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51

Modelling Toxicity using Molecular Quantum Similarity Measures

Xavier Gironés, Ramon Carbó-Dorca

Journal:

Molecular Informatics

Year:

2006

Language:

english

File:

PDF, 236 KB

english, 2006

52

Use of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations

Lluís Amat, Ramon Carbó-Dorca

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

53

Fundamental quantum QSAR (Q2SAR) equation: extensions, nonlinear terms, and generalizations within extended Hilbert–Sobolev spaces

Ramon Carbó-Dorca, Emili Besalú

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 217 KB

english, 2002

54

Applications of inward matrix products and matrix wave functions to Hückel MO theory, Slater extended wave functions, spin extended functions, and Hartree method

Ramon Carbó-Dorca

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

55

Theoretical and computational aspects of extended wave functions

R. Carbó-Dorca, J. Karwowski

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 121 KB

english, 2001

56

Discussion on the variable Wolfsberg–Helmholtz parameter, a new simplified Löwdin transformation and the characteristic structure of the transformed EHT Hamiltonian matrices

Ramon Carbó-Dorca

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

57

Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples

Ramon Carbó-Dorca, Xavier Gironés

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 226 KB

english, 2005

58

A new insight on the quantum quantitative structure-properties relationships

Ramon Carbó-Dorca, Sofie Van Damme

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 170 KB

english, 2008

59

Expectation value averages of size consistent hermitian operators and the definition of Fukui functions

Ramon Carbó-Dorca, Ana Gallegos

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 117 KB

english, 2009

60

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

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

1996

Language:

english

File:

PDF, 529 KB

english, 1996

61

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

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

1996

Language:

english

File:

PDF, 905 KB

english, 1996

62

Molecular quantum similarity using conceptual DFT descriptors

Patrick Bultinck, Ramon Carbó-Dorca

Journal:

Journal of Chemical Sciences

Year:

2005

Language:

english

File:

PDF, 93 KB

english, 2005

63

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

Robert Ponec, Patrick Bultinck, Sofie Van Damme, Ramon Carbó-Dorca, Dean J. Tantillo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2005

Language:

english

File:

PDF, 219 KB

english, 2005

64

Solutions to the Quantum QSPR problem in molecular spaces

Ramon Carbó-Dorca, Sofie Van Damme

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 146 KB

english, 2007

65

Deduction of Heisenberg relations and Schrödinger equation through the structure ofN

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2005

Language:

english

File:

PDF, 111 KB

english, 2005

66

A Discussion on the Einstein–Podolski–Rosen (EPR) Effect*in a Unique Wavefunction Quantum Mechanical Framework

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2006

Language:

english

File:

PDF, 102 KB

english, 2006

67

Molecular Nuclear Fields: A Naïve Perspective

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2005

Language:

english

File:

PDF, 69 KB

english, 2005

68

Descriptors and Probability Distributions in MO Theory: Weighted Mulliken Matrices and Molecular Quantum Similarity Measures

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2006

Language:

english

File:

PDF, 245 KB

english, 2006

69

Generation of Molecular Fields, Quantum Similarity Measures and Related Questions

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2006

Language:

english

File:

PDF, 122 KB

english, 2006

70

Mathematical aspects of the LCAO MO first order density function (3): A general localization procedure

Ramon Carbó-Dorca, Patrick Bultinck

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 83 KB

english, 2008

71

Mathematical aspects of the LCAO MO first order density function (2): Relationships between density functions

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 159 KB

english, 2008

72

Mathematical aspects of the LCAO MO first order density function (1): atomic partition, metric structure and practical applications

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 228 KB

english, 2008

73

Smooth function topological structure descriptors based on graph-spectra

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 103 KB

english, 2008

74

A quantum similarity matrix (QSM) Aufbau procedure

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 119 KB

english, 2008

75

Riemannian three dimensional molecular spaces

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 165 KB

english, 2008

76

Molecular quantum similarity measures in Minkowski metric vector semispaces

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 131 KB

english, 2008

77

Diagonal coefficient representation of density functions and quantum similarity measures

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2008

Language:

english

File:

PDF, 111 KB

english, 2008

78

Definition of norm coherent generalized scalar products and quantum similarity

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 162 KB

english, 2010

79

A monodimensional scientific performance measure: thehindex, can be substituted by simple multidimensional descriptors?

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 86 KB

english, 2010

80

A Gaussian holographic theorem and the projection of electronic density functions into the surface of a sphere

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2010

Language:

english

File:

PDF, 138 KB

english, 2010

81

The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix

Paul W. Ayers, Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 114 KB

english, 2011

82

Mathematical aspects of the LCAO MO first order density function (4): a discussion on the connection of Taylor series expansion of electronic density (TSED) function with the holographic electron density theorem (HEDT) and the Hohenberg-Kohn theorem (HKT)

R. Carbó-Dorca, E. Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 129 KB

english, 2011

83

Logical Kronecker delta deconstruction of the absolute value function and the treatment of absolute deviations

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 100 KB

english, 2011

84

Quantum similarity and discrete representation of molecular sets

Luz Dary Mercado, Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 364 KB

english, 2011

85

Geometry of n-dimensional Euclidean space Gaussian enfoldments

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 109 KB

english, 2011

86

The general Gaussian product theorem

Emili Besalú, Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 226 KB

english, 2011

87

n-Dimensional Euclidean space Gaussian enfoldment

E. Besalú, R. Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 161 KB

english, 2011

88

Quantum similarity, volume functions and generalized Carbó indices

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2011

Language:

english

File:

PDF, 116 KB

english, 2011

89

Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2012

Language:

english

File:

PDF, 155 KB

english, 2012

90

Facet diagrams for quantum similarity data

David Robert, Xavier Gironés, Ramon Carbó-Dorca

Journal:

Journal of Computer-Aided Molecular Design

Year:

1999

Language:

english

File:

PDF, 165 KB

english, 1999

91

Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach

Robert Ponec, Lluís Amat, Ramon Carbó-dorca

Journal:

Journal of Computer-Aided Molecular Design

Year:

1999

Language:

english

File:

PDF, 104 KB

english, 1999

92

Use of electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies

Xavier Gironés, Lluís Amat, David Robert, Ramon Carbó-Dorca

Journal:

Journal of Computer-Aided Molecular Design

Year:

2000

Language:

english

File:

PDF, 86 KB

english, 2000

93

Generalized one-electron spin functions and self-similarity measures

E. Besalú, R. Carbó-Dorca, J. Karwowski

Journal:

Journal of Mathematical Chemistry

Year:

2001

Language:

english

File:

PDF, 61 KB

english, 2001

94

Extended Sobolev and Hilbert spaces and approximate stationary solutions for electronic systems within the non-linear Schrödinger equation

Ramon Carbó-Dorca, Emili Besalú

Journal:

Journal of Mathematical Chemistry

Year:

2001

Language:

english

File:

PDF, 155 KB

english, 2001

95

Structure-toxicity relationships of polycyclic aromatic hydrocarbons using molecular quantum similarity

Ana Gallegos, David Robert, Xavier Gironés, Ramon Carbó-Dorca

Journal:

Journal of Computer-Aided Molecular Design

Year:

2001

Language:

english

File:

PDF, 115 KB

english, 2001

96

Antimalarial activity of synthetic 1,2,4-trioxanes and cyclic peroxy ketals, a quantum similarity study

X. Gironés, A. Gallegos, R. Carbó-Dorca

Journal:

Journal of Computer-Aided Molecular Design

Year:

2001

Language:

english

File:

PDF, 164 KB

english, 2001

97

Inward Matrix Product Algebra and Calculus as Tools to Construct Space–Time Frames of Arbitrary Dimensions

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2001

Language:

english

File:

PDF, 165 KB

english, 2001

98

Quantum QSAR and the eigensystems of stochastic quantum similarity matrices

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2000

Language:

english

File:

PDF, 173 KB

english, 2000

99

Quantum chemistry, Sobolev spaces and SCF

Albert Bach, Lluis Amat, Emili Besalú, Ramon Carbó-Dorca, Robert Ponec

Journal:

Journal of Mathematical Chemistry

Year:

2000

Language:

english

File:

PDF, 127 KB

english, 2000

100

Shell Partition and Metric Semispaces: Minkowski Norms, Root Scalar Products, Distances and Cosines of Arbitrary Order

Ramon Carbó-Dorca

Journal:

Journal of Mathematical Chemistry

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002