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Mera-Adasme, Raúl
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1

Bartender: Martini 3 Bonded Terms via Quantum Mechanics-Bas..:

Pereira, Gilberto P. ; Alessandri, Riccardo ; Domínguez, Moisés...
Journal of Chemical Theory and Computation.  20 (2024)  13 - p. 5763-5773 , 2024
Link: https://doi.org/10.1021/..
 
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2

Glyphosate mimics 17β-estradiol effects promoting estrogen ..:

Muñoz, Juan P. ; Araya-Osorio, Rocío ; Mera-Adasme, Raúl.
Chemosphere.  313 (2023)  - p. 137201 , 2023
Link: https://doi.org/10.1016/..
 
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3

Synthesis and study of the trypanocidal activity of catecho..:

Pozo-Martínez, Josué ; Salgado, Francisco ; Liempi, Ana...
Arabian Journal of Chemistry.  15 (2022)  3 - p. 103641 , 2022
Link: https://doi.org/10.1016/..
 
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4

Mapping the solute–solvent interactions for the interpretat..:

Mera-Adasme, Raúl ; Moraga, Daniela ; Medina, Rodrigo.
Journal of Molecular Liquids.  359 (2022)  - p. 119302 , 2022
Link: https://doi.org/10.1016/..
 
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5

Hybrid QM/MM Simulations Confirm Zn(II) Coordination Sphere..:

Peralta, Francisco Andrés ; Huidobro-Toro, J. Pablo ; Mera-Adasme, Raúl
International Journal of Molecular Sciences.  22 (2021)  14 - p. 7288 , 2021
Link: https://doi.org/10.3390/..
 
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6

On the physical-chemical nature of solvent polarizability a..:

Mera-Adasme, Raúl ; Rezende, Marcos Caroli ; Domínguez, Moisés
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.  229 (2020)  - p. 118008 , 2020
Link: https://doi.org/10.1016/..
 
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7

A consistent model for the key complex in chronic beryllium..:

Berger, Raphael J.F. ; Håkansson, Pär ; Mera-Adasme, Raúl
Zeitschrift für Naturforschung B.  75 (2020)  5 - p. 413-419 , 2020
Link: https://doi.org/10.1515/..
 
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8

Insights into the halochromism of a bithiophene π* probe:

Domínguez, Moisés ; Mera-Adasme, Raúl ; Rezende, Marcos Caroli
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.  222 (2019)  - p. 117264 , 2019
Link: https://doi.org/10.1016/..
 
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9

An Allosteric Pathway in Copper, Zinc Superoxide Dismutase ..:

Souza, Paulo C. T. ; Thallmair, Sebastian ; Marrink, Siewert J..
The Journal of Physical Chemistry Letters.  10 (2019)  24 - p. 7740-7744 , 2019
Link: https://doi.org/10.1021/..
 
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10

A benchmark for the size of the QM system required for accu..:

Mera-Adasme, Raúl ; Domínguez, Moisés ; Denis-Alpizar, Otoniel
Journal of Molecular Modeling.  25 (2019)  6 - p. , 2019
Link: https://doi.org/10.1007/..
 
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11

A comparison of computational methodologies for the structu..:

Savasci, Gökcen ; Borges-Martínez, Merlys ; Berger, Raphael J. F...
Journal of Molecular Modeling.  25 (2019)  9 - p. , 2019
Link: https://doi.org/10.1007/..
 
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12

A computationally-derived model for the solvatochromism ofp..:

Mera-Adasme, Raúl ; Domínguez, Moisés
Physical Chemistry Chemical Physics.  20 (2018)  26 - p. 18127-18132 , 2018
Link: https://doi.org/10.1039/..
 
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13

Nuclear Magnetic Shieldings of Stacked Aromatic and Antiaro..:

Sundholm, Dage ; Rauhalahti, Markus ; Özcan, Nergiz...
Journal of Chemical Theory and Computation.  13 (2017)  5 - p. 1952-1962 , 2017
Link: https://doi.org/10.1021/..
 
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14

Insights on the Reactivity of Terminal Phosphanido Metal Co..:

Álvarez, Daniel ; Mera-Adasme, Raúl ; Riera, Lucía...
Inorganic Chemistry.  56 (2017)  11 - p. 6652-6661 , 2017
Link: https://doi.org/10.1021/..
 
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15

Electronic and optical properties of metalloporphyrins of z..:

Mendizabal, Fernando ; Mera-Adasme, Raúl ; Xu, Wen-Hua.
RSC Advances.  7 (2017)  68 - p. 42677-42684 , 2017
Link: https://doi.org/10.1039/..
 
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