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Vöhringer-Martinez, Esteban
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1

Infrared spectroscopy reveals metal-independent carbonic an..:

Gomez, Aharon ; Tinzl, Matthias ; Stoffel, Gabriele...
Chemical Science.  15 (2024)  13 - p. 4960-4968 , 2024
Link: https://doi.org/10.1039/..
 
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2

Molecular Environment Modulates CO2 Liberation from Carboxy..:

Murillo-Lopez, Juliana A. ; Villegas-Escobar, Nery ; Vogt-Geisse, Stefan.
The Journal of Physical Chemistry B.  128 (2024)  22 - p. 5327-5335 , 2024
Link: https://doi.org/10.1021/..
 
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3

Nonbonded Force Field Parameters from MBIS Partitioning of ..:

Macaya, Luis ; González, Duván ; Vöhringer-Martinez, Esteban
Journal of Chemical Information and Modeling.  64 (2024)  8 - p. 3269-3277 , 2024
Link: https://doi.org/10.1021/..
 
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4

Covalent Adduct Formation as a Strategy for Efficient CO2 F..:

Recabarren, Rodrigo ; Tinzl, Matthias ; Saez, David Adrian...
ACS Catalysis.  13 (2023)  9 - p. 6230-6241 , 2023
Link: https://doi.org/10.1021/..
 
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5

Conformational Dynamics of the Most Efficient Carboxylase C..:

Gomez, Aharon ; Erb, Tobias J. ; Grubmüller, Helmut.
Journal of Chemical Information and Modeling.  63 (2023)  24 - p. 7807-7815 , 2023
Link: https://doi.org/10.1021/..
 
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6

Carbon Dioxide Fixation in RuBisCO Is Protonation-State-Dep..:

Douglas-Gallardo, Oscar A. ; Murillo-López, Juliana A. ; Oller, Javier..
ACS Catalysis.  12 (2022)  15 - p. 9418-9429 , 2022
Link: https://doi.org/10.1021/..
 
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7

Constrained iterative Hirshfeld charges: A variational appr..:

Pujal, Leila ; van Zyl, Maximilian ; Vöhringer-Martinez, Esteban...
The Journal of Chemical Physics.  156 (2022)  19 - p. , 2022
Link: https://doi.org/10.1063/..
 
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8

Intersubunit Coupling Enables Fast CO2-Fixation by Reductiv..:

DeMirci, Hasan ; Rao, Yashas ; Stoffel, Gabriele M....
ACS Central Science.  8 (2022)  8 - p. 1091-1101 , 2022
Link: https://doi.org/10.1021/..
 
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9

Ene-adducts from 1,4-dihydropyridines and α,β-unsaturated n..:

Saez, David Adrian ; Vogt-Geisse, Stefan ; Vöhringer-Martinez, Esteban
Organic & Biomolecular Chemistry.  20 (2022)  44 - p. 8662-8671 , 2022
Link: https://doi.org/10.1039/..
 
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10

Nonbonded Force Field Parameters from Minimal Basis Iterati..:

González, Duván ; Macaya, Luis ; Castillo-Orellana, Carlos...
Journal of Chemical Information and Modeling.  62 (2022)  17 - p. 4162-4174 , 2022
Link: https://doi.org/10.1021/..
 
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11

Molecular Environment-Specific Atomic Charges Improve Bindi..:

González, Duván ; Macaya, Luis ; Vöhringer-Martinez, Esteban
Journal of Chemical Information and Modeling.  61 (2021)  9 - p. 4462-4474 , 2021
Link: https://doi.org/10.1021/..
 
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12

Long-range structural defects by pathogenic mutations in mo..:

Horikoshi, Naoki ; Hwang, Sunhee ; Gati, Cornelius...
Proceedings of the National Academy of Sciences.  118 (2021)  4 - p. , 2021
Link: https://doi.org/10.1073/..
 
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13

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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14

High level ab initio binding energy distribution of molecul..:

Bovolenta, Giulia ; Bovino, Stefano ; Vöhringer-Martinez, Esteban...
Molecular Astrophysics.  21 (2020)  - p. 100095 , 2020
Link: https://doi.org/10.1016/..
 
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15

Atom-Condensed Fukui Function in Condensed Phases and Biolo..:

Oller, Javier ; Saez, David Adrian ; Vöhringer-Martinez, Esteban
The Journal of Physical Chemistry A.  124 (2020)  5 - p. 849-857 , 2020
Link: https://doi.org/10.1021/..
 
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