Repositorio Institucional de la Universidad de Oviedo

Mostrando ítems 1-16 de 16

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

Casals Sainz, José Luis; Jiménez Grávalos, Fernando; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2018)
Bond Order Densities in Real Space

Casals Sainz, José Luis; Fernández Alarcon, Alberto; Francisco Miguélez, Evelio; Costales Castro, María Aurora; Martín Pendás, Ángel (2020)
Dative and Electron-Sharing Bonding in C2F4

Andrada, D. M.; Casals Sainz, José Luis; Martín Pendás, Ángel; Frenking, G. (2018)
DFT performance in the IQA energy partition of small water clusters

Jiménez Grávalos, Fernando; Casals Sainz, José Luis; Francisco Miguélez, Evelio; Rocha Rinza, Tomás; Martín Pendás, Ángel; Guevara Vela, José Manuel (2020)
Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

Casals Sainz, José Luis; Guevara Vela, José Manuel; Francisco Miguélez, Evelio; Rocha Rinza, Tomás; Martín Pendás, Ángel (2020)
Electron-pair bonding in real space. Is the charge-shift family supported?

Casals Sainz, José Luis; Jiménez Grávalos, Fernando; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2019)
Electronegativity equalization: Taming an old problem with new tools

Casals Sainz, José Luis; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2020)
Exotic Bonding Regimes Uncovered in Excited States

Casals Sainz, José Luis; Jara Cortés, J.; Hernández Trujillo, J.; Guevara Vela, José Manuel; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2019)
On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds

Martín Pendás, Ángel; Casals Sainz, José Luis; Francisco Miguélez, Evelio (2019)
Partition of electronic excitation energies: The IQA/EOM-CCSD method

Fernández Alarcon, Alberto; Casals Sainz, José Luis; Guevara Vela, José Manuel; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2019)
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

Francisco Miguélez, Evelio; Casals Sainz, José Luis; Rocha Rinza, Tomás; Martín Pendás, Ángel (2016)
Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer

Fernández Alarcon, Alberto; Guevara Vela, José Manuel; Casals Sainz, José Luis; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel; Rocha Rinza, Tomás (2020)
Tetrel interactions from an interacting quantum atoms perspective

Casals Sainz, José Luis; Costales Castro, María Aurora; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2019)
The Activation Strain Model in the Light of Real Space Energy Partitions

Casals Sainz, José Luis; Francisco Miguélez, Evelio; Martín Pendás, Ángel (2020)
The nature of the intermolecular interaction in (H2X)2(X = O, S, Se)

Fernández Alarcon, Alberto; Guevara Vela, José Manuel; Casals Sainz, José Luis; Francisco Miguélez, Evelio; Costales Castro, María Aurora; Martín Pendás, Ángel; Rocha Rinza, Tomás (2021)
Where Does Electron Correlation Lie? Some Answers from a Real Space Partition

Casals Sainz, José Luis; Guevara Vela, José Manuel; Francisco Miguélez, Evelio; Rocha Rinza, Tomás; Martín Pendás, José Alberto (2017)