Diana Yepes
Diana Yepes
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The reaction force constant: an indicator of the synchronicity in double proton transfer reactions
D Yepes, JS Murray, P Politzer, P Jaque
Physical Chemistry Chemical Physics 14 (31), 11125-11134, 2012
542012
The reaction force constant as an indicator of synchronicity/nonsynchronicity in [4+ 2] cycloaddition processes
D Yepes, O Donoso-Tauda, P Pérez, JS Murray, P Politzer, P Jaque
Physical Chemistry Chemical Physics 15 (19), 7311-7320, 2013
512013
Complementarity of reaction force and electron localization function analyses of asynchronicity in bond formation in Diels–Alder reactions
D Yepes, JS Murray, P Pérez, LR Domingo, P Politzer, P Jaque
Physical Chemistry Chemical Physics 16 (14), 6726-6734, 2014
472014
Structures, energies and bonding in neutral and charged Li microclusters
D Yepes, SR Kirk, S Jenkins, A Restrepo
Journal of molecular modeling 18 (9), 4171-4189, 2012
342012
Deeper Insight into the Factors Controlling H2 Activation by Geminal Aminoborane‐Based Frustrated Lewis Pairs
D Yepes, P Jaque, I Fernández
Chemistry-A European Journal 22 (52), 18801-18809, 2016
312016
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers
D Yepes, JS Murray, JC Santos, A Toro-Labbé, P Politzer, P Jaque
Journal of molecular modeling 19 (7), 2689-2697, 2013
292013
Insights into some Diels–Alder cycloadditions via the electrostatic potential and the reaction force constant
JS Murray, D Yepes, P Jaque, P Politzer
Computational and Theoretical Chemistry 1053, 270-280, 2015
282015
Driving and retarding forces in a chemical reaction
P Politzer, JS Murray, D Yepes, P Jaque
Journal of molecular modeling 20 (8), 2351, 2014
272014
Scalable and Highly Diastereo-and Enantioselective Catalytic Diels–Alder Reaction of α, β-Unsaturated Methyl Esters
T Gatzenmeier, M Turberg, D Yepes, Y Xie, F Neese, G Bistoni, B List
Journal of the American Chemical Society 140 (40), 12671-12676, 2018
212018
Effect of Lewis acid bulkiness on the stereoselectivity of Diels-Alder reactions between acyclic dienes and α, β–enals
D Yepes, P Pérez, P Jaque, I Fernández
Organic Chemistry Frontiers, 2017
212017
Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal–Aqua Complexes (Ti–Cu) in Aqueous Solution
D Yepes, R Seidel, B Winter, J Blumberger, P Jaque
The Journal of Physical Chemistry B 118 (24), 6850-6863, 2014
212014
Effect of the exchange–correlation functional on the synchronicity/nonsynchronicity in bond formation in Diels–Alder reactions: a reaction force constant analysis
D Yepes, J Valenzuela, JI Martínez-Araya, P Pérez, P Jaque
Physical Chemistry Chemical Physics 21 (14), 7412-7428, 2019
182019
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs
P Pérez, D Yepes, P Jaque, E Chamorro, LR Domingo, RS Rojas, ...
Physical Chemistry Chemical Physics 17 (16), 10715-10725, 2015
182015
Unveiling the delicate balance of steric and dispersion interactions in organocatalysis using high-level computational methods
D Yepes, F Neese, B List, G Bistoni
Journal of the American Chemical Society 142 (7), 3613-3625, 2020
172020
Hydrogenation of Multiple Bonds by Geminal AminoBorane‐Based Frustrated Lewis Pairs
D Yepes, P Jaque, I Fernandez
Chemistry–A European Journal, 2018
172018
The Role of Co‐Activation and Ligand Functionalization in Neutral Methallyl Nickel (II) Catalysts for Ethylene Oligomerization and Polymerization
DE Ortega, D Cortés‐Arriagada, OS Trofymchuk, D Yepes, ...
Chemistry–A European Journal 23 (42), 10167-10176, 2017
82017
Scrutinizing the substituent effect on Mo-based electrocatalysts for molecular hydrogen release through axial–equatorial decomposition: a DFT study
D Yepes, P Jaque, JI Martínez-Araya
Physical Chemistry Chemical Physics 21 (30), 16601-16614, 2019
62019
Solvent effect on the degree of (a) synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis
D Yepes, JI Martínez-Araya, P Jaque
Journal of Molecular Modeling 24 (1), 33, 2018
52018
Why Low Valent Lead (II) Hydride Complex Would be a Better Catalyst for CO2 Activation Than Its 14 Group Analogs?
N Villegas-Escobar, DE Ortega, D Cortés-Arriagada, R Duran, D Yepes, ...
The Journal of Physical Chemistry C, 2017
52017
Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions
D Yepes, J Munarriz, D l’Anson, J Contreras-Garcia, P Jaque
The Journal of Physical Chemistry A 124 (10), 1959-1972, 2020
32020
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