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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

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

Junwei He, Zhirong Liu
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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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
Journal: The Journal of Chemical Physics
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
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Journal Articles

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

Matthias Blaschke, Fabian Pauly
Journal: The Journal of Chemical Physics
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
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Journal Articles

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

Shinnosuke Kashiwa, Hiroshi Akera
Journal: The Journal of Chemical Physics
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<sub>±</sub> orbitals
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Journal Articles

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

Bingyu Cui, Maxim Sukharev, Abraham Nitzan
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

Topological aspects of system-bath Hamiltonians and a vector model for multisite systems coupled to local, correlated, or common baths

Nancy Makri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144107 (2023)
https://doi.org/10.1063/5.0147135
Published: April 2023
View article titled, Topological aspects of system-bath Hamiltonians and a vector model for multisite systems coupled to local, correlated, or common baths
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Journal Articles

A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86

Stefan Grimme, Marcel Müller, Andreas Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124111 (2023)
https://doi.org/10.1063/5.0137838
Published: March 2023
View article titled, A non-self-consistent tight-binding electronic structure potential in a polarized double-<em>ζ</em> basis set for all <em>spd</em>-block elements up to Z = 86
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Includes: Supplementary data
Journal Articles

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Christoph Bannwarth, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 074109 (2023)
https://doi.org/10.1063/5.0132776
Published: February 2023
View article titled, SQMBox: Interfacing a semiempirical integral library to modular <em>ab initio</em> electronic structure enables new semiempirical methods
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Includes: Supplementary data
Journal Articles

Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method

Thomas A. Niehaus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054103 (2023)
https://doi.org/10.1063/5.0136838
Published: February 2023
View article titled, Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
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Journal Articles

TBMaLT, a flexible toolkit for combining tight-binding and machine learning

A. McSloy, G. Fan, W. Sun, C. Hölzer, M. Friede, S. Ehlert, N.-E. Schütte, S. Grimme, T. Frauenheim, B. Aradi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034801 (2023)
https://doi.org/10.1063/5.0132892
Published: January 2023
View article titled, TBMaLT, a flexible toolkit for combining tight-binding and machine learning
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Includes: Supplementary data
Journal Articles

Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations

Robert Finn, Stefan Schulz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244705 (2022)
https://doi.org/10.1063/5.0132490
Published: December 2022
View article titled, Impact of random alloy fluctuations on the electronic and optical properties of (Al,Ga)N quantum wells: Insights from tight-binding calculations
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Journal Articles

A dynamical model for Brownian molecular motors driven by inelastic electron tunneling

Federico D. Ribetto, Sebastián E. Deghi, Hernán L. Calvo, Raúl A. Bustos-Marún
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164102 (2022)
https://doi.org/10.1063/5.0113504
Published: October 2022
View article titled, A dynamical model for Brownian molecular motors driven by inelastic electron tunneling
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Journal Articles

Two-exciton bound state quantum self-trapping in an extended star graph

Vincent Pouthier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 155101 (2022)
https://doi.org/10.1063/5.0087200
Published: April 2022
View article titled, Two-exciton bound state quantum self-trapping in an extended star graph
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Journal Articles

Band-like transport in “green” quantum dot films: The effect of composition and stoichiometry

Panagiotis Rodosthenous, E. S. Skibinsky-Gitlin, Salvador Rodríguez-Bolívar, Marco Califano, Francisco M. Gómez-Campos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104704 (2022)
https://doi.org/10.1063/5.0078375
Published: March 2022
View article titled, Band-like transport in “green” quantum dot films: The effect of composition and stoichiometry
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Includes: Supplementary data
Journal Articles

Coherent and incoherent contributions to molecular electron transport

Leopoldo Mejía, Ulrich Kleinekathöfer, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094302 (2022)
https://doi.org/10.1063/5.0079708
Published: March 2022
View article titled, Coherent and incoherent contributions to molecular electron transport
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Includes: Supplementary data
Journal Articles

Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers

Zahra Jamshidi, Narges Asadi-Aghbolaghi, Razieh Morad, Erfan Mahmoudi, Souloke Sen, Malik Maaza, Lucas Visscher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 074102 (2022)
https://doi.org/10.1063/5.0079258
Published: February 2022
View article titled, Comparing the nature of quantum plasmonic excitations for closely spaced silver and gold dimers
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Includes: Supplementary data
Journal Articles

Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon

D. Bissuel, T. Albaret, T. A. Niehaus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 064101 (2022)
https://doi.org/10.1063/5.0081159
Published: February 2022
View article titled, Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
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Includes: Supplementary data