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Alex M. Maldonado
Alex M. Maldonado
Postdoctoral Associate, University of Pittsburgh
Bestätigte E-Mail-Adresse bei pitt.edu
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Zitiert von
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Advances and challenges in modeling solvated reaction mechanisms for renewable fuels and chemicals
Y Basdogan, AM Maldonado, JA Keith
Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1446, 2020
57*2020
Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms
AM Maldonado, S Hagiwara, TH Choi, F Eckert, K Schwarz, ...
The Journal of Physical Chemistry A 125 (1), 154-164, 2021
252021
First-principles modeling of chemistry in mixed solvents: Where to go from here?
AM Maldonado, Y Basdogan, JT Berryman, SB Rempe, JA Keith
The Journal of Chemical Physics 152 (13), 2020
162020
Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
EA Eikey, AM Maldonado, CD Griego, GF von Rudorff, JA Keith
The Journal of Chemical Physics 156 (6), 064106, 2022
72022
Computationally guided searches for efficient catalysts through chemical/materials space: Progress and outlook
CD Griego, AM Maldonado, L Zhao, B Zulueta, BM Gentry, E Lipsman, ...
The Journal of Physical Chemistry C 125 (12), 6495-6507, 2021
52021
Modeling molecular ensembles with gradient-domain machine learning force fields
AM Maldonado, I Poltavsky, V Vassilev-Galindo, A Tkatchenko, JA Keith
Digital Discovery 2 (3), 871-880, 2023
42023
Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
EA Eikey, AM Maldonado, CD Griego, GF Von Rudorff, JA Keith
The Journal of Chemical Physics 156 (20), 204111, 2022
32022
From byte to bench to bedside: molecular dynamics simulations and drug discovery
M Ahmed, AM Maldonado, JD Durrant
BMC biology 21 (1), 299, 2023
22023
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