Documentos de Popelier P.L.A. | REDI

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Mostrando 3 resultados de: 3

Subtipo de publicación

Publisher

Computational and Theoretical Chemistry(1)

Journal of Computational Chemistry(1)

Journal of Physical Chemistry A(1)

Área temáticas

Física aplicada(1)

Invertebrados fósiles(1)

Química analítica(1)

Química física(1)

Química orgánica(1)

Área de conocimiento

Ciencia de materiales(1)

Ingeniería energética(1)

Ingeniería química(1)

Química orgánica(1)

Año de Publicación

Origen

Palabras Claves

Chemical concepts(1)

Topological methods(1)

chemical bonding(1)

Electron delocalization and aromaticity in linear polyacenes: Atoms in molecules multicenter delocalization index

Abstract: Molecular aromaticity in the linear polyacenes is investigated using an atoms in molecules based six

Palabras claves:

Bultinck P., Ponec R., Popelier P.L.A., Rafat M., Ramón Carbö-D̈orca, Van Gheluwe B.

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.