J. M. García‐Lastra

Technical University of Denmark — Denmark

Engineering · Physical Sciences

41h-index7.1kcitations244works2.22yr avg
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Research Topics

Advancements in Battery Materials(56), Advanced Battery Materials and Technologies(53), Machine Learning in Materials Science(25), Inorganic Fluorides and Related Compounds(25), Advanced Chemical Physics Studies(24)

Publications244 total

Accelerated Percolation Path Identification in Twisted Bilayer Graphene
Journal of Chemical Theory and Computation·2026
The Interoperability Challenge in DFT Workflows Across Implementations
arXiv (Cornell University)·2025Open Access
A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25–100 Logical Qubits
Journal of Chemical Theory and Computation·2025· 3 cited
Mining Chemical Space with Generative Models for Battery Materials
Batteries & Supercaps·2025· 1 citedOpen Access
Mining Chemical Space with Generative Modelsfor Battery Materials
2025Open Access
Dataset exploring the atomic scale structure and ionic dynamics of polyanion sodium cathode materials
Scientific Data·2025· 1 citedOpen Access
Strain Engineering of Complex Oxide Membranes on Flexible Metallic Support
Advanced Physics Research·2025· 4 citedOpen Access
Dis-GEN: Disordered crystal structure generation
arXiv (Cornell University)·2025Open Access
Kinetic Langevin Diffusion for Crystalline Materials Generation
ArXiv.org·2025· 1 citedOpen Access
Mining Chemical Space with Generative Modelsfor Battery Materials
2025· 4 citedOpen Access
Structural and electronic properties of bulk Li<sub>2</sub>O<sub>2</sub>: first-principles simulations based on numerical atomic orbitals
Journal of Physics Condensed Matter·2025· 1 cited
Structural and electronic properties of bulk Li$_{2}$O$_{2}$: first-principles simulations based on numerical atomic orbitals
arXiv (Cornell University)·2024Open Access
Oxygen-powered sustainable FePO <sub>4</sub> preparation for sodium metal batteries with Li acetate recovery
Energy & Environmental Science·2024· 4 cited
Author response for "Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery"
2024
Oxygen-Powered Sustainable FePO4 Preparation Routines for Sodium Metal Batteries with Li Acetate Recovery
2024· 1 citedOpen Access
Internal Electric Fields and Structural Instabilities in Insulating Transition Metal Compounds: Influence on Optical Properties
ChemPhotoChem·2024· 1 citedOpen Access
Author response for "PerQueue: managing complex and dynamic workflows"
2024
Author response for "PerQueue: managing complex and dynamic workflows"
2024
Understanding Pressure Effects on Structural, Optical, and Magnetic Properties of CsMnF<sub>4</sub> and Other 3d<sup><i>n</i></sup> Compounds
Inorganic Chemistry·2024· 2 citedOpen Access
Advancing Reversible Magnesium−Sulfur Batteries with a Self-Standing Gel Polymer Electrolyte
ACS Applied Energy Materials·2024· 14 citedOpen Access
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Frequent Co-authors

Tejs Vegge(12), Kristian S. Thygesen(11), Federico Calle‐Vallejo(8), Ángel Rubio(8), José I. Martínez(7), J. A. Aramburu(6), Karsten W. Jacobsen(5), Ivano E. Castelli(5), Maximilian Fichtner(5), M. T. Barriuso(5), M. Moreno(5), Zhenyou Li(4), Piotr Jankowski(4), Zhirong Zhao‐Karger(4), Jens Jørgen Mortensen(3), Arghya Bhowmik(3), Dimas G. de Oteyza(3), Yutaka Wakayama(3), Pablo García‐Fernández(3), D. J. Mowbray(3)