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Journal Articles
Federico Ravera, Leonardo Medrano Sandonas, Rafael Gutierrez, Mariagrazia Graziano, Gianaurelio Cuniberti
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 014702 (2025)
Published: July 2025
Journal Articles
Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 244115 (2025)
Published: June 2025
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The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1–103
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The Journal of Chemical Physics
J. Chem. Phys. 162, 214109 (2025)
Published: June 2025
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Supercarbon assembly inspired two-dimensional hourglass fermion
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The Journal of Chemical Physics
J. Chem. Phys. 162, 024301 (2025)
Published: January 2025
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Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study
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The Journal of Chemical Physics
J. Chem. Phys. 161, 214302 (2024)
Published: December 2024
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Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning
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The Journal of Chemical Physics
J. Chem. Phys. 161, 164702 (2024)
Published: October 2024
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dxtb—An efficient and fully differentiable framework for extended tight-binding
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The Journal of Chemical Physics
J. Chem. Phys. 161, 062501 (2024)
Published: August 2024
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Quantification of chirality based on electric toroidal monopole
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The Journal of Chemical Physics
J. Chem. Phys. 160, 184117 (2024)
Published: May 2024
Journal Articles
Journal Articles
Philipp Pracht, Stefan Grimme, Christoph Bannwarth, Fabian Bohle, Sebastian Ehlert, Gereon Feldmann, Johannes Gorges, Marcel Müller, Tim Neudecker, Christoph Plett, Sebastian Spicher, Pit Steinbach, Patryk A. Wesołowski, Felix Zeller
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The Journal of Chemical Physics
J. Chem. Phys. 160, 114110 (2024)
Published: March 2024
Includes: Supplementary data
Journal Articles
A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals
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The Journal of Chemical Physics
J. Chem. Phys. 160, 114106 (2024)
Published: March 2024
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Open-boundary cluster model with a parameter-free complex absorbing potential
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The Journal of Chemical Physics
J. Chem. Phys. 160, 034103 (2024)
Published: January 2024
Journal Articles
Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
Available to PurchaseGrégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 094106 (2023)
Published: September 2023
Journal Articles
Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 064801 (2023)
Published: August 2023
Includes: Supplementary data
Journal Articles
Dirac cones in bipartite square–octagon lattice: A theoretical approach
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 044713 (2023)
Published: July 2023
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 044702 (2023)
Published: July 2023
Includes: Supplementary data
Journal Articles
Spin-phonon coupling in a double-stranded model of DNA
Available to PurchaseMayra Peralta, Steven Feijoo, Solmar Varela, Rafael Gutierrez, Gianaurelio Cuniberti, Vladimiro Mujica, Ernesto Medina
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 024711 (2023)
Published: July 2023
Journal Articles
Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 024126 (2023)
Published: July 2023
Journal Articles
Spin-velocity locking in a helical chain of atomic p± orbitals
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 214705 (2023)
Published: June 2023
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 164112 (2023)
Published: April 2023
Includes: Supplementary data
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