Quantum Molecular Similarity. 3. QTMS Descriptors

S. E. O'Brie; P. L. A. Popelier

doi:10.1021/ci0004661

Quantum Molecular Similarity. 3. QTMS Descriptors

Journal of Chemical Information and Computer Sciences ◽

10.1021/ci0004661 ◽

2001 ◽

Vol 41 (3) ◽

pp. 764-775 ◽

Cited By ~ 70

Author(s):

S. E. O'Brie ◽

P. L. A. Popelier

Keyword(s):

Molecular Similarity ◽

Quantum Molecular Similarity

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Study of Local Reactivity of Isatoic Anhydride Applying Quantum Molecular Similarity

ChemistrySelect ◽

10.1002/slct.202004302 ◽

2021 ◽

Vol 6 (17) ◽

pp. 4390-4399

Author(s):

Tomás Guerrero ◽

Sergio F. Juárez‐Cerrillo ◽

Myrna H. Matus ◽

José Sergio Durand‐Niconoff

Keyword(s):

Molecular Similarity ◽

Isatoic Anhydride ◽

Local Reactivity ◽

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 analysis and quantitative definition of catecholamines with respect to biogenic monoamines associated: Scale alpha and beta of quantitative convergence

International Journal of Quantum Chemistry ◽

10.1002/qua.23284 ◽

2011 ◽

Vol 112 (14) ◽

pp. 2637-2642 ◽

Cited By ~ 5

Author(s):

Alejandro Morales-Bayuelo ◽

Juan Torres ◽

Ricardo Vivas-Reyes

Keyword(s):

Molecular Similarity ◽

Similarity Analysis ◽

Biogenic Monoamines ◽

Quantum Molecular Similarity ◽

Definition Of ◽

Quantitative Definition

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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. 1. BCP Space

The Journal of Physical Chemistry A ◽

10.1021/jp984735q ◽

1999 ◽

Vol 103 (15) ◽

pp. 2883-2890 ◽

Cited By ~ 115

Author(s):

P. L. A. Popelier

Keyword(s):

Molecular Similarity ◽

Quantum Molecular Similarity

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Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study

The Journal of Physical Chemistry ◽

10.1021/jp9519169 ◽

1996 ◽

Vol 100 (2) ◽

pp. 606-610 ◽

Cited By ~ 19

Author(s):

J. Mestres ◽

M. Solà ◽

R. Carbó ◽

F. J. Luque ◽

Modesto Orozco

Keyword(s):

Charge Distribution ◽

Molecular Similarity ◽

Cationic Species ◽

Quantum Molecular Similarity

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Theoretical Foundation of Quantum Molecular Similarity

Molecular Similarity and Reactivity ◽

10.1007/978-94-015-8488-3_1 ◽

1995 ◽

pp. 3-30 ◽

Cited By ~ 23

Author(s):

Ramon Carbó ◽

Emili Besalú

Keyword(s):

Theoretical Foundation ◽

Molecular Similarity ◽

Quantum Molecular Similarity

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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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