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Journal Articles

Orientation transitions and chiral assemblies of para-terphenyl molecules on Cd(0001)

Zuo Li, Xiaotian Yang, Hao Wang, Gang Yao, Minlong Tao, Kai Sun, Junzhong Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214705 (2024)
https://doi.org/10.1063/5.0211322
Published: June 2024
View article titled, Orientation transitions and chiral assemblies of <em>para</em>-terphenyl molecules on Cd(0001)
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Journal Articles

Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration

Biman Medhi, Upasana Nath, Manabendra Sarma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154308 (2024)
https://doi.org/10.1063/5.0203307
Published: April 2024
View article titled, Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration
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Includes: Supplementary data
Journal Articles

Molecular hypergraph neural networks

Editor’s Pick
Junwu Chen, Philippe Schwaller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144307 (2024)
https://doi.org/10.1063/5.0193557
Published: April 2024
View article titled, Molecular hypergraph neural networks
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Journal Articles

Computational investigation of structural, electronic, and spectroscopic properties of Ni and Zn metalloporphyrins with varying anchoring groups

Beenish Bashir, Maha M. Alotaibi, Andre Z. Clayborne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134305 (2024)
https://doi.org/10.1063/5.0191858
Published: April 2024
View article titled, Computational investigation of structural, electronic, and spectroscopic properties of Ni and Zn metalloporphyrins with varying anchoring groups
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Includes: Supplementary data
Journal Articles

Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential

Editor’s Pick
J. T. Kohn, N. Gildemeister, S. Grimme, D. Fazzi, A. Hansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144106 (2023)
https://doi.org/10.1063/5.0167484
Published: October 2023
View article titled, Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential
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Includes: Supplementary data
Journal Articles

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction

Renai Chen, Mohammadhasan Dinpajooh, Abraham Nitzan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 134110 (2023)
https://doi.org/10.1063/5.0168117
Published: October 2023
View article titled, Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
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Includes: Supplementary data
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

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Vyshnavi Vennelakanti, Michael G. Taylor, Aditya Nandy, Chenru Duan, Heather J. Kulik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024120 (2023)
https://doi.org/10.1063/5.0157187
Published: July 2023
View article titled, Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes
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Includes: Supplementary data
Journal Articles

Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors

Andriy Zhugayevych, Kun-Han Lin, Denis Andrienko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024107 (2023)
https://doi.org/10.1063/5.0155488
Published: July 2023
View article titled, Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors
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Includes: Supplementary data
Journal Articles

CISS effect: Magnetocurrent–voltage characteristics with Coulomb interactions. II

K. H. Huisman, J. B. M. Y. Heinisch, J. M. Thijssen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174108 (2023)
https://doi.org/10.1063/5.0148748
Published: May 2023
View article titled, CISS effect: Magnetocurrent–voltage characteristics with Coulomb interactions. II
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Journal Articles

Theoretical insight on the charge transport properties: The formation of “head-to-tail” and “head-to-head” stacking of asymmetric aryl anthracene derivatives

Xiao-Qi Sun, Gui-Ya Qin, Hui-Yuan Li, Heng-Yu Jin, Rui Wang, Hui Li, Ai-Min Ren, Jing-Fu Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 174301 (2023)
https://doi.org/10.1063/5.0139904
Published: May 2023
View article titled, Theoretical insight on the charge transport properties: The formation of “head-to-tail” and “head-to-head” stacking of asymmetric aryl anthracene derivatives
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Includes: Supplementary data
Journal Articles

Transmission-based charge modulation microscopy on conjugated polymer blend field-effect transistors

Featured
Yansheng Zhang, Malgorzata Nguyen, Christoph Schnedermann, Scott T. Keene, Ian Jacobs, Akshay Rao, Henning Sirringhaus
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034201 (2023)
https://doi.org/10.1063/5.0132426
Published: January 2023
View article titled, Transmission-based charge modulation microscopy on conjugated polymer blend field-effect transistors
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Journal Articles

Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes

Gen Li, Bing-Zhong Hu, Wen-Hao Mao, Nuo Yang, Jing-Tao Lü
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174303 (2022)
https://doi.org/10.1063/5.0118952
Published: November 2022
View article titled, Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes
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Journal Articles

Electronic transport properties of a single biphenyl molecule anchored on Au(111)with sulfur, selenium, and tellurium atoms

G. R. Berdiyorov, H. Hamoudi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174701 (2022)
https://doi.org/10.1063/5.0076759
Published: May 2022
View article titled, Electronic transport properties of a single biphenyl molecule anchored on Au(111)with sulfur, selenium, and tellurium atoms
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Journal Articles

Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells

Brianna L. Greenstein, Danielle C. Hiener, Geoffrey R. Hutchison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 174107 (2022)
https://doi.org/10.1063/5.0087299
Published: May 2022
View article titled, Computational evolution of high-performing unfused non-fullerene acceptors for organic solar cells
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Includes: Supplementary data
Journal Articles

Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II

Orestis George Ziogos, Jochen Blumberger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244110 (2021)
https://doi.org/10.1063/5.0076555
Published: December 2021
View article titled, Ultrafast estimation of electronic couplings for electron transfer between pi-conjugated organic molecules. II
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Includes: Supplementary data
Journal Articles

Extending the source–sink potential method to include electron–nucleus coupling

Alexandre Giguère, Matthias Ernzerhof
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014110 (2021)
https://doi.org/10.1063/5.0056336
Published: July 2021
View article titled, Extending the source–sink potential method to include electron–nucleus coupling
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Journal Articles

Characterization of the ultrafast spectral diffusion and vibronic coherence of TIPS-pentacene using 2D electronic spectroscopy

Duc Viet Le, Jessica M. de la Perrelle, Thanh Nhut Do, Xuan Leng, Patrick C. Tapping, Gregory D. Scholes, Tak W. Kee, Howe-Siang Tan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 014302 (2021)
https://doi.org/10.1063/5.0055528
Published: July 2021
View article titled, Characterization of the ultrafast spectral diffusion and vibronic coherence of TIPS-pentacene using 2D electronic spectroscopy
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Includes: Supplementary data
Journal Articles

First-passage time theory of activated rate chemical processes in electronic molecular junctions

Riley J. Preston, Maxim F. Gelin, Daniel S. Kosov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 114108 (2021)
https://doi.org/10.1063/5.0045652
Published: March 2021
View article titled, First-passage time theory of activated rate chemical processes in electronic molecular junctions
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Journal Articles

Spectroscopic near-infrared photodetectors enabled by strong light–matter coupling in (6,5) single-walled carbon nanotubes

Andreas Mischok, Jan Lüttgens, Felix Berger, Sabina Hillebrandt, Francisco Tenopala-Carmona, Seonil Kwon, Caroline Murawski, Bernhard Siegmund, Jana Zaumseil, Malte C. Gather
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 201104 (2020)
https://doi.org/10.1063/5.0031293
Published: November 2020
View article titled, Spectroscopic near-infrared photodetectors enabled by strong light–matter coupling in (6,5) single-walled carbon nanotubes
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Includes: Supplementary data