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Journal Articles

Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films

Open Access
Francesco Porcelli, Francesco Filippone, Emanuela Colasante, Giuseppe Mattioli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244101 (2025)
https://doi.org/10.1063/5.0272583
Published: June 2025
View articletitled, Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films
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Journal Articles

Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking

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Argha Chakraborty, Rumela Adhikary, Sangeeta Das, Avisek Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194712 (2025)
https://doi.org/10.1063/5.0261115
Published: May 2025
View articletitled, Understanding pathway complexity in assembly mechanisms of hydrophobic peptides in water: Insights from atomistic simulations via event tracking
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Journal Articles

Optical spectra of complex aggregates and crystals: Vibronic band structure and Davydov splitting

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Davide Giavazzi, Robert Schwarzl, Anna Painelli, Frank C. Spano
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174113 (2025)
https://doi.org/10.1063/5.0263317
Published: May 2025
View articletitled, Optical spectra of complex aggregates and crystals: Vibronic band structure and Davydov splitting
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Journal Articles

Response properties from frozen-density embedding approximate second-order coupled-cluster theory

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Niklas Niemeyer, Johannes Neugebauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174110 (2025)
https://doi.org/10.1063/5.0260850
Published: May 2025
View articletitled, Response properties from frozen-density embedding approximate second-order coupled-cluster theory
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Journal Articles

Nonmonotonic concentration dependence of the self-diffusion coefficient of surfactants in wormlike micellar solutions

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Yusuke Koide, Takato Ishida, Takashi Uneyama, Yuichi Masubuchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174902 (2025)
https://doi.org/10.1063/5.0266470
Published: May 2025
View articletitled, Nonmonotonic concentration dependence of the self-diffusion coefficient of surfactants in wormlike micellar solutions
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Journal Articles

Distinguishing packing configurations of molecular dimers using excited-state absorption peaks in two-dimensional electronic spectra

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Matthew S. Barclay, Paul D. Cunningham, Gissela Pascual, Simon K. Roy, Lance K. Patten, Kimihiro Susumu, Veronica R. Policht, Divita Mathur, Adam Meares, Jeunghoon Lee, Bernard Yurke, William B. Knowlton, Paul H. Davis, Ryan D. Pensack, Igor L. Medintz, Joseph S. Melinger, Daniel B. Turner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174303 (2025)
https://doi.org/10.1063/5.0258934
Published: May 2025
View articletitled, Distinguishing packing configurations of molecular dimers using excited-state absorption peaks in two-dimensional electronic spectra
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Journal Articles

Modeling entanglement dynamics of molecules interacting with entangled photons through Lindblad master equation approach

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Sajal Kumar Giri, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114106 (2025)
https://doi.org/10.1063/5.0254272
Published: March 2025
View articletitled, Modeling entanglement dynamics of molecules interacting with entangled photons through Lindblad master equation approach
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Journal Articles

Accuracy of approximate methods for the calculation of fluorescence-type linear spectra with a complex system–bath coupling

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J. A. Nöthling, Tomáš Mančal, T. P. J. Krüger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024102 (2025)
https://doi.org/10.1063/5.0242756
Published: January 2025
View articletitled, Accuracy of approximate methods for the calculation of fluorescence-type linear spectra with a complex system–bath coupling
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Journal Articles

Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons

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Siwei Wang, Jia-Liang Huang, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234113 (2024)
https://doi.org/10.1063/5.0235250
Published: December 2024
View articletitled, Theory of molecular emission power spectra. III. Non-Hermitian interactions in multichromophoric systems coupled with polaritons
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Journal Articles

Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation

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J. D. Torrenegra-Rico, A. Arango-Restrepo, J. M. Rubí
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224101 (2024)
https://doi.org/10.1063/5.0236588
Published: December 2024
View articletitled, Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation
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Journal Articles

Chemically reactive and aging macromolecular mixtures. II. Phase separation and coarsening

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Ruoyao Zhang, Sheng Mao, Mikko P. Haataja
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184903 (2024)
https://doi.org/10.1063/5.0196794
Published: November 2024
View articletitled, Chemically reactive and aging macromolecular mixtures. II. Phase separation and coarsening
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Journal Articles

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime

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Richard Einsele, Luca Nils Philipp, Roland Mitrić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154106 (2024)
https://doi.org/10.1063/5.0231191
Published: October 2024
View articletitled, FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime
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Journal Articles

Impact of non-reciprocal interactions on colloidal self-assembly with tunable anisotropy

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Salman Fariz Navas, Sabine H. L. Klapp
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054908 (2024)
https://doi.org/10.1063/5.0214730
Published: August 2024
View articletitled, Impact of non-reciprocal interactions on colloidal self-assembly with tunable anisotropy
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Journal Articles

Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes

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Paul Niyonkuru, Roland A. Bennett, Michael J. Zachman, Jeramy D. Zimmerman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244304 (2024)
https://doi.org/10.1063/5.0201560
Published: June 2024
View articletitled, Effect of molecular permanent dipole moment on guest aggregation and exciton quenching in phosphorescent organic light emitting diodes
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Journal Articles

Formation dynamics of branching structure in the slippery DLCA model

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Koichi Hirata, Takeaki Araki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234901 (2024)
https://doi.org/10.1063/5.0197122
Published: June 2024
View articletitled, Formation dynamics of branching structure in the slippery DLCA model
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Includes: Supplementary data
Journal Articles

Theoretical investigation of distal charge separation in a perylenediimide trimer

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Ke Wang, Yihe Xu, Xiaoyu Xie, Haibo Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164303 (2024)
https://doi.org/10.1063/5.0205671
Published: April 2024
View articletitled, Theoretical investigation of distal charge separation in a perylenediimide trimer
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Includes: Supplementary data
Journal Articles

Theoretical model of femtosecond coherence spectroscopy of vibronic excitons in molecular aggregates

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Alexander J. Rode, Paul C. Arpin, Daniel B. Turner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164101 (2024)
https://doi.org/10.1063/5.0200570
Published: April 2024
View articletitled, Theoretical model of femtosecond coherence spectroscopy of vibronic excitons in molecular aggregates
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Journal Articles

Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission

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Xiao Hu, Dongdong Wang, Yanmei Wang, Ye Wang, Song Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154302 (2024)
https://doi.org/10.1063/5.0200622
Published: April 2024
View articletitled, Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission
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Includes: Supplementary data
Journal Articles

Alignment of fibrous J-aggregates and the resulting macroscopic optical anisotropy observed in static solution

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Mio Harada, Tomoyuki Yatsuhashi, Kenji Sakota
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 134901 (2024)
https://doi.org/10.1063/5.0199220
Published: April 2024
View articletitled, Alignment of fibrous J-aggregates and the resulting macroscopic optical anisotropy observed in static solution
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Includes: Supplementary data
Journal Articles

Orientational effects in the polarized absorption spectra of molecular aggregates

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S. S. Moritaka, V. S. Lebedev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074901 (2024)
https://doi.org/10.1063/5.0188128
Published: February 2024
View articletitled, Orientational effects in the polarized absorption spectra of molecular aggregates
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