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Issue DateTitleAuthor(s)
2018Beryllium Bonding in the Light of Modern Quantum Chemical Topology ToolsCasals Sainz, José Luis; Jiménez Grávalos, Fernando; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel
2017The bifunctional catalytic role of water clusters in the formation of acid rainRomero Montalvo, E.; Guevara Vela, José Manuel; Vallejo Narváez, W. E.; Costales Castro, María Aurora; Martín Pendás, Ángel; Hernández Rodríguez, M.; Rocha Rinza, Tomás
2008Buckling in wurtzite-like AlN nanostructures and crystals: Why nano can be differentFernández Solano, Carlos José; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Álvarez Blanco, Miguel; Lau, Kah Chun; He, Haiying; Pandey, Ravindra
1-Sep-2016Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehydeRomero Montalvo, Eduardo; Guevara Vela, José Manuel; Costales Castro, María Aurora; Martín Pendás, Ángel; Rocha Rinza, Tomás
2011Electron number distribution functions with iterative Hirshfeld atomsFrancisco Miguélez, Evelio; Martín Pendás, Ángel; Costales Castro, María Aurora; García Revilla, Marco Antonio
2015An energy partition method based on localized molecular orbitalsFrancisco Miguélez, Evelio; Costales Castro, María Aurora
21-Jun-2019Enlace químico en Topología Química Cuántica: enlaces de hidrógeno y otrosGuevara Vela, José Manuel
22-Sep-2017From bonding to molecular properties in the context of quantum chemical topologyMenéndez Crespo, Daniel
2018Halogen Bonds in Clathrate Cages: A Real Space PerspectiveGuevara Vela, José Manuel; Ochoa Resendiz, D.; Costales Castro, María Aurora; Hernández Lamoneda, R.; Martín Pendás, Ángel
1-Mar-2003Ions in crystals: the topology of the electron density in ionic materials. IV. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystals.Luaña Cabal, Víctor; Costales Castro, María Aurora; Mori Sánchez, Paula; Martín Pendás, Ángel
2019Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal CleftConcellón Fernández, María del Carmen; Martín Rodríguez, Judith; Gallegos González, Miguel; Fanjul Mosteirin, Marco Noé; Costales Castro, María Aurora; Martín Pendás, Ángel; Amo Sánchez, Vicente del
2017A multipolar approach to the interatomic covalent interaction energyFrancisco Miguélez, Evelio; Menéndez Crespo, Daniel; Costales Castro, María Aurora; Martín Pendás, Ángel
12-Jul-2016The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspectiveGuevara Vela, José Manuel; Romero Montalvo, Eduardo; Costales Castro, María Aurora; Martín Pendás, Ángel; Rocha Rinza, Tomás
2019On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acidsGallegos González, Miguel; Gil Guerrero, Sara; Fernández Alarcón, A.; Bouzas Ramos, Diego; Martín, J.; Concellón Fernández, María del Carmen; Amo Sánchez, Vicente del; Costa Fernández, José Manuel; Mendoza Meroño, Rafael; García-Granda, Santiago; Martín Pendás, Ángel; Costales Castro, María Aurora
2014On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctionsFrancisco Miguélez, Evelio; Martín Pendás, Ángel; Costales Castro, María Aurora
2019Partition of electronic excitation energies: The IQA/EOM-CCSD methodFernández Alarcón, A.; Casals Sainz, José Luis; Guevara Vela, José Manuel; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás
2012Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in MoleculesGarcía Revilla, Marco Antonio; Francisco Miguélez, Evelio; Costales Castro, María Aurora; Martín Pendás, Ángel
2018Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond StrengthMenéndez Crespo, Daniel; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel
2019Tetrel interactions from an interacting quantum atoms perspectiveCasals Sainz, José Luis; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel
2008Theoretical simulation of AIN nanocrystalsCostales Castro, María Aurora; Álvarez Blanco, Miguel; Francisco Miguélez, Evelio; Fernández Solano, Carlos José; Martín Pendás, Ángel
Showing results 1 to 20 of 24

 

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