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Journal Articles

Thermodynamic insights into polyelectrolyte complexation: A theoretical framework

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Souradeep Ghosh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164904 (2025)
https://doi.org/10.1063/5.0250546
Published: April 2025
View articletitled, Thermodynamic insights into polyelectrolyte complexation: A theoretical framework
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Journal Articles

Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing

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Dibyendu Mondal, Chayan Patra, Dipanjali Halder, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164105 (2025)
https://doi.org/10.1063/5.0258899
Published: April 2025
View articletitled, Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing
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Journal Articles

Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces

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Alexander Ibrahim, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
https://doi.org/10.1063/5.0268558
Published: April 2025
View articletitled, Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
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Journal Articles

Solvation enhances folding cooperativity and the topology dependence of folding rates in a lattice protein model

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Nhung T. T. Nguyen, Pham Nam Phong, Duy Manh Le, Minh-Tien Tran, Trinh Xuan Hoang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 145104 (2025)
https://doi.org/10.1063/5.0257315
Published: April 2025
View articletitled, Solvation enhances folding cooperativity and the topology dependence of folding rates in a lattice protein model
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Journal Articles

Efficient dynamical field-theoretic simulations for multi-component systems

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Timothy Quah, Christopher Balzer, Kris T. Delaney, Glenn H. Fredrickson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134101 (2025)
https://doi.org/10.1063/5.0256010
Published: April 2025
View articletitled, Efficient dynamical field-theoretic simulations for multi-component systems
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Journal Articles

The structure and symmetry of modular state space for complex quantum systems

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Guohua Tao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114108 (2025)
https://doi.org/10.1063/5.0245447
Published: March 2025
View articletitled, The structure and symmetry of modular state space for complex quantum systems
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Journal Articles

Phase behavior of x-shaped liquid crystalline macromolecules

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Dan Wei, Zhijuan He, Yunqing Huang, An-Chang Shi, Kai Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114904 (2025)
https://doi.org/10.1063/5.0245343
Published: March 2025
View articletitled, Phase behavior of x-shaped liquid crystalline macromolecules
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Journal Articles

Effect of intermolecular interactions and elastic frustration on the dynamical properties of the isothermal relaxation of 1D spin crossover chains

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Rachid Traiche, Hassane Oubouchou, Kamel Boukheddaden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104102 (2025)
https://doi.org/10.1063/5.0258426
Published: March 2025
View articletitled, Effect of intermolecular interactions and elastic frustration on the dynamical properties of the isothermal relaxation of 1D spin crossover chains
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Journal Articles

Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks

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Haolan Wang, Sikun Li, Jiale Zeng, Tao Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104105 (2025)
https://doi.org/10.1063/5.0255288
Published: March 2025
View articletitled, Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks
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Journal Articles

Nonlinear optical spectroscopy of open quantum systems

Open Access
Haoran Sun, Upendra Harbola, Shaul Mukamel, Michael Galperin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074108 (2025)
https://doi.org/10.1063/5.0253434
Published: February 2025
View articletitled, Nonlinear optical spectroscopy of open quantum systems
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Journal Articles

Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations

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Ivan Duchemin, Xavier Blase
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054121 (2025)
https://doi.org/10.1063/5.0250929
Published: February 2025
View articletitled, Joint approximate diagonalization approach to quasiparticle self-consistent GW calculations
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Journal Articles

Defect-induced modification of electronic and optical properties of CeO2 unveiled by many-body Green’s function theory

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Mengyu Zhang, Yiting Song, Ya-nan Jiang, Yuchen Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054107 (2025)
https://doi.org/10.1063/5.0235315
Published: February 2025
View articletitled, Defect-induced modification of electronic and optical properties of CeO2 unveiled by many-body Green’s function theory
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Journal Articles

Entropy-based methods for formulating bottom-up ultra-coarse-grained models

Editor’s PickOpen Access
Patrick G. Sahrmann, Gregory A. Voth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044102 (2025)
https://doi.org/10.1063/5.0244427
Published: January 2025
View articletitled, Entropy-based methods for formulating bottom-up ultra-coarse-grained models
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Journal Articles

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation

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Dipti Jasrasaria, Arkajit Mandal, David R. Reichman, Timothy C. Berkelbach
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014109 (2025)
https://doi.org/10.1063/5.0235584
Published: January 2025
View articletitled, Simulating anharmonic vibrational polaritons beyond the long wavelength approximation
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Journal Articles

Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts

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J. D. Willis, M. W. Matsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244903 (2024)
https://doi.org/10.1063/5.0245363
Published: December 2024
View articletitled, Stabilizing complex-Langevin field-theoretic simulations for block copolymer melts
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Journal Articles

Preserving positivity in density-explicit field-theoretic simulations

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Timothy Quah, Kris T. Delaney, Glenn H. Fredrickson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244104 (2024)
https://doi.org/10.1063/5.0241609
Published: December 2024
View articletitled, Preserving positivity in density-explicit field-theoretic simulations
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Journal Articles

Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling

Open Access
Paula Himmelsbach, Christof Holzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244105 (2024)
https://doi.org/10.1063/5.0244254
Published: December 2024
View articletitled, Excited state properties from the Bethe–Salpeter equation: State-to-state transitions and spin–orbit coupling
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Journal Articles

Fermionic mean-field theory as a tool for studying spin Hamiltonians

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Thomas M. Henderson, Brent Harrison, Ilias Magoulas, Jason Necaise, Andrew M. Projansky, Francesco A. Evangelista, James D. Whitfield, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234112 (2024)
https://doi.org/10.1063/5.0242219
Published: December 2024
View articletitled, Fermionic mean-field theory as a tool for studying spin Hamiltonians
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Journal Articles

Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies

Open Access
David T. Waide, Charles H. Patterson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224108 (2024)
https://doi.org/10.1063/5.0236385
Published: December 2024
View articletitled, Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies
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Journal Articles

Thermal mean-field theories

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Pinhao Gu, So Hirata
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214108 (2024)
https://doi.org/10.1063/5.0235259
Published: December 2024
View articletitled, Thermal mean-field theories
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