On quantum molecular similarity measures (QMSM) and indices (QMSI)

R. Carb�; E. Besal�; Ll. Amat; X. Fradera

doi:10.1007/bf01165130

On quantum molecular similarity measures (QMSM) and indices (QMSI)

Journal of Mathematical Chemistry ◽

10.1007/bf01165130 ◽

1996 ◽

Vol 19 (1) ◽

pp. 47-56 ◽

Cited By ~ 49

Author(s):

R. Carb� ◽

E. Besal� ◽

Ll. Amat ◽

X. Fradera

Keyword(s):

Molecular Similarity ◽

Similarity Measures ◽

Quantum Molecular Similarity

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Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures

International Journal of Quantum Chemistry ◽

10.1002/qua.22039 ◽

2009 ◽

Vol 109 (11) ◽

pp. 2572-2580

Author(s):

Pedro Salvador ◽

Xavier Fradera ◽

Miquel Duran

Keyword(s):

Electron Density ◽

Quantitative Assessment ◽

Molecular Similarity ◽

Similarity Measures ◽

Molecular Complexes ◽

Basis Set ◽

Basis Set Superposition Error ◽

Quantum Molecular Similarity

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Quantum molecular similarity measures (QMSM) and the atomic shell approximation (ASA)

Advances in Molecular Similarity - Advances in Molecular Similarity Volume 1 ◽

10.1016/s1873-9776(96)80011-3 ◽

1996 ◽

pp. 187-211 ◽

Cited By ~ 23

Author(s):

Pere Constans ◽

Lluís Amat ◽

Xavier Fradera ◽

Ramon Carbó-Dorca

Keyword(s):

Molecular Similarity ◽

Similarity Measures ◽

Atomic Shell ◽

Quantum Molecular Similarity ◽

Shell Approximation

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Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Journal of Mathematical Chemistry ◽

10.1007/bf01164661 ◽

1995 ◽

Vol 18 (2) ◽

pp. 237-246 ◽

Cited By ~ 51

Author(s):

R. Carb� ◽

E. Besal� ◽

Ll. Amat ◽

X. Fradera

Keyword(s):

Theoretical Foundation ◽

Molecular Similarity ◽

Similarity Measures ◽

Quantitative Structure ◽

Quantum Molecular Similarity ◽

Natural Way ◽

Structure Properties

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

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01701-3 ◽

2003 ◽

Vol 367 (1-2) ◽

pp. 207-213 ◽

Cited By ~ 7

Author(s):

Lluı&#x;s Amat ◽

Ramon Carbó-Dorca ◽

David L. Cooper ◽

Neil L. Allan

Keyword(s):

Momentum Space ◽

Molecular Similarity ◽

Similarity Measures ◽

Reaction Pathways ◽

Quantum Molecular Similarity

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Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Journal of Chemical Information and Modeling ◽

10.1021/ci00021a003 ◽

1994 ◽

Vol 34 (5) ◽

pp. 1047-1053 ◽

Cited By ~ 19

Author(s):

Miquel Sola ◽

Jordi Mestres ◽

Miquel Duran ◽

Ramon Carbo

Keyword(s):

Carbonic Anhydrase ◽

Ab Initio ◽

Molecular Similarity ◽

Similarity Measures ◽

Quantum Molecular Similarity

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A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

The Journal of Chemical Physics ◽

10.1063/1.470859 ◽

1996 ◽

Vol 104 (2) ◽

pp. 636-647 ◽

Cited By ~ 39

Author(s):

Miquel Solà ◽

Jordi Mestres ◽

Ramon Carbó ◽

Miquel Duran

Keyword(s):

Comparative Analysis ◽

Ab Initio ◽

Density Functional ◽

Molecular Similarity ◽

Similarity Measures ◽

Density Distributions ◽

Density Functional Methods ◽

Functional Methods ◽

Quantum Molecular Similarity

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Quantum molecular similarity measures and the n-dimensional representation of a molecular set: phenyldimethylthiazines

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(92)80094-3 ◽

1992 ◽

Vol 254 ◽

pp. 517-531 ◽

Cited By ~ 27

Author(s):

Ramon Carbó ◽

Bianca Calabuig

Keyword(s):

Molecular Similarity ◽

Similarity Measures ◽

Dimensional Representation ◽

Quantum Molecular Similarity

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Quantum molecular similarity measures

Advances in Molecular Similarity - Advances in Molecular Similarity Volume 1 ◽

10.1016/s1873-9776(96)80004-6 ◽

1996 ◽

pp. 1-42 ◽

Cited By ~ 22

Author(s):

Ramon Carbó-Dorca ◽

E. Besalú ◽

Lluís Amat ◽

Xavier Fradera

Keyword(s):

Molecular Similarity ◽

Similarity Measures ◽

Quantum Molecular Similarity

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General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities

Molecular Similarity and Reactivity ◽

10.1007/978-94-015-8488-3_5 ◽

1995 ◽

pp. 89-111 ◽

Cited By ~ 4

Author(s):

J. Mestres ◽

M. Solà ◽

M. Duran ◽

R. Carbó

Keyword(s):

Ab Initio ◽

Molecular Similarity ◽

Similarity Measures ◽

Electron Densities ◽

Quantum Molecular Similarity

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Electron Density Approximations for the Rapid Evaluation of Quantum Molecular Similarity Measures

Molecular Similarity and Reactivity ◽

10.1007/978-94-015-8488-3_4 ◽

1995 ◽

pp. 77-85

Author(s):

J. Mestres ◽

M. Solà ◽

E. Besalú ◽

M. Duran ◽

R. Carbó

Keyword(s):

Electron Density ◽

Molecular Similarity ◽

Similarity Measures ◽

Rapid Evaluation ◽

Quantum Molecular Similarity

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