Documentos de Ayers P.W. | REDI

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Mostrando 6 resultados de: 6

Subtipo de publicación

Publisher

Journal of Chemical Physics(2)

Computational and Theoretical Chemistry(1)

Journal of Computational Chemistry(1)

Journal of Mathematical Chemistry(1)

Physical Chemistry Chemical Physics(1)

Área temáticas

Química física(3)

Física aplicada(2)

Química orgánica(2)

Ciencias de la computación(1)

Área de conocimiento

Química teórica(3)

Optimización matemática(2)

Ciencia de materiales(1)

Ingeniería energética(1)

Año de Publicación

Origen

Palabras Claves

Carbó index(1)

Chemical concepts(1)

Generalized eigenvalue problem(1)

Critical analysis and extension of the Hirshfeld atoms in molecules

Abstract: The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is

Palabras claves:

Ayers P.W., Bultinck P., Ramón Carbö-D̈orca, Van Alsenoy C.

Critical thoughts on computing atom condensed Fukui functions

Abstract: Different procedures to obtain atom condensed Fukui functions are described. It is shown how the res

Palabras claves:

Ayers P.W., Bultinck P., Fias S., Ramón Carbö-D̈orca, Van Alsenoy C.

Nine questions on energy decomposition analysis

Abstract: The paper collects the answers of the authors to the following questions: Is the lack of precision i

Palabras claves:

chemical bonding, energy decomposition analysis, interaction energy, partitioning, status of the methods

Andrés J., Ayers P.W., Boto R.A., Chermette H., Cioslowski J., Contreras-Garcia J., Cooper D.L., Frenking G., Gatti C., Heidar-Zadeh F., Joubert L., Martín Pendás Á., Matito E., Mayer I., Misquitta A.J., Mo Y., Pilmé J., Popelier P.L.A., Rahm M., Ramón Carbö-D̈orca, Ramos-Cordoba E., Salvador P., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Szalewicz K., Tognetti V., Weinhold F., Zins É.L.

Six questions on topology in theoretical chemistry

Abstract: The paper collects the answers of the authors to the following questions:. •What is the significance

Palabras claves:

Chemical concepts, Methodology, Observables, Topological methods

Ayers P.W., Boyd R.J., Bultinck P., Caffarel M., Causá M., Cioslowski J., Contreras-Garcia J., Cooper D.L., Coppens P., Gatti C., Grabowsky S., Lazzeretti P., Macchi P., Martín Pendás Á., Popelier P.L.A., Ramón Carbö-D̈orca, Ruedenberg K., Rzepa H., Savin A., Sax A., Schwarz W.H.E., Shahbazian S., Silvi B., Solà M., Tsirelson V.

The Fukui matrix: A simple approach to the analysis of the Fukui function and its positive character

Abstract: The Fukui matrix is introduced as the derivative of the one-electron reduced density matrix with res

Palabras claves:

Ayers P.W., Bultinck P., Clarisse D., Ramón Carbö-D̈orca

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

Abstract: The eigenvalues and eigenvectors of a quantum similarity matrix are also generalized eigenvalues and

Palabras claves:

Carbó index, Generalized eigenvalue problem, Quantum Similarity

Ayers P.W., Ramón Carbö-D̈orca