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Alex M. Maldonado
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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
63*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
342021
From byte to bench to bedside: molecular dynamics simulations and drug discovery
M Ahmed, AM Maldonado, JD Durrant
BMC biology 21 (1), 299, 2023
212023
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
202020
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
112023
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
112022
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
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
72021
MolModa: accessible and secure molecular docking in a web browser
Y Kochnev, M Ahmed, AM Maldonado, JD Durrant
Nucleic Acids Research, gkae406, 2024
22024
Solvation Effects in First-principles Calculations for Catalysis
AM Maldonado, JA Keith, K Schwarz, R Sundararaman
2024
Solvation Procedures Assessment of Borohydride Reduction of Carbon Dioxide
AM Maldonado, S Hagiwara, TH Choi, F Eckert, K Schwarz, ...
(No Title), 2020
2020
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
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