Documentos de Ramón Carbö-D̈orca

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Mostrando 10 resultados de: 42

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

Article

Abstract: A novel approach connecting the intuitive idea of chemical bond with a quantum mechanical descriptio

Palabras claves:

Autores:

Ponec R., Ramón Carbö-D̈orca

Fuentes:

scopus

Comment on "chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization"

Bultinck P., Ramón Carbö-D̈orca

Fuentes:

scopus

Completely soft molecular electrostatic potentials (CoSMEP) and total density functions

Article

Abstract: Soft molecular electrostatic potentials (SMEP or SEMP) have been recently defined substituting the p

Palabras claves:

Completely soft MEP (CoSMEP), Molecular electrostatic potential (MEP), Soft Gaussian nuclear charge distribution, Soft MEP (SMEP), Total density function

Autores:

Besalu E., Ramón Carbö-D̈orca

Fuentes:

scopus

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

Article

Abstract: In this work, the antimalarial activity of two series of 20 and 7 synthetic 1,2,4-trioxanes and a se

Palabras claves:

1,2,4-trioxanes, Artemisinin, MALARIA, MQSM, Peroxy ketals, Plasmodium falciparum, QSAR, Quantum Similarity

Autores:

Gallegos A., Gironés X., Ramón Carbö-D̈orca

Fuentes:

scopus

Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion

Article

Abstract: A discussion about the classical Coulomb repulsion via point-like nuclear charges, usually employed

Palabras claves:

Dirac paradox, Hypermultiplet quantum mechanical nuclear Coulomb repulsion, Molecular Coulomb classical nuclear repulsion, Point-like nuclear charges, Soft Gaussian nuclear charge density

All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation

Article

Abstract: The zero differential overlap approach is proposed for the evaluation of electrostatic molecular pot

Palabras claves:

Autores:

Caballol R., Gallifa R., Martín M., Ramón Carbö-D̈orca

Fuentes:

scopus

Application of molecular quantum similarity to QSAR

Article

Abstract: Molecular Quantum Similarity Measures (MQSM), which allow quantitative comparison between molecular

Palabras claves:

Baker triazines, Carbó index, Indole derivatives, Non-branched alkanes, QSAR, QSPR, Quantum Molecular Similarity Measures

Autores:

Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orca

Fuentes:

scopus

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

Article

Abstract: Applications of inward matrix products and matrix wave functions to Hückel molecular orbital (HMO) t

Palabras claves:

Extended spin functions, Extended wave functions, Fuzzy sign, Hartree method, Hartree permanents, Hückel method, Inward matrix product, Matrix signature, Slater determinants

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach

Article

Abstract: The relative aromaticity of benzenoid rings in the linear polyacenes is investigated using two novel

Palabras claves:

Aromaticity, density function, Multicenter index, Polyacenes, Quantum Similarity

Autores:

Bultinck P., Ponec R., Ramón Carbö-D̈orca

Fuentes:

scopus

Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation

Article

Abstract: A causal relation connecting aromaticity with the current aromaticity descriptors used in the litera

Palabras claves:

Aromaticity, collective quantum multimolecular polyhedra condensed distances and indices, quantum multimolecular polyhedra, Quantum QSPR fundamental equation

Mostrando 10 resultados de: 42

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Palabras Claves

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

Comment on "chemoselectives in acetalization, thioacetalization, oxathioacetalization and azathioacetalization"

Completely soft molecular electrostatic potentials (CoSMEP) and total density functions

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

Coulomb repulsion, point-like nuclear charges, Dirac paradox, soft nuclear charge density and hypermultiplet nuclear repulsion

All valence electron wavefunctions and electrostatic molecular potentials under zero differential overlap approximation

Application of molecular quantum similarity to QSAR

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

Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach

Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation