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Jaque, Pablo
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1

Connection between nuclear and electronic Fukui functions b..:

Oller, Javier ; Jaque, Pablo
The Journal of Chemical Physics.  159 (2023)  12 - p. , 2023
Link: https://doi.org/10.1063/..
 
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2

Metal-free catalytic conversion of CO2into methanol: local ..:

Barrales-Martínez, César ; Durán, Rocío ; Jaque, Pablo
Inorganic Chemistry Frontiers.  10 (2023)  8 - p. 2344-2358 , 2023
Link: https://doi.org/10.1039/..
 
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3

New insights into H2activation by intramolecular frustrated..:

Barrales-Martínez, César ; Durán, Rocío ; Jaque, Pablo
Chemical Science.  14 (2023)  42 - p. 11798-11808 , 2023
Link: https://doi.org/10.1039/..
 
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4

Unconventional OFF–ON Response of a Mono(calix[4]arene)-Sub..:

Lorente, Alejandro ; Ochoa, Andres ; Rodriguez-Lavado, Julio...
ACS Omega.  8 (2022)  1 - p. 819-828 , 2022
Link: https://doi.org/10.1021/..
 
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5

A deeper analysis of the role of synchronicity on the Bell–..:

Barrales-Martínez, César ; Jaque, Pablo
Physical Chemistry Chemical Physics.  24 (2022)  24 - p. 14772-14779 , 2022
Link: https://doi.org/10.1039/..
 
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6

1,3-Dipolar Cycloadditions by a Unified Perspective Based o..:

Barrales-Martínez, César ; Martínez-Araya, Jorge I. ; Jaque, Pablo
The Journal of Physical Chemistry A.  125 (2021)  3 - p. 801-815 , 2021
Link: https://doi.org/10.1021/..
 
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7

Chemical and biological analysis of 4-acyloxy-3-nitrocoumar..:

Salgado, Francisco ; Moncada-Basualto, Mauricio ; Pozo-Martinez, Josue...
Arabian Journal of Chemistry.  14 (2021)  3 - p. 102975 , 2021
Link: https://doi.org/10.1016/..
 
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8

5-HT2 Receptor Subfamily and the Halogen Bond Promise:

Fierro, Angélica ; Matthies, Douglas J. ; Cassels, Bruce K...
Journal of Chemical Information and Modeling.  61 (2021)  10 - p. 5001-5012 , 2021
Link: https://doi.org/10.1021/..
 
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9

Automating the IRC‐Analysis withinEyringpy:

Quintal, Alan ; Dzib, Eugenia ; Ortíz‐Chi, Filiberto...
International Journal of Quantum Chemistry.  121 (2021)  16 - p. , 2021
Link: https://doi.org/10.1002/..
 
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10

Phosphine Evaluation on a New Series of Heteroleptic Copper..:

Henriquez, Marco A. ; Engl, Sebastian ; Jaque, Pablo...
European Journal of Inorganic Chemistry.  2021 (2021)  38 - p. 4020-4029 , 2021
Link: https://doi.org/10.1002/..
 
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11

Unveiling interactions between DNA and cytotoxic 2-arylpipe..:

Espinosa-Bustos, Christian ; Canales, Camila ; Ramírez, Galo..
Arabian Journal of Chemistry.  13 (2020)  1 - p. 2233-2244 , 2020
Link: https://doi.org/10.1016/..
 
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12

DFT benchmark study of the O–O bond dissociation energy in ..:

Carmona, Danilo J. ; Jaque, Pablo ; Vöhringer-Martinez, Esteban
Theoretical Chemistry Accounts.  139 (2020)  7 - p. , 2020
Link: https://doi.org/10.1007/..
 
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13

Real-Space Approach to the Reaction Force: Understanding th..:

Yepes, Diana ; Munarriz, Julen ; l'Anson, Daniel..
The Journal of Physical Chemistry A.  124 (2020)  10 - p. 1959-1972 , 2020
Link: https://doi.org/10.1021/..
 
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14

Elucidating sensing mechanisms of a pyrene excimer-based ca..:

Rodríguez-Lavado, Julio ; Lorente, Alejandro ; Flores, Erick...
RSC Advances.  10 (2020)  37 - p. 21963-21973 , 2020
Link: https://doi.org/10.1039/..
 
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15

Synthesis, in vitro evaluation and molecular docking of a n..:

Rodríguez-Lavado, Julio ; Gallardo-Garrido, Carlos ; Mallea, Michael...
European Journal of Medicinal Chemistry.  198 (2020)  - p. 112368 , 2020
Link: https://doi.org/10.1016/..
 
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