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1999

Chemical bonds from the condition of minimal pair fluctuation: Correlated case

Authors: Robert Ponec, Ramon Carb�-Dorca

International Journal of Quantum Chemistry, 1999, 72, 2, 85-91

DOI: 10.1002/(sici)1097-461x(1999)72:2<85::aid-qua1>3.0.co;2-y

Keywords: Molecular similarity

1998

A general survey of molecular quantum similarity

Authors: Ramon Carbó-Dorca, Emili Besalú

Journal of Molecular Structure: THEOCHEM, 1998, 451, 1-2, 11-23

DOI: 10.1016/s0166-1280(98)00155-9

Keywords: Molecular similarity

A comparative study of isodensity surfaces using ab initio and ASA density functions

Authors: Xavier Gironés, Lluı́s Amat, Ramon Carbó-Dorca

Journal of Molecular Graphics and Modelling, 1998, 16, 4-6, 190-196

DOI: 10.1016/s1093-3263(98)80003-x

Keywords: Molecular similarity

Analyzing the Triple Density Molecular Quantum Similarity Measures with the INDSCAL Model

Authors: David Robert, Ramon Carbó-Dorca

Journal of Chemical Information and Computer Sciences, 1998, 38, 4, 620-623

DOI: 10.1021/ci970121r

Keywords: Molecular similarity

On the statistical interpretation of density functions: Atomic shell approximation, convex sets, discrete quantum chemical molecular representations, diagonal vector spaces and related problems

Authors: Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1998, 23, 3-4, 365-375

DOI: 10.1023/a:1019189728895

Keywords: Molecular similarity

Tagged sets, convex sets and quantum similarity measures

Authors: Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1998, 23, 3-4, 353-364

DOI: 10.1023/a:1019185627987

Keywords: Molecular similarity

On the extension of quantum similarity to atomic nuclei: Nuclear quantum similarity

Authors: David Robert, Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1998, 23, 3-4, 327-351

DOI: 10.1023/a:1019177426169

Keywords: Molecular similarity

A Formal Comparison between Molecular Quantum Similarity Measures and Indices

Authors: David Robert, Ramon Carbó-Dorca

Journal of Chemical Information and Computer Sciences, 1998, 38, 3, 469-475

DOI: 10.1021/ci970105u

Keywords: Molecular similarity

Molecular quantum similarity measures as an alternative to log P values in QSAR studies

Authors: Llu�s Amat, Ramon Carb�-Dorca, Robert Ponec

Journal of Computational Chemistry, 1998, 19, 14, 1575-1583

DOI: 10.1002/(sici)1096-987x(19981115)19:14<1575::aid-jcc3>3.0.co;2-g

Keywords: Molecular similarity

1997

A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

Authors: Sı́lvia Simon, Miquel Duran

The Journal of Chemical Physics, 1997, 107, 5, 1529-1535

DOI: 10.1063/1.474505

Keywords: Ab initio theory, Method development, Molecular similarity

Toward a global maximization of the molecular similarity function: Superposition of two molecules

Authors: Pere Constans, Llu�s Amat, Ramon Carb�-Dorca

Journal of Computational Chemistry, 1997, 18, 6, 826-846

DOI: 10.1002/(sici)1096-987x(19970430)18:6<826::aid-jcc8>3.0.co;2-u

Keywords: Molecular similarity

Fuzzy sets and Boolean tagged sets

Authors: Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1997, 22, 2-4, 143-147

DOI: 10.1023/a:1019123914357

Keywords: Molecular similarity

Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations

Authors: Llu�s Amat, Ramon Carb�-Dorca

Journal of Computational Chemistry, 1997, 18, 16, 2023-2039

DOI: 10.1002/(sici)1096-987x(199712)18:16<2023::aid-jcc7>3.0.co;2-n

Keywords: Molecular similarity

Rayleigh–Schrödinger perturbation theory: Practical implementation of matrix and vector formalisms and description of an heuristic sufficiency convergence criterion

Authors: Emili Besalú, Ramon Carbó‐Dorca

Journal of Mathematical Chemistry, 1997, 22, 1, 85-95

DOI: 10.1023/a:1019107410723

Keywords: Molecular similarity

1996

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

Authors: Miquel Solà, Jordi Mestres, Ramon Carbó, Miquel Duran

The Journal of Chemical Physics, 1996, 104, 2, 636-647

DOI: 10.1063/1.470859

Keywords: Molecular similarity

Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices

Authors: Ramon Carb�-Dorca, Emili Besal�

Journal of Mathematical Chemistry, 1996, 20, 2, 247-261

DOI: 10.1007/bf01165346

Keywords: Molecular similarity

A procedure to obtain an accurate approximation to a full CI wavefunction

Authors: Ramon Carb�-Dorca, Emili Besal�

Journal of Mathematical Chemistry, 1996, 20, 2, 263-271

DOI: 10.1007/bf01165347

Keywords: Molecular similarity

1994

Generalized Rayleigh-Schr�dinger perturbation theory in matrix form

Authors: Emili Besal�, Ramon Carb�

Journal of Mathematical Chemistry, 1994, 15, 1, 397-406

DOI: 10.1007/bf01277573

Keywords: Molecular similarity

Molecular Quantum Similarity: theoretical Framework, Ordering Principles, and Visualization Techniques

Authors: Ramon Carbó, Blanca Calabuig, Leonel Vera, Emili Besalú

Advances in Quantum Chemistry, 1994, 253-313

DOI: 10.1016/s0065-3276(08)60021-0

Keywords: Molecular similarity

1989

Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations

Authors: Ramon Carbó, Blanca Calabuig

Computer Physics Communications, 1989, 52, 3, 345-354

DOI: 10.1016/0010-4655(89)90110-0

Keywords: Molecular similarity

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