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Journal Articles

Analysis of mapping atomic models to coarse-grained resolution

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

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

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

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

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

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

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

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

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

Editor’s Pick
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

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

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

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
Journal Articles

Vibrational embedding theory

Janine Hellmers, Carolin König
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104108 (2023)
https://doi.org/10.1063/5.0155983
Published: September 2023
View article titled, Vibrational embedding theory
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Includes: Supplementary data
Journal Articles

Photosynthetic light harvesting and energy conversion

Graham R. Fleming, Jun Minagawa, Thomas Renger, Gabriela S. Schlau-Cohen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 100401 (2023)
https://doi.org/10.1063/5.0170807
Published: September 2023
View article titled, Photosynthetic light harvesting and energy conversion
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Journal Articles

The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations

Editor’s Pick
Zeng-hui Yang (杨增辉), Yang Liu (刘杨), Ning An (安宁), Xingyu Chen (陈兴渝)
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034710 (2023)
https://doi.org/10.1063/5.0159746
Published: July 2023
View article titled, The mechanism of the irradiation synergistic effect of silicon bipolar junction transistors explained by multiscale simulations of Monte Carlo and excited-state first-principle calculations
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Includes: Supplementary data
Journal Articles

A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio

M. Greenberg, S. Sanderson, R. D. White, G. Vamvounis, P. L. Burn, B. Philippa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034101 (2023)
https://doi.org/10.1063/5.0152922
Published: July 2023
View article titled, A modeling approach to understanding OLED performance improvements arising from spatial variations in guest:host blend ratio
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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

Combining particle and field-theoretic polymer models with multi-representation simulations

Joshua Lequieu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244902 (2023)
https://doi.org/10.1063/5.0153104
Published: June 2023
View article titled, Combining particle and field-theoretic polymer models with multi-representation simulations
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Journal Articles

Multiscale equilibration of highly entangled isotropic model polymer melts

Carsten Svaneborg, Ralf Everaers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054903 (2023)
https://doi.org/10.1063/5.0123431
Published: February 2023
View article titled, Multiscale equilibration of highly entangled isotropic model polymer melts
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