| 1 |
1,3-Dipolar Cycloadditions by a Unified Perspective Based on Conceptual and Thermodynamics Models of Chemical Reactivity
Barrales-Martinez C, Martinez-Araya JI, Jaque P
Journal of Physical Chemistry A, 125(3), 801, 2021 |
| 2 |
Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions
Yepes D, Munarriz J, I'Anson D, Contreras-Garcia J, Jaque P
Journal of Physical Chemistry A, 124(10), 1959, 2020 |
| 3 |
Initiation stage of alkene metathesis: Insights from natural bond orbital and charge decomposition analyses
Paredes-Gil K, Jaque P
Chemical Physics Letters, 618, 174, 2015 |
| 4 |
Stability analysis of lithio-silicon Si10Li8 clusters: Planar bicyclic ring vs. three-dimensional structures
Donoso-Tauda O, Yepes D, Jaque P, Santos JC
Chemical Physics Letters, 604, 72, 2014 |
| 5 |
Traditional and Ion-Pair Halogen-Bonded Complexes Between Chlorine and Bromine Derivatives and a Nitrogen-Heterocyclic Carbene
Donoso-Tauda O, Jaque P, Elguero J, Alkorta I
Journal of Physical Chemistry A, 118(40), 9552, 2014 |
| 6 |
Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal-Aqua Complexes (Ti-Cu) in Aqueous Solution
Yepes D, Seidel R, Winter B, Blumberger J, Jaque P
Journal of Physical Chemistry B, 118(24), 6850, 2014 |
| 7 |
Oxidation Potential of Thiophene Oligomers: Theoretical and Experimental Approach
Camarada MB, Jaque P, Diaz FR, del Valle MA
Journal of Polymer Science Part B: Polymer Physics, 49(24), 1723, 2011 |
| 8 |
Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives
Correa JV, Jaque P, Olah J, Toro-Labbe A, Geerlings P
Chemical Physics Letters, 470(4-6), 180, 2009 |
| 9 |
Theoretical Study of the Regioselectivity of [2+2] Photocycloaddition Reactions of Acrolein with Olefins
Jaque P, Toro-Labbe A, Geerlings P, De Proft F
Journal of Physical Chemistry A, 113(1), 332, 2009 |
| 10 |
Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction
Jaque P, Toro-Labbe A, Politzer P, Geerlings P
Chemical Physics Letters, 456(4-6), 135, 2008 |
