Repositorio Institucional de la Universidad de Oviedo

Mostrando ítems 1-11 de 11

Application of electron delocalization indicators in the study of electrophilic aromatic substitution reactions

García Revilla, Marco Antonio; Rocha Rinza, Tomás (2011)
Chemical Interactions and Spin Structure in (O-2)(4): Implications for the epsilon-O-2 Phase

García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Recio Muñiz, José Manuel; Bartolomei, M.; Hernández Hernández, M. I.; Campos Martínez, J.; Carmona Novillo, E.; Hernández Lamoneda, R. (2013)
Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs

García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Popelier, Paul L. A.; Martín Pendás, Ángel (2013)
Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2015)
Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

Holguín Gallego, Fernando José; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2016)
Electron number distribution functions with iterative Hirshfeld atoms

Francisco Miguélez, Evelio; Martín Pendás, Ángel; Costales Castro, María Aurora; García Revilla, Marco Antonio (2011)
A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants

Francisco Miguélez, Evelio; Martín Pendás, Ángel; García Revilla, Marco Antonio; Álvarez Boto, Roberto (2013)
Hydrogen bond cooperativity and anticooperativity within the water hexamer

Guevara Vela, José Manuel; Romero Montalvo, Eduardo; Mora Gómez, V. A.; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2016)
Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

Guevara Vela, José Manuel; Chávez Calvillo, Rodrigo; García Revilla, Marco Antonio; Hernández Trujillo, Jesús; Christiansen, Ove; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2013)
Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

García Revilla, Marco Antonio; Popelier, Paul L. A.; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2011)
Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

García Revilla, Marco Antonio; Francisco Miguélez, Evelio; Costales Castro, María Aurora; Martín Pendás, Ángel (2012)