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Journal of Chemical Theory and Computation
|
May 28, 2016
Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches
Daniel Reta, Ibério de P R Moreira, Francesc Illas
The Journal of Chemical Physics
|
October 12, 2004
Optical properties of Cu nanoclusters supported on MgO(100)
Annalisa Del Vitto, Carmen Sousa, Francesc Illas, et al.
The Journal of Chemical Physics
|
May 17, 2020
Nature of SrTiO<sub>3</sub>/TiO<sub>2</sub> (anatase) heterostructure from hybrid density functional theory calculations
Giovanni Di Liberto, Sergio Tosoni, Francesc Illas, et al.
The Journal of Chemical Physics
|
September 1, 2006
Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures
J Carrasco, N Lopez, F Illas, et al.
The Journal of Physical Chemistry. B
|
April 14, 2006
Correlation between electronic properties and hydrodesulfurization activity of 4d-transition-metal sulfides
Raúl Oviedo-Roa, José-Manuel Martínez-Magadan, Francesc Illas
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 1, 2009
Critical size for O(2) dissociation by au nanoparticles
Alberto Roldán, Silvia González, Josep Manel Ricart, et al.
The Journal of Chemical Physics
|
July 2, 2009
Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides
Elizabeth Florez, Francesc Viñes, Jose A Rodriguez, et al.
Physical Review Letters
|
December 13, 2006
Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S
D Torres, P Carro, R C Salvarezza, et al.
Journal of Computational Chemistry
|
January 5, 2017
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP
Noèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 6, 2021
Assigning XPS features in B,N-doped graphene: input from <i>ab initio</i> quantum chemical calculations
Ramon Costa, Ángel Morales-García, Marc Figueras, et al.
Page
of 30
Search research articles
Search
Showing results (111-120 of 292) with videos related to
Sort By:
Page
of 30
Journal of Chemical Theory and Computation
|
May 28, 2016
Magnetic Coupling Constants in Three Electrons Three Centers Problems from Effective Hamiltonian Theory and Validation of Broken Symmetry-Based Approaches
Daniel Reta, Ibério de P R Moreira, Francesc Illas
The Journal of Chemical Physics
|
October 12, 2004
Optical properties of Cu nanoclusters supported on MgO(100)
Annalisa Del Vitto, Carmen Sousa, Francesc Illas, et al.
The Journal of Chemical Physics
|
May 17, 2020
Nature of SrTiO<sub>3</sub>/TiO<sub>2</sub> (anatase) heterostructure from hybrid density functional theory calculations
Giovanni Di Liberto, Sergio Tosoni, Francesc Illas, et al.
The Journal of Chemical Physics
|
September 1, 2006
Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures
J Carrasco, N Lopez, F Illas, et al.
The Journal of Physical Chemistry. B
|
April 14, 2006
Correlation between electronic properties and hydrodesulfurization activity of 4d-transition-metal sulfides
Raúl Oviedo-Roa, José-Manuel Martínez-Magadan, Francesc Illas
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
January 1, 2009
Critical size for O(2) dissociation by au nanoparticles
Alberto Roldán, Silvia González, Josep Manel Ricart, et al.
The Journal of Chemical Physics
|
July 2, 2009
Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides
Elizabeth Florez, Francesc Viñes, Jose A Rodriguez, et al.
Physical Review Letters
|
December 13, 2006
Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S
D Torres, P Carro, R C Salvarezza, et al.
Journal of Computational Chemistry
|
January 5, 2017
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP
Noèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, et al.
Physical Chemistry Chemical Physics : PCCP
|
January 6, 2021
Assigning XPS features in B,N-doped graphene: input from <i>ab initio</i> quantum chemical calculations
Ramon Costa, Ángel Morales-García, Marc Figueras, et al.
Page
of 30