Danny Perez
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Explore the profile of Danny Perez including associated specialties, affiliations and a list of published articles.
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Articles
38
Citations
129
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Recent Articles
1.
Summers T, Taylor M, Augustine L, Janssen J, Perez D, Batista E, et al.
JACS Au
. 2025 Feb;
5(2):631-641.
PMID: 40017747
The lanthanide elements are crucial components in numerous technologies, yet their industrial production through liquid-liquid extraction continues to be economically and environmentally costly due to the challenge of separating elements...
2.
Breaking the mold: Overcoming the time constraints of molecular dynamics on general-purpose hardware
Perez D, Thompson A, Moore S, Oppelstrup T, Sharapov I, Santos K, et al.
J Chem Phys
. 2025 Feb;
162(7).
PMID: 39968820
The evolution of molecular dynamics (MD) simulations has been intimately linked to that of computing hardware. For decades following the creation of MD, simulations have improved with computing power along...
3.
Burrill D, Liu C, Taylor M, Cawkwell M, Perez D, Batista E, et al.
J Chem Theory Comput
. 2025 Jan;
21(3):1089-1097.
PMID: 39876631
We present a hybrid semiempirical density functional tight-binding (DFTB) model with a machine learning neural network potential as a correction to the repulsive term. This hybrid model, termed machine learning...
4.
Bagchi S, Perez D
Nat Commun
. 2025 Jan;
16(1):912.
PMID: 39837884
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science....
5.
Augustine L, Wang Y, Adelman S, Batista E, Kozimor S, Perez D, et al.
ACS Sustain Chem Eng
. 2024 Nov;
12(45):16692-16699.
PMID: 39545104
Identifying improved and sustainable alternatives to "classic" separation techniques is an active research field due to its potential widespread impact in fundamental and applied chemistry. As basic purification methodologies, like...
6.
Yu Z, Batista E, Yang P, Perez D
J Chem Theory Comput
. 2024 Mar;
20(6):2570-2581.
PMID: 38470415
The determination of the solvation free energy of ions and molecules holds profound importance across a spectrum of applications spanning chemistry, biology, energy storage, and the environment. Molecular dynamics simulations...
7.
Hnatyshyn R, Zhao J, Perez D, Ahrens J, Maciejewski R
IEEE Trans Vis Comput Graph
. 2023 Nov;
30(1):727-737.
PMID: 37938968
Molecular Dynamics (MD) simulations are ubiquitous in cutting-edge physio-chemical research. They provide critical insights into how a physical system evolves over time given a model of interatomic interactions. Understanding a...
8.
Ngo V, Lin Y, Perez D
J Chem Theory Comput
. 2023 Oct;
19(20):7187-7198.
PMID: 37800673
It has become common to perform kinetic analysis using approximate Koopman operators that transform high-dimensional timeseries of observables into ranked dynamical modes. The key to the practical success of the...
9.
Taylor M, Burrill D, Janssen J, Batista E, Perez D, Yang P
Nat Commun
. 2023 Oct;
14(1):6176.
PMID: 37794005
No abstract available.
10.
Taylor M, Burrill D, Janssen J, Batista E, Perez D, Yang P
Nat Commun
. 2023 May;
14(1):2786.
PMID: 37188661
Rare-earth and actinide complexes are critical for a wealth of clean-energy applications. Three-dimensional (3D) structural generation and prediction for these organometallic systems remains a challenge, limiting opportunities for computational chemical...