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Journal Articles

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

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Sanyam, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
https://doi.org/10.1063/5.0265890
Published: May 2025
View article titled, Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal Articles

Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems

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Jaehyeok Jin, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124114 (2025)
https://doi.org/10.1063/5.0254388
Published: March 2025
View article titled, Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems
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Journal Articles

Adaptive-precision potentials for large-scale atomistic simulations

Open Access
David Immel, Ralf Drautz, Godehard Sutmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114119 (2025)
https://doi.org/10.1063/5.0245877
Published: March 2025
View article titled, Adaptive-precision potentials for large-scale atomistic simulations
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Journal Articles

Incorporating multiscale methylation effects into nucleosome-resolution chromatin models for simulating mesoscale fibers

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Zilong Li, Stephanie Portillo-Ledesma, Moshe Janani, Tamar Schlick
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094107 (2025)
https://doi.org/10.1063/5.0242199
Published: March 2025
View article titled, Incorporating multiscale methylation effects into nucleosome-resolution chromatin models for simulating mesoscale fibers
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Journal Articles

Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning

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Jiexin Shi, Xiaohong Zhang, Venkata Rohit Punyapu, Rachel B. Getman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084106 (2025)
https://doi.org/10.1063/5.0248572
Published: February 2025
View article titled, Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning
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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 article titled, Self-organization of Janus particles: Impact of hydrodynamic interactions in substrate consumption for structure formation
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Journal Articles

Time-dependent quantum/continuum modeling of plasmon-enhanced electronic circular dichroism

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L. Biancorosso, P. D’Antoni, S. Corni, M. Stener, E. Coccia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214104 (2024)
https://doi.org/10.1063/5.0235531
Published: December 2024
View article titled, Time-dependent quantum/continuum modeling of plasmon-enhanced electronic circular dichroism
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Journal Articles

Analysis of mapping atomic models to coarse-grained resolution

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Katherine M. Kidder, W. G. Noid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134113 (2024)
https://doi.org/10.1063/5.0220989
Published: October 2024
View article titled, Analysis of mapping atomic models to coarse-grained resolution
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Journal Articles

One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons

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Ilia Sokolovskii, Dmitry Morozov, Gerrit Groenhof
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134106 (2024)
https://doi.org/10.1063/5.0227515
Published: October 2024
View article titled, One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons
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Journal Articles

Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems

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Giulia Dall’Osto, Mirko Vanzan, Stefano Corni, Margherita Marsili, Emanuele Coccia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124103 (2024)
https://doi.org/10.1063/5.0221179
Published: September 2024
View article titled, Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems
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Journal Articles

Dynamic density functional theory of polymers with salt in electric fields

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Rajeev Kumar, Qinyu Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104902 (2024)
https://doi.org/10.1063/5.0222997
Published: September 2024
View article titled, Dynamic density functional theory of polymers with salt in electric fields
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Journal Articles

A classical density functional theory for solvation across length scales

Open Access
Anna T. Bui, Stephen J. Cox
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104103 (2024)
https://doi.org/10.1063/5.0223750
Published: September 2024
View article titled, A classical density functional theory for solvation across length scales
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Journal Articles

PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics

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John P. Pederson, Jesse G. McDaniel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034103 (2024)
https://doi.org/10.1063/5.0219851
Published: July 2024
View article titled, PyDFT-QMMM: A modular, extensible software framework for DFT-based QM/MM molecular dynamics
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Journal Articles

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

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Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco-Busturia, Bharath Raghavan, François Mouvet, Angela Acocella, Sambit Das, Vikram Gavini, Davide Mandelli, Emiliano Ippoliti, Simone Meloni, Paolo Carloni, Ursula Rothlisberger, Jógvan Magnus Haugaard Olsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 022501 (2024)
https://doi.org/10.1063/5.0211053
Published: July 2024
View article titled, MiMiC: A high-performance framework for multiscale molecular dynamics simulations
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Journal Articles

Learning QM/MM potential using equivariant multiscale model

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Yao-Kun Lei, Kiyoshi Yagi, Yuji Sugita
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214109 (2024)
https://doi.org/10.1063/5.0205123
Published: June 2024
View article titled, Learning QM/MM potential using equivariant multiscale model
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Journal Articles

Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks

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Ata Madanchi, Michael Kilgour, Frederik Zysk, Thomas D. Kühne, Lena Simine
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024101 (2024)
https://doi.org/10.1063/5.0174615
Published: January 2024
View article titled, Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks
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Journal Articles

Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential

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Fangyu Guo, Bo Chen, Qiyu Zeng, Xiaoxiang Yu, Kaiguo Chen, Dongdong Kang, Yong Du, Jianhua Wu, Jiayu Dai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204702 (2023)
https://doi.org/10.1063/5.0171528
Published: November 2023
View article titled, Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential
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Journal Articles

Construction of full-atomistic polymer amorphous structures using reverse-mapping from Kremer–Grest models

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Hiroya Nitta, Taku Ozawa, Kenji Yasuoka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194903 (2023)
https://doi.org/10.1063/5.0159722
Published: November 2023
View article titled, Construction of full-atomistic polymer amorphous structures using reverse-mapping from Kremer–Grest models
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Journal Articles

Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability

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Jaehyeok Jin, Jisung Hwang, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184105 (2023)
https://doi.org/10.1063/5.0160567
Published: November 2023
View article titled, Gaussian representation of coarse-grained interactions of liquids: Theory, parametrization, and transferability
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Includes: Supplementary data
Journal Articles

First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study

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Charlotte Bouquiaux, Pierre Beaujean, Tárcius N. Ramos, Frédéric Castet, Vincent Rodriguez, Benoît Champagne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174307 (2023)
https://doi.org/10.1063/5.0174979
Published: November 2023
View article titled, First hyperpolarizability of the di-8-ANEPPS and DR1 nonlinear optical chromophores in solution. An experimental and multi-scale theoretical chemistry study
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Includes: Supplementary data