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Journal Articles

Are nonequilibrium effects relevant for chiral molecule discrimination?

Federico Ravera, Leonardo Medrano Sandonas, Rafael Gutierrez, Mariagrazia Graziano, Gianaurelio Cuniberti

J. Chem. Phys. 163, 014702 (2025)

https://doi.org/10.1063/5.0273102

Published: July 2025

View article titled, Are nonequilibrium effects relevant for chiral molecule discrimination?

Journal Articles

Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule

J. H. Ojeda, Santanu K. Maiti, D. Laroze, Giuseppe Eramo, P. A. Orellana

J. Chem. Phys. 162, 244115 (2025)

https://doi.org/10.1063/5.0266771

Published: June 2025

View article titled, Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule

Journal Articles

The bond capacity electronegativity equilibration charge model (EEQ_BC) for the elements Z = 1–103

Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme

J. Chem. Phys. 162, 214109 (2025)

https://doi.org/10.1063/5.0268978

Published: June 2025

View article titled, The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1–103

Journal Articles

Supercarbon assembly inspired two-dimensional hourglass fermion

Mo Xiong, Tao Yang

J. Chem. Phys. 162, 024301 (2025)

https://doi.org/10.1063/5.0242012

Published: January 2025

View article titled, Supercarbon assembly inspired two-dimensional hourglass fermion

Journal Articles

Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study

Kazem Zhour, Andreas Heuer, Diddo Diddens

J. Chem. Phys. 161, 214302 (2024)

https://doi.org/10.1063/5.0235262

Published: December 2024

View article titled, Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study

Journal Articles

Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning

Yang Huang, Shih-Han Wang, Luke E. K. Achenie, Kamal Choudhary, Hongliang Xin

J. Chem. Phys. 161, 164702 (2024)

https://doi.org/10.1063/5.0232141

Published: October 2024

View article titled, Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning

Journal Articles

dxtb—An efficient and fully differentiable framework for extended tight-binding

Marvin Friede, Christian Hölzer, Sebastian Ehlert, Stefan Grimme

J. Chem. Phys. 161, 062501 (2024)

https://doi.org/10.1063/5.0216715

Published: August 2024

View article titled, dxtb—An efficient and fully differentiable framework for extended tight-binding

Journal Articles

Quantification of chirality based on electric toroidal monopole

A. Inda, R. Oiwa, S. Hayami, H. M. Yamamoto, H. Kusunose

J. Chem. Phys. 160, 184117 (2024)

https://doi.org/10.1063/5.0204254

Published: May 2024

View article titled, Quantification of chirality based on electric toroidal monopole

Journal Articles

Temperature-transferable tight-binding model using a hybrid-orbital basis

Martin Schwade, Maximilian J. Schilcher, Christian Reverón Baecker, Manuel Grumet, David A. Egger

J. Chem. Phys. 160, 134102 (2024)

https://doi.org/10.1063/5.0197986

Published: April 2024

View article titled, Temperature-transferable tight-binding model using a hybrid-orbital basis

Journal Articles

CREST—A program for the exploration of low-energy molecular chemical space

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

J. Chem. Phys. 160, 114110 (2024)

https://doi.org/10.1063/5.0197592

Published: March 2024

View article titled, CREST—A program for the exploration of low-energy molecular chemical space

Includes: Supplementary data

Journal Articles

A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

Z. Hens, C. D. Delerue

J. Chem. Phys. 160, 114106 (2024)

https://doi.org/10.1063/5.0192031

Published: March 2024

View article titled, A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

Journal Articles

Open-boundary cluster model with a parameter-free complex absorbing potential

Kosuke Imamura, Tomokazu Yasuike, Hirofumi Sato

J. Chem. Phys. 160, 034103 (2024)

https://doi.org/10.1063/5.0184571

Published: January 2024

View article titled, Open-boundary cluster model with a parameter-free complex absorbing potential

Journal Articles

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Grégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger

J. Chem. Phys. 159, 094106 (2023)

https://doi.org/10.1063/5.0153075

Published: September 2023

View article titled, Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Journal Articles

Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level

Philipp Pracht, John W. R. Morgan, David J. Wales

J. Chem. Phys. 159, 064801 (2023)

https://doi.org/10.1063/5.0159367

Published: August 2023

View article titled, Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level

Includes: Supplementary data

Journal Articles

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Junwei He, Zhirong Liu

J. Chem. Phys. 159, 044713 (2023)

https://doi.org/10.1063/5.0160658

Published: July 2023

View article titled, Dirac cones in bipartite square–octagon lattice: A theoretical approach

Includes: Supplementary data

Journal Articles

Sequence-controlled chiral induced spin selectivity effect in ds-DNA

Neeraj Bangruwa, Suryansh, Mayra Peralta, Rafael Gutierrez, Gianaurelio Cuniberti, Debabrata Mishra

J. Chem. Phys. 159, 044702 (2023)

https://doi.org/10.1063/5.0157931

Published: July 2023

View article titled, Sequence-controlled chiral induced spin selectivity effect in ds-DNA

Includes: Supplementary data

Journal Articles

Spin-phonon coupling in a double-stranded model of DNA

Mayra Peralta, Steven Feijoo, Solmar Varela, Rafael Gutierrez, Gianaurelio Cuniberti, Vladimiro Mujica, Ernesto Medina

J. Chem. Phys. 159, 024711 (2023)

https://doi.org/10.1063/5.0156347

Published: July 2023

View article titled, Spin-phonon coupling in a double-stranded model of DNA

Journal Articles

Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach

Matthias Blaschke, Fabian Pauly

J. Chem. Phys. 159, 024126 (2023)

https://doi.org/10.1063/5.0155012

Published: July 2023

View article titled, Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach

Journal Articles

Spin-velocity locking in a helical chain of atomic p_± orbitals

Shinnosuke Kashiwa, Hiroshi Akera

J. Chem. Phys. 158, 214705 (2023)

https://doi.org/10.1063/5.0152103

Published: June 2023

View article titled, Spin-velocity locking in a helical chain of atomic p± orbitals

Journal Articles

Short-time particle motion in one and two-dimensional lattices with site disorder

Bingyu Cui, Maxim Sukharev, Abraham Nitzan

J. Chem. Phys. 158, 164112 (2023)

https://doi.org/10.1063/5.0147359

Published: April 2023

View article titled, Short-time particle motion in one and two-dimensional lattices with site disorder

Includes: Supplementary data

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Are nonequilibrium effects relevant for chiral molecule discrimination?

Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule

The bond capacity electronegativity equilibration charge model (EEQ_BC) for the elements Z = 1–103

Supercarbon assembly inspired two-dimensional hourglass fermion

Insights into polymer electrolyte stability and reaction pathways: A first-principle calculations study

Origin of unique electronic structures of single-atom alloys unraveled by interpretable deep learning

dxtb—An efficient and fully differentiable framework for extended tight-binding

Quantification of chirality based on electric toroidal monopole

Temperature-transferable tight-binding model using a hybrid-orbital basis

CREST—A program for the exploration of low-energy molecular chemical space

A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

Open-boundary cluster model with a parameter-free complex absorbing potential

Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level

Dirac cones in bipartite square–octagon lattice: A theoretical approach

Sequence-controlled chiral induced spin selectivity effect in ds-DNA

Spin-phonon coupling in a double-stranded model of DNA

Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach

Spin-velocity locking in a helical chain of atomic p_± orbitals

Short-time particle motion in one and two-dimensional lattices with site disorder

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