| Tipo Producción |
Título |
Autor |
Año de Producción |
DOI |
Revista |
Fuente |
Cuartil de ScimagoJR o JCR* |
|
Artículo en revista científica
|
A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
|
Delesma F.
|
2018
|
10.1002/cphc.201701135
|
ChemPhysChem
|
|
Q1
|
|
Artículo en revista científica
|
A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water
|
Dezi C.
|
2018
|
10.1007/s00214-017-2172-1
|
Theoretical Chemistry Accounts
|
|
Q3
|
|
Artículo en revista científica
|
The melting limit in sodium clusters
|
Vásquez-Pérez J.
|
2018
|
10.1007/s00214-018-2210-7
|
Theoretical Chemistry Accounts
|
|
Q3
|
|
Artículo en revista científica
|
Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions
|
Gómez-Pérez J.
|
2018
|
10.1007/s00894-018-3759-8
|
Journal of Molecular Modeling
|
|
Q3
|
|
Artículo en revista científica
|
A Combined DFT and Experimental Investigation of Pt-Wrapped CoNi Nanoparticles for the Oxygen Reduction Reaction
|
Flores-Rojas E.
|
2018
|
10.1007/s12678-018-0474-2
|
Electrocatalysis
|
|
Q2
|
|
Artículo en revista científica
|
Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange
|
Delesma F.
|
2018
|
10.1021/acs.jctc.8b00436
|
Journal of Chemical Theory and Computation
|
|
Q1
|
|
Artículo en revista científica
|
Mixed second and third energy derivatives from auxiliary density perturbation theory<sup>†</sup>
|
Delgado-Venegas R.
|
2018
|
|
Molecular Physics
|
|
S/C***
|
|
Artículo en revista científica
|
NiPdPt trimetallic nanoparticles as efficient electrocatalysts towards the oxygen reduction reaction
|
Cruz-Martínez H.
|
2018
|
|
International Journal of Hydrogen Energy
|
|
S/C***
|
|
Book Chapter
|
Auxiliary density functional theory: From molecules to nanostructures
|
Calaminici P.
|
2017
|
10.1007/978-3-319-27282-5_16
|
Handbook of Computational Chemistry
|
|
|
|
Artículo en revista científica
|
A first-principles study of Ni<inf>n</inf>Pd<inf>n</inf>(n = 1 − 5) clusters
|
Cervantes-Flores A.
|
2017
|
10.1007/s00894-017-3327-7
|
Journal of Molecular Modeling
|
|
Q3
|
|
Artículo en revista científica
|
First-principles investigation of adsorption and dissociation of molecular oxygen on pure Pd, Ni-doped Pd and NiPd alloy clusters
|
Cruz-Martínez H.
|
2017
|
10.1016/j.ijhydene.2017.08.041
|
International Journal of Hydrogen Energy
|
|
Q1
|
|
Artículo en revista científica
|
Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCu<inf>x</inf><sup>+</sup>, VAg<inf>x</inf><sup>+</sup>, and VAu<inf>x</inf><sup>+</sup> Clusters (x = 3-14)
|
Blades W.
|
2017
|
10.1021/acs.jpca.7b01030
|
Journal of Physical Chemistry A
|
|
Q1
|
|
Artículo en revista científica
|
Static and dynamic polarizabilities of oligothiophenes
|
Pedroza-Montero J.
|
2016
|
10.1007/s00214-016-1984-8
|
Theoretical Chemistry Accounts
|
|
Q3
|
|
Artículo en revista científica
|
Molecular graphs of Mo<inf>2</inf><inf>n</inf>C<inf>n</inf>(n = 1–10) clusters
|
Cruz-Olvera D.
|
2016
|
10.1007/s00214-016-2003-9
|
Theoretical Chemistry Accounts
|
|
Q3
|
|
Book Chapter
|
On the Ground State Structures and Energy Properties of Co<inf>n</inf>Pd<inf>n</inf> (n=1-10) Clusters
|
Cruz-Martínez H.
|
2016
|
10.1016/bs.aiq.2015.05.005
|
Advances in Quantum Chemistry
|
|
No Aplica
|
|
Artículo en revista científica
|
Investigation of structures and energy properties of molybdenum carbide clusters: Insight from theory
|
Cruz-Olvera D.
|
2016
|
10.1016/j.comptc.2015.12.019
|
Computational and Theoretical Chemistry
|
|
Q2
|
|
Artículo en revista científica
|
Electrocatalysis of oxygen reduction on CoNi-decorated-Pt nanoparticles: A theoretical and experimental study
|
Flores-Rojas E.
|
2016
|
10.1016/j.ijhydene.2016.10.009
|
International Journal of Hydrogen Energy
|
|
Q1
|
|
Artículo en revista científica
|
Analytic second derivatives from auxiliary density perturbation theory
|
Delgado-Venegas R.
|
2016
|
10.1063/1.4971292
|
Journal of Chemical Physics
|
|
Q1
|
|
Artículo en revista científica
|
Assessment of BOMD simulations for the ground-state structure determination of transition metal clusters in the nanometer scale
|
Cruz-Martínez H.
|
2016
|
10.1080/00268976.2015.1125025
|
Molecular Physics
|
|
Q1
|
|
Artículo en revista científica
|
First principle investigation of (Bi<inf>2</inf>O<inf>3</inf>)<inf>n</inf>Clusters With n= 6 - 9
|
Geudtner G.
|
2016
|
10.1515/zpch-2015-0707
|
Zeitschrift fur Physikalische Chemie
|
|
Q3
|