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Ramon Carbó-Dorca
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Journal Articles
- 2021
- [j51]Alfonso Niño
, Sebastián Reyes
An HPC hybrid parallel approach to the experimental analysis of Fermat's theorem extension to arbitrary dimensions on heterogeneous computer systems. J. Supercomput. 77(10): 11328-11352 (2021) - 2019
- [j50]Ramon Carbó-Dorca
"Solved and unsolved problems of structural chemistry" by Milan Randić, Marjana Novič, and Dejan Plavšić CRC Press, Boca Raton, 2016, XX+472 pp. ISBN 13-978-1-4987-1151-7. J. Comput. Chem. 40(21): 1880 (2019) - [j49]Juan Andrés
Nine questions on energy decomposition analysis. J. Comput. Chem. 40(26): 2248-2283 (2019) - [j48]Ramon Carbó-Dorca
Divagations about the periodic table: Boolean hypercube and quantum similarity connections. J. Comput. Chem. 40(30): 2653-2663 (2019) - 2016
- [j47]Ramon Carbó-Dorca:
Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation. J. Comput. Chem. 37(1): 78-82 (2016) - 2013
- [j46]Ramon Carbó-Dorca
Notes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces. J. Comput. Chem. 34(9): 766-779 (2013) - 2011
- [j45]Ramon Carbó-Dorca
Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm. J. Comput. Chem. 32(4): 582-599 (2011) - 2010
- [j44]Ramon Carbó-Dorca
Commentaries on quantum similarity (1): Density gradient quantum similarity. J. Comput. Chem. 31(11): 2195-2212 (2010) - [j43]Ramon Carbó-Dorca
Communications on quantum similarity (2): A geometric discussion on holographic electron density theorem and confined quantum similarity measures. J. Comput. Chem. 31(13): 2452-2462 (2010) - 2009
- [j42]Albert Poater
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine. J. Comput. Chem. 30(2): 275-284 (2009) - [j41]Ramon Carbó-Dorca
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(7): 1146-1159 (2009) - [j40]Ramon Carbó-Dorca
Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor. J. Comput. Chem. 30(13): 2099-2104 (2009) - 2007
- [j39]Patrick Bultinck
Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach. J. Comput. Chem. 28(1): 152-160 (2007) - 2006
- [j38]Joaquim Chaves Martinez, Joan M. Barroso, Patrick Bultinck
Toward an Alternative Hardness Kernel Matrix Structure in the Electronegativity Equalization Method (EEM). J. Chem. Inf. Model. 46(4): 1657-1665 (2006) - [j37]Noel Ferro
Coulomb and Overlap Self-Similarities: A Comparative Selectivity Analysis of Structure-Function Relationships for Auxin-like Molecules. J. Chem. Inf. Model. 46(4): 1751-1762 (2006) - 2005
- [j36]Ana Gallegos
Maximal probability domains in linear molecules. J. Comput. Chem. 26(5): 455-460 (2005) - 2004
- [j35]Xavier Gironés, Ramon Carbó-Dorca
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules. J. Comput. Chem. 25(2): 153-159 (2004) - 2003
- [j34]Robert Ponec, Gleb Yuzhakov, Ramon Carbó-Dorca
Chemical structures from the analysis of domain-averaged Fermi holes: Multiple metalmetal bonding in transition metal compounds. J. Comput. Chem. 24(15): 1829-1838 (2003) - [j33]Patrick Bultinck
Molecular Quantum Similarity Matrix Based Clustering of Molecules Using Dendrograms. J. Chem. Inf. Comput. Sci. 43(1): 170-177 (2003) - [j32]Patrick Bultinck
Fast Calculation of Quantum Chemical Molecular Descriptors from the Electronegativity Equalization Method. J. Chem. Inf. Comput. Sci. 43(2): 422-428 (2003) - [j31]Patrick Bultinck
Quantum Similarity Superposition Algorithm (QSSA): A Consistent Scheme for Molecular Alignment and Molecular Similarity Based on Quantum Chemistry. J. Chem. Inf. Comput. Sci. 43(4): 1143-1150 (2003) - [j30]Ana Gallegos Saliner
Molecular Quantum Similarity Analysis of Estrogenic Activity. J. Chem. Inf. Comput. Sci. 43(4): 1166-1176 (2003) - [j29]Patrick Bultinck
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity. J. Chem. Inf. Comput. Sci. 43(4): 1208-1217 (2003) - [j28]Xavier Gironés, Ramon Carbó-Dorca:
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets J. Chem. Inf. Comput. Sci. 42, 1185-1193 (2002). J. Chem. Inf. Comput. Sci. 43(4): 1335-1336 (2003) - [j27]Xavier Gironés, Ramon Carbó-Dorca
Molecular Basis of LFER. Modeling of the Electronic Substituent Effect Using Fragment Quantum Self-Similarity Measures. J. Chem. Inf. Comput. Sci. 43(6): 2033-2038 (2003) - 2002
- [j26]Xavier Gironés, Ramon Carbó-Dorca
Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems. J. Chem. Inf. Comput. Sci. 42(2): 317-325 (2002) - [j25]Robert Ponec, Xavier Gironés, Ramon Carbó-Dorca
Molecular Basis of Linear Free Energy Relationships. The Nature of Inductive Effect in Aliphatic Series. J. Chem. Inf. Comput. Sci. 42(3): 564-570 (2002) - [j24]Xavier Gironés, Lluís Amat, Ramon Carbó-Dorca
Modeling Large Macromolecular Structures Using Promolecular Densities. J. Chem. Inf. Comput. Sci. 42(4): 847-852 (2002) - [j23]Xavier Gironés, Ramon Carbó-Dorca
Molecular Quantum Similarity-Based QSARs for Binding Affinities of Several Steroid Sets. J. Chem. Inf. Comput. Sci. 42(5): 1185-1193 (2002) - 2001
- [j22]Ana Gallegos Saliner
Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity. J. Comput. Aided Mol. Des. 15(1): 67-80 (2001) - [j21]Xavier Gironés, Ana Gallegos Saliner
Antimalarial activity of synthetic 1, 2, 4-trioxanes and cyclic peroxy ketals, a quantum similarity study. J. Comput. Aided Mol. Des. 15(12): 1053-1063 (2001) - [j20]Xavier Gironés, David Robert, Ramon Carbó-Dorca:
TGSA: A molecular superposition program based on topo-geometrical considerations. J. Comput. Chem. 22(2): 255-263 (2001) - [j19]Lluís Amat, Emili Besalú
Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures. J. Chem. Inf. Comput. Sci. 41(4): 978-991 (2001) - 2000
- [j18]Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca
Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies. J. Comput. Aided Mol. Des. 14(5): 477-485 (2000) - [j17]David Robert, Xavier Gironés, Ramon Carbó-Dorca
Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study. J. Chem. Inf. Comput. Sci. 40(3): 839-846 (2000) - [j16]Lluís Amat, Ramon Carbó-Dorca
Molecular Electronic Density Fitting Using Elementary Jacobi Rotations under Atomic Shell Approximation. J. Chem. Inf. Comput. Sci. 40(5): 1188-1198 (2000) - [j15]Xavier Gironés, Ana Gallegos Saliner
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR. J. Chem. Inf. Comput. Sci. 40(6): 1400-1407 (2000) - 1999
- [j14]Robert Ponec, Lluís Amat, Ramon Carbó-Dorca
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach. J. Comput. Aided Mol. Des. 13(3): 259-270 (1999) - [j13]David Robert, Xavier Gironés, Ramon Carbó-Dorca
Facet diagrams for quantum similarity data. J. Comput. Aided Mol. Des. 13(6): 597-610 (1999) - [j12]Lluís Amat, Ramon 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(9): 911-920 (1999) - [j11]David Robert, Lluís Amat, Ramon Carbó-Dorca
Three-Dimensional Quantitative Structure-Activity Relationships from Tuned Molecular Quantum Similarity Measures: Prediction of the Corticosteroid-Binding Globulin Binding Affinity for a Steroid Family. J. Chem. Inf. Comput. Sci. 39(2): 333-344 (1999) - 1998
- [j10]Lluís Amat, Ramon Carbó-Dorca, Robert Ponec:
Molecular quantum similarity measures as an alternative to log P values in QSAR studies. J. Comput. Chem. 19(14): 1575-1583 (1998) - [j9]David Robert, Ramon Carbó-Dorca:
A Formal Comparison between Molecular Quantum Similarity Measures and Indices. J. Chem. Inf. Comput. Sci. 38(3): 469-475 (1998) - [j8]David Robert, Ramon Carbó-Dorca:
Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model. J. Chem. Inf. Comput. Sci. 38(4): 620-623 (1998) - [j7]Lluís Amat, David Robert, Emili Besalú, Ramon Carbó-Dorca
Molecular Quantum Similarity Measures Tuned 3D QSAR: An Antitumoral Family Validation Study. J. Chem. Inf. Comput. Sci. 38(4): 624-631 (1998) - 1997
- [j6]Pere Constans, Lluís Amat, Ramon Carbó-Dorca:
Toward a global maximization of the molecular similarity function: Superposition of two molecules. J. Comput. Chem. 18(6): 826-846 (1997) - 1995
- [j5]Pere Constans, Ramon Carbó:
Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values. J. Chem. Inf. Comput. Sci. 35(6): 1046-1053 (1995) - 1994
- [j4]Ramon Carbó
Definition, Mathematical Examples and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas. Comput. Chem. 18(2): 117-126 (1994) - [j3]Jordi Mestres
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density. J. Comput. Chem. 15(10): 1113-1120 (1994) - [j2]Miquel Solà
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd). J. Chem. Inf. Comput. Sci. 34(5): 1047-1053 (1994) - 1992
- [j1]Ramon Carbó, Blanca Calabuig:
Quantum similarity measures, molecular cloud description, and structure-properties relationships. J. Chem. Inf. Comput. Sci. 32(6): 600-606 (1992)
Conference and Workshop Papers
- 2019
- [c1]Satrya Fajri Pratama
Using 3D Hahn Moments as A Computational Representation of ATS Drugs Molecular Structure. SoCPaR 2019: 90-101
Reference Works
- 2009
- [r1]Ramon Carbó-Dorca, Ana Gallegos
Quantum Similarity and Quantum Quantitative Structure-Properties Relationships (QQSPR). Encyclopedia of Complexity and Systems Science 2009: 7422-7480
Informal and Other Publications
- 2018
- [i1]Satrya Fajri Pratama, Azah Kamilah Muda, Yun-Huoy Choo, Ramon Carbó-Dorca, Ajith Abraham:
Using 3D Hahn Moments as A Computational Representation of ATS Drugs Molecular Structure. CoRR abs/1802.06404 (2018)
Coauthor Index
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