J. Comp. Chem. 25 (2004) 153-159 A
262.
Gironés,X.; Carbó-Dorca,R.,
Molecular
Similarity and Quantitative Structure-Activity Relationships;
In:
Computational medicinal Chemistry for Drug Discovery, Edited by P. Bultinck, H.
De Winter, W. Langenaeker, J. P. Tollenaere.
Marcel Dekker Inc.New York (2004) 365-385 CL
263. Carbó-Dorca, R.
Heisenberg’s relations in discrete N-dimensional parameterized metric vector spaces.
J. Math. Chem. 36(2004) 41-54 A
264. Carbó-Dorca, R.
Infinite-dimensional
time vectors as background building blocks of a space-time structure.
J. Math. Chem. 36(2004) 75-81 A
265.
Bultinck, P.; Carbó-Dorca, R.
A
mathematical discussion on density and shape functions, vector semispaces and
related questions.
J. Math. Chem. 36(2004) 191-200. A
266.
Carbo-Dorca, R.; Bultinck, P
Quantum
mechanical basis for Mulliken population analisis.
J. Math. Chem. 36(2004)231-239 A
267.
Carbo-Dorca, R.; Bultinck, P
A general
procedure to obtain quantum mechanical charge and bond order molecular
parameters.
J. Math. Chem. 36(2004)201-210 A
268. Giralt,
F.; Espinosa, G.; Arenas, A.; Ferre-Gine, J.; Amat, L.; Girones X.;
Carbo-Dorca, R.; Cohen, Y.
Estimation of
infinite dilution activity coefficients of organic compounds in Water with
neural classifiers.
AIChE J. 50(2004)1315-1343. A
269.
Carbó-Dorca,R.,
Non-Linear
Terms & Variational Approach in Quantum QSPR
J. Math. Chem. 36, 3 (2004) 241-260 A
270.
Carbó-Dorca, R
A discussion
on the variable Wolfsberg-Helmholtz parameter, a new simplified Löwdin
transformation and the characteristic structure of the transformed EHT
Halmiltonian matrices
Int. J. Quantum Chemistry 98 (2004) 26-32 A
2005
271.
Carbo-Dorca, R.; Gironés, X.
Foundation of
Quantum Similarity Measures and their relationship to QSPR: Density Function
Structure, Approximations and Application Examples;
Intl. J. of Quantum Chem. 101(2005)8-20 A
272.
Bultinck, P.; Girones, X. and Carbó-Dorca, R.
Molecular
Quantum Similarity: Theory and Applications;
Rev. Comput.
Chem. Vol. 21, Eds. K.B. Lipkowitz, R. Larter and T. Cundari,
John Wiley & Sons, Inc., Hoboken (USA), pp. 127-207, (2005). CL
273.
Gallegos,A.; Carbó-Dorca,R.; Lodier,F.; Cancès,E.; Savin,A.
Maximal
probability domains in linear molecules,
J Comput Chem 26 (2005) 455-460 A
274. Ponec,
R; Bultnick, P.; Van Damme, S.; Carbó-Dorca, R.; Tantillo, D. J.
Geometric and
electronic similarities between transition structures for electrocyclizations
and sigmatropic hydrogen shifts,
Theoret. Chem. Acc. 113 (2005) 205-211 A
275.
Bultinck, P. and Carbó-Dorca, R.
Molecular
Quantum Similarity using conceptual DFT descriptors.
Invited contribution J. Chem. Sci. 117 (2005) 425-435. A
276.
Carbó-Dorca, R.
Deduction of
Heisenberg relations and Schrödinger equation through the structure of
N-dimensional
parameterized metric vector spaces
J. Math Chem. 38 (2005) 89-101. A
277.
Carbó-Dorca, R.;
Nuclear
Molecular Fields: A naïve perspective.
J. Math. Chem. 38 (2005) 671-676. A
278. Carbó-Dorca,
R.;
Mathematical
Elements of Quantum Electronic Density Functions.
Adv. Quantum. Chem. 49 (2005) 121-207 CL
2006
279. Carbó-Dorca,
R.
A discussion
on the Einstein-Podolski-Rosen (EPR) Effect in a unique wavefunction quantum
mechanical framework.
J. Math. Chem. 39 (2006) 267-279 A
280. Bultinck,
P.; Rafat, M.; Ponec, R.; Carbó-Dorca, R.; Popelier, P.;
Electron
Delocalization and Aromaticity in Linear Polyacenes: Atoms in Molecules
Multicenter Delocalization Index.
J. Phys. Chem. A, 2006,110, 7642-7648. A
281. Gironés,
X.; Carbó-Dorca, R.
Modelling
Toxicity using Molecular Quantum Similarity Measures
QSAR Combinatorial Science 25 (2006) 579-589. A
282.Bunge C.
F., Carbó-Dorca R.;
Select-divide-and-conquer
method for large-scale configuration interaction.
J. Chem. Phys. 125 (2006) 014108. A
283. Chaves J.,
Barroso J. M., Bultinck P., Carbó-Dorca R.;
Towards an
alternative hardness kernel matrix structure in the Electronegativity
Equalization Method (EEM).
J. Chem. Inf. Model. 46 (2006) 1657-1665. A
284. Ferro
N., Gallegos A., Bultinck P., Jacobsen H.-J., Carbó-Dorca R., Reinard T.; Coulomb and Overlap Self-Similarities: A
comparative selective analysis of
structure-function relationships for auxin-like molecules.
J. Chem. Inf. & Modelling. 46 (2006) 1751-1762. A
285. Ferro
N., Bultinck P., Gallegos A., Jacobsen H.-J., Carbó-Dorca R., Reinard T.; Unrevealed structural requirements for
auxine-like molecules by theoretical and experimental evidences.
Phytochemistry 68 (2007) 237-250 A
286.
Bultinck, P.; Ponec, R.; Gallegos, A.; Fias, S.; Van Damme, S.; Carbó-Dorca,
R.; Generalized Polansky Index as a New Means for the Quantitative
Characterization of Aromaticity in Polycyclic Aromatic Hydrocarbons.
Croat. Chem. Acta, 79 (2006) 363-371. A
287. Carbó-Dorca,
R.
Descriptors
and Probability Distributions in MO Theory: Weighted Mulliken Matrices and
Molecular Quantum Similarity Measures.
J. Math. Chem. 39 (2006) 551-591. A
288.
Carbó-Dorca, R.; Besalú E.
Generation of
molecular fields, quantum similarity measures and related questions.
J. Math. Chem. 39 (2006) 495-509. A
2007
289.
Bultinck, P. ; Ponec R.; Carbó-Dorca. R.;
Aromaticity
in Linear Polyacenes: Generalized
Population Analysis and Molecular Quantum Similarity Approach
J. Comput. Chem. 28 (2007) 152-160. A
290.
Bultinck, P.; Carbó-Dorca R.;
Comment on
“Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and
Azathioacetalization
J. Phys. Chem. A 111 (2007) 2640. A
291.
Carbó-Dorca, R.
“Theoretical Foundations of Quantum-Quantitative Structure-Properties Relationships”.
QSAR 2006 (Invited Contribution)
SAR and QSAR in Environmental Research 18 (2007) 265-284. A
292. Carbó-Dorca,
R.
On
Einstein-Podolski-Rosen (EPR) Paradox
J. Math. Chem. 41 (2007) 209-215. A
293.
Carbó-Dorca R., Van Damme S.;
Solutions to the Quantum QSPR problem in molecular spaces. Hommage to Prof. S. Fraga.; (Invited contribution);
Theor. Chem. Acc. 118 (2007) 673 A
294. Bultinck
P., Frias S., Van Alsenoy C., Ayers P. W., Carbó-Dorca R.;
Critical
thoughts in computing atom condensed Fukui functions;
J. Chem. Phys. 127 (2007) 034102. A
295. Carbó-Dorca R., Van Damme S.;
Riemann
spaces, molecular density function semispaces, quantum similarity measures and
quantum quantitative structure-properties relationships (QQSPR); Hommage to Dr.
J. J. Bonet (Invited Contribution);
Afinidad. 64 (2007) 147-153. A
296. Carbó-Dorca R., Van
Damme S.;
A new insight on the Quantum Quantitative Structure-Properties Relationships (QQSPR). Invited main lecture QUITEL 33 (La Habana) ;
Intl. J. Quantum Chem. 108 (2007) 1721-1734. A
2008
297.
Carbó-Dorca, R.
Mathematical
Aspects of the LCAO MO First Order Density Function (1): Atomic Partition,
Metric Structure and Practical Applications;
J. Math. Chem. 43 (2008) 1076 – 1101. A
298. Carbó-Dorca, R
Mathematical
Aspects of the LCAO MO First Order Density Function (2): Relationships between
Density Functions;
J. Math. Chem.43 (2008) 1102-1118. A
299. Carbó-Dorca,
R; Bultinck, P.
Mathematical
Aspects of the LCAO MO First Order Density Function (3): A General Localization
Procedure;
J. Math. Chem. 43 (2008) 1069-1075. A
300. Carbó-Dorca,
R;
A Quantum
Similarity Matrix Aufbau Procedure.
J. Math. Chem. 44 (2008) 228–234. A
301.Carbó-Dorca
R.
Riemmanian 3D
Molecular Spaces
J. Math. Chem. 44 (2008) 286-300. A
302.
Carbó-Dorca, R.
Molecular
Quantum Similarity Measures in Minkowski Metric Vector Semispaces.
J. Math. Chem. 44 (2008) 628-636 A
303.
Carbó-Dorca, R.; Diagonal coefficient representation of density functions and
quantum similarity measures.
J. Math. Chem. 44 (2008) 621-627 A
304. Carbó-Dorca,
R
Smooth
Function Topological Structure Descriptors based on Graph-Spectra
J. Math. Chem. 44 (2008) 373-378. A
305. Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez
Notes on Quantitative Structure-Properties Relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
J. Comput. Chem. 30 (2008) 1146-1159. A
2009
306. Ramon Carbó-Dorca, Ana Gallegos
Expectation
value averages of size consistent Hermitian operators and the definition of
Fukui functions
Intl. J. Quantum Chem. 109 (2009) 2356-2364 A
307. Poater A., Gallegos A., Carbó-Dorca R., Poater J., Solà M., Cavallo L., Worth A. P.;
Modelling
structure-properties of nanoneedles: a journey towards nanomedicine.
J. Comp. Chem. 30 (2009) 275-284 A
308. Ramon Carbó-Dorca, Ana Gallegos
Notes on
Quantitative Structure-Properties Relationships (QSPR) (2): The role of the
number the atoms as a molecular descriptor.
J. Comp. Chem. 30 (2009) 2099-2104 A
309. Ramon Carbó-Dorca
SHHHH! Sobre la evaluación
científica.
Nueva Tribuna.es 21 de Febrero 2009. AD
http://www.nuevatribuna.es/noticia.asp?ref=1896&cadena=ramón_carbó-dorca&como=2.
310. Bultinck P., Van Damme S., Carbó-Dorca R.;
Molecular
quantum similarity
(Invited
Cotribution) In: Chattaraj P. (Editor) Theory of Chemical Reactivity
(A Density
Functional View)
Chapter 16
(pp.229-242)
Taylor & Francis, Boca Raton (2009) CL
311. Carbó-Dorca, R. , Gallegos, A.
Quantum
Similarity and Quantum QSPR (QQSPR)
(Invited
contribution) Entry: 176
In Meyers,
Robert (Ed.) Encyclopedia of Complexity and Systems Science,
Vol 8, pp
7422-7480. Springer New York.
(2009) ISBN: 978-0-387-75888-6 CL
312. E. Estrada, R. Carbó-Dorca
Extensions
and Foundations of the Continuous Symmetry Measure
MATCH Commun. Math. Comput. Chem. 62 (2009) 105-114 A
2010
313. Carbó-Dorca, R.
A monodimensional scientific performance measure: the h index, can be
substituted
by simple multidimensional descriptors?
J Math Chem 47 (2010)548–550 A
314. Carbó-Dorca, R.
LCAO MO First
Order Density Functions: Partition in Monocentric and Bicentric Terms,
Reciprocal MO Spaces, Invariant Transformations and Atomic Populations (special
issue on conceptual DFT)
J. Mol. Struct. (THEOCHEM) 943 (2010) 32–41. A
315. Carbó-Dorca, R.
Definition of
norm coherent generalized scalar products and quantum similarity
J. Math. Chem. 47 (2010) 331-334. A
316. Carbó-Dorca R., Mercado L. D.
Communications
on Quantum Similarity (1): Density Gradient Quantum Similarity
J. Comp. Chem. 31 (2010) 2195-2212. A
317. Carbó-Dorca R.; Besalú E.
Communications
on Quantum Similarity (2): A Geometric Discussion on Holographic Theorem of Electron
Density and Confined Quantum Similarity Measures
J. Comp. Chem. 31 (2010) 2452-2462. A
318. Carbó-Dorca R.; Besalú E.
A Gaussian
holographic theorem and the projection of electronic density functions into the
surface of a sphere
J. Math. Chem. 48 (2010) 914-924. A
2011
319. Carbó-Dorca R., Besalú E.
Mathematical
Aspects of the LCAO MO First Order Density Function (4): Notes on the
connection of Taylor series of electronic density (TSED) function with the
holographic electronic density theorem (HEDT) and the Hohenberg-Kohn theorem
(HKT);
J. Math. Chem. 49 (2011) 836-842. A
320. Paul W. Ayers, R. Carbó-Dorca
The
Relationship between the Eigenvalues and Eigenvectors of a Similarity Matrix
and its Associated Carbó Index Matrix
J. Math. Chem. 49 (2011) 6-11. A
321. Carbó-Dorca, R. ; Besalú, E. ; Mercado, L.D.
Communications
on Quantum Similarity (3): A Geometric-Quantum Similarity Molecular
Superposition (GQSMS) Algorithm.
J. Comp. Chem. 32 (2011) 582-599. A
322. Carbó-Dorca, R.
Logical
Kronecker Delta Deconstruction of the Absolute Value Function and the Treatment
of Absolute Deviations
J. Math. Chem. 49 (2011) 619-624. A
323. Bultinck, P.; Clarisse, D. ; Ayers, P. W. ; Carbó-Dorca R.
The Fukui
Matrix: A Simple approach to the Analysis of the Fukui function and its
Positive Character
Physical Chemistry Chemical Physics (2011) 13, 6110–6115 A
324. Besalú, E.; Carbó-Dorca, R.
The General Gaussian Product Theorem
J. Math. Chem. (2011) 49,1769-1784. A
325. Mercado, L. D.; Carbó-Dorca, R.;
Quantum Similarity and Discrete representation of Molecular sets.
J. Math. Chem. (2011) 49, 1558-1572 A
326. Carbó-Dorca, R.;
Quantum
Similarity, Volume Functions and Generalized Carbó Indices
J. Math. Chem. (2011) 49, 2109-2115 A
327. Besalú, E.; Carbó-Dorca, R.;
n-dimensional Euclidian Space enfoldment
J. Math. Chem. (2011) 49, 2231-224 A
328. Carbó-Dorca, R.; Besalú, E.;
Geometry of n-dimensional Euclidian Space enfoldments
J. Math. Chem. (2011) 49, 2244-2249 A
229. Carbó-Dorca, R.; Besalú, E.
Construction
of coherent nano quantitative structure-properties relationships (nano-QSPR)
models and catastrophe theory
SAR and QSAR in Environmental Research (2011) 22 (2011) 661-665 A
2012
330. R. Carbó-Dorca and E. Besalú;
Centroid Origin Shift of Quantum Object Sets and
Molecular Point Clouds: Description and Element Comparisons.
J. Math. Chem. 50, (2012) 1161-1178. .A
331. Carbó-Dorca, R., Besalú, E.;
Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
J. Math. Chem. 50 (2012) 210-219 .A
332. Besalú, E., Carbó-Dorca, R.;
Stereographic projection of Density Functions (DF) and the Holographic Electronic Density Theorem (HEDT) DOI:10.1021/ct2007567
J. Chem. Theor. Comp. 8 (2012) 854-861 .A
333. Carbó-Dorca, R.;
Scaled
Euclidian distances: a general dissimilarity index with a sound geometrical
foundation.
J. Math. Chem. 50 (2012) 734-740 .A
334. Carbó-Dorca, R.;
Symmetrical
overlap transformations of function basis sets: the LCAO MO and quantum
similarity practical cases.
J. Math. Chem. 50 (2012) 741-751 .A
335. Carbó-Dorca, R. and Besalú, E.;
On the nature of Atomic Shell Approximation (ASA)
Electrostatic Molecular Potentials (EMP)
J. Math. Chem. 50 (2012) 981-988 .A
336. Carbó-Dorca, R.
“Quantum Similarity”
in Concepts and Methods in Modern Theoretical Chemistry, Volume 1, S. K. Ghosh and P. K. Chattaraj (Eds.). Taylor & Francis. .CL
337. Carbó-Dorca, R.
“Quantum similarity matrices column set as holograms
of DF molecular point clouds”
J. Math. Chem. 50 (2012) 2339-2341
DOI: 10.1007/s10910-012-0034-6 .A
338. Carbó-Dorca, R.
Versión Castellana/ Castillan Version
“Sobre el mal de Alzheimer y otros temas de la ciencia contemporánea”
Nueva Tribuna 31 de Julio de 2012 .AD http://www.nuevatribuna.es/opinion/ramon-carbo-dorca/sobre-el-mal-de-alzheimer-y-otros-temas-de-la-ciencia-contemporanea/20120730102610078950.html
Versió
Catalana/ Catalan Version
“ Sobre
el mal d’Alzheimer i altres temes de la ciència contemporània”
Diari de
Girona 3 de Setembre de 2012 .AD
339. R. Carbó-Dorca
“Mathematical Aspects of the LCAO MO First Order Density Function (5): centroid shifting of MO ShF basis set, properties and applications”
IQC Technical
Report TR-2012-7
J. Math. Chem. (2012) DOI 10.1007/s10910-012-0083-x .A
340. Ramon Carbó-Dorca, Emili Besalú
“EMP as a
Similarity Measure: a geometric point of view”
IQC Technical
Report TR-2012-9
J. Math. Chem. (2012)
DOI: 10.1007/s10910-012-0089-4 .A
341. R. Carbó-Dorca
“Collective Euclidian Distances and Quantum Similarity”
IQC Technical Report TR-2012-6
J. Math. Chem. (2012) DOI: 10.1007/s10910-012-0086-7 .A
342. R. Carbó-Dorca
“About the
concept of Chemical Space: a concerned
reflection on some trends of modern scientific thought within theoretical chemical
lore”
IQC Technical
Report TR-2012-8
J. Math. Chem. (2012) DOI: 10.1007/s10910-012-0091-x .A
343. Carbó-Dorca, R.
“Position-momentum Heisenberg uncertainty in Gaussian
enfoldments of Euclidian space” IQC Technical Report TR-2012-2
J. Math. Chem. (2012) DOI:
10.1007/s10910-012-0094-7 .A
344. R. Carbó-Dorca,
E. Besalú,
“Function
Extended Spaces”
IQC Technical Report TR-2012-4
J. Math.
Chem. (2012) DOI
10.1007/s10910-012-0110-y A
345. R. Carbó-Dorca
“Simple Comparison of Atomic Population and Shape Atomic Populations Distributions between two molecular structures with a coherent number of atoms”
IQC Technical Report TR-2012-5
J. Math. Chem. (2012) DOI:
10.1007/s10910-012-0116-5 A
346. R. Carbó-Dorca
“Notes on Quantitative Structure-Properties
Relationships (QSPR) (3): Density Functions Origin Shift as a Source of
Quantum QSPR (QQSPR) Algorithms in Molecular Spaces”
IQC Technical Report TR-2012-11
J. Comp. Chem. (2012) DOI: 10.1002/jcc.23198
A
347. R.
Carbó-Dorca
“Triple Density Quantum Similarity Measures and the
Tensorial Representation of Quantum Object Sets” In: “Quantum Chemistry: Theory
and Practice”, Volume 2; T. Chakraborty (Editor) Apple Academic Press & Distributed by Taylor
& Francis Group, USA. CL
348. R. Carbó-Dorca
“A naïve geometrical perspective of Fukui functions: definition of Fukui function skew symmetric matrices described on density function sets”
IQC Technical Report TR-2012-10
J. Math. Chem. (2012) DOI: 10.1007/s10910-012-0120-9 A
349. R.
Carbó-Dorca
Versió
Catalana/ Catalan Version
“L’Origen del Mal i la Teoria de Catàstrofes”
Diari de Girona 10 de Novembre de 2012
http://www.diaridegirona.cat/opinio/2012/11/10/lorigen-del-mal-teoria-catastrofes/590172.html AD
2013
350. E. Besalú, R.
Carbó-Dorca;
“Softened
Electrostatic Molecular Potentials”
DOI:
10.1016/j.jmgm.2012.10.006
J. Mol. Graph. Mod. 39 (2012) 39-49. .A
Acceptats / Accepted/ Aceptados
Carbó-Dorca, R.; Besalú, E.;
“Molecular Quantum Similarity and Quantitative Structure-Property Relationships”
Springer Verlag (New York) Book
*******
Enviats / Submitted/ Enviados
R. Carbó-Dorca
“Enfolded conformational spaces: definition of the
chemical quantum mechanical multiverse under Born-Oppenheimer approximation”
IQC
Technical Report TR-2012-12
J.
Math. Chem. A
R. Carbó-Dorca
“On Density
Function Coordinate Matrix”
IQC Technical
Report TR-2012-13
J. Math. Chem. A
R. Carbó-Dorca
“Variational
principle, Hohenberg-Kohn Theorem and Density Function origin Shifts”
IQC Technical
Report TR-2012-14
J. Math. Chem. A
-------------------------------------------------------------------------------------------------------------------------------------
Carbó-Dorca,
R.
Mathematical
Aspects of the LCAO MO First Order Density Function (6): Orthogonal atomic
densities;
J. Math. Chem.
Carbó-Dorca, R
Mathematical
Aspects of the LCAO MO First Order Density Function (7): Atomic charges using
the Minkowski metric structure of first order LCAO MO density function;
J. Math. Chem.
Carbó-Dorca, R
Mathematical
Aspects of the LCAO MO First Order Density Function (8): Density Partition and
the Operator of the Complete Sum of a Vector;
J. Math.
Chem.