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mpsqd: A matrix product state based Python package to simulate closed and open system quantum dynamics
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 122501 (2024)
https://doi.org/10.1063/5.0226214
ARTICLES
Theoretical Methods and Algorithms
Thermodynamic dissipation does not bound replicator growth and decay rates
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 124101 (2024)
https://doi.org/10.1063/5.0213466
Stochastic Schrödinger equation for hot-carrier dynamics in plasmonic systems
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 124103 (2024)
https://doi.org/10.1063/5.0221179
Extended system–bath entanglement theorem with multiple baths in the presence of external fields
J. Chem. Phys. 161, 124104 (2024)
https://doi.org/10.1063/5.0226351
Environment-mediated long-ranged correlations in many-body system
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 124105 (2024)
https://doi.org/10.1063/5.0225375
Jump discontinuities of finite-basis-set exchange–correlation potentials at atomic nuclei
J. Chem. Phys. 161, 124106 (2024)
https://doi.org/10.1063/5.0228216
Fragment quantum embedding using the Householder transformation: A multi-state extension based on ensembles
J. Chem. Phys. 161, 124107 (2024)
https://doi.org/10.1063/5.0229787
OQuPy: A Python package to efficiently simulate non-Markovian open quantum systems with process tensors
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
Gerald E. Fux; Piper Fowler-Wright; Joel Beckles; Eoin P. Butler; Paul R. Eastham; Dominic Gribben; Jonathan Keeling; Dainius Kilda; Peter Kirton; Ewen D. C. Lawrence; Brendon W. Lovett; Eoin O’Neill; Aidan Strathearn; Roosmarijn de Wit
J. Chem. Phys. 161, 124108 (2024)
https://doi.org/10.1063/5.0225367
Optical force and torque in near-field excitation of C3H6: A first-principles study using RT-TDDFT
J. Chem. Phys. 161, 124110 (2024)
https://doi.org/10.1063/5.0223371
Constructing potential energy surface for carbon-chain containing systems using the radial angular network with gradual expansion method
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 124113 (2024)
https://doi.org/10.1063/5.0229945
Efficient simulation of open quantum systems coupled to a reservoir through multiple channels
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 124114 (2024)
https://doi.org/10.1063/5.0226183
Molecular influence on nuclear-quadrupole-coupling effects in laser induced alignment
In Special Collection:
Molecular Dynamics, Methods and Applications 60 Years after Rahman
J. Chem. Phys. 161, 124115 (2024)
https://doi.org/10.1063/5.0231814
Active Brownian information engine: Self-propulsion induced colossal performance
J. Chem. Phys. 161, 124116 (2024)
https://doi.org/10.1063/5.0229087
Interfacial local field and surface response coefficients
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 124117 (2024)
https://doi.org/10.1063/5.0231281
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries
J. Chem. Phys. 161, 124118 (2024)
https://doi.org/10.1063/5.0228158
Unifying methods for optimal control in non-Markovian quantum systems via process tensors
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 124119 (2024)
https://doi.org/10.1063/5.0226031
Atoms, Molecules, and Clusters
Origin of the vibrational structure of the first absorption band of cis/trans isomeric 1,6-diphenylhexatrienes by (TD)DFT calculations
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 124301 (2024)
https://doi.org/10.1063/5.0221196
Bimolecular photodissociation of interstellar 1-Cyanonaphthalene via Intermolecular Coulombic decay
J. Chem. Phys. 161, 124302 (2024)
https://doi.org/10.1063/5.0226386
What does it take to stabilize a naphthalene anion?
Jozef Ďurana; Barbora Kocábková; Jozef Rakovský; Andrij Pysanenko; Vitaly Kresin; Juraj Fedor; Michal Fárník
J. Chem. Phys. 161, 124303 (2024)
https://doi.org/10.1063/5.0230131
Three-body deprotonation fragmentation dynamics of C6H63+ induced by electron-impact ionization
J. Chem. Phys. 161, 124305 (2024)
https://doi.org/10.1063/5.0232319
Endohedral metallofullerenes as nanoreactors: Regulating the ring-opening reaction of m-xylene at a molecular level under pressure
Ying Zhang; Shuang Liu; Si Yin; Xiu Yin; Lei Yue; Ran Liu; Bo Liu; Jiajun Dong; Xing Lu; Mingguang Yao; Wangqiang Shen; Bingbing Liu
J. Chem. Phys. 161, 124306 (2024)
https://doi.org/10.1063/5.0223053
Imaging study of O3 photodissociation in the Huggins band
J. Chem. Phys. 161, 124309 (2024)
https://doi.org/10.1063/5.0230902
Measurement and assignment of J = 5 to 9 rotational energy levels in the 9070–9370 cm−1 range of methane using optical frequency comb double-resonance spectroscopy
Adrian Hjältén; Vinicius Silva de Oliveira; Isak Silander; Andrea Rosina; Michael Rey; Lucile Rutkowski; Grzegorz Soboń; Kevin K. Lehmann; Aleksandra Foltynowicz
J. Chem. Phys. 161, 124311 (2024)
https://doi.org/10.1063/5.0223447
Liquids, Glasses, and Crystals
Synthesis and optical properties of perovskite nanocrystals in glass with cationic substitution
Maria S. Kuznetsova; Elena V. Kolobkova; Matvey N. Bataev; Vladimir S. Berdnikov; Dmitrii V. Pankin; Mikhail B. Smirnov; Evgenii V. Ubyivovk; Ivan V. Ignatiev
J. Chem. Phys. 161, 124501 (2024)
https://doi.org/10.1063/5.0227459
Temperature behavior of the velocity autocorrelation function in large MD models of water
J. Chem. Phys. 161, 124502 (2024)
https://doi.org/10.1063/5.0227272
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 124503 (2024)
https://doi.org/10.1063/5.0226954
Materials, Surfaces, and Interfaces
Effect of molecular structure on membrane diffusion: Triphenylmethanes across Escherichia coli studied by second harmonic light scattering
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 124701 (2024)
https://doi.org/10.1063/5.0232591
Revealing the molecular structures of α-Al2O3(0001)–water interface by machine learning based computational vibrational spectroscopy
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 124702 (2024)
https://doi.org/10.1063/5.0230101
Intraband cascade electroluminescence with weakly n-doped HgTe colloidal quantum dots
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 124703 (2024)
https://doi.org/10.1063/5.0225746
Shape-dependent oxidation rates of nano-structured silver particles
In Special Collection:
Molecular Dynamics, Methods and Applications 60 Years after Rahman
J. Chem. Phys. 161, 124704 (2024)
https://doi.org/10.1063/5.0227329
The impact of mechanical strain on magnetic and structural properties of 2D materials: A Monte Carlo study
J. Chem. Phys. 161, 124705 (2024)
https://doi.org/10.1063/5.0227208
A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates
J. Chem. Phys. 161, 124707 (2024)
https://doi.org/10.1063/5.0230341
The interplay of shape and catalyst distribution in the yield of compressible flow microreactors
J. Chem. Phys. 161, 124708 (2024)
https://doi.org/10.1063/5.0231360
Tailoring Li assisted CZTSe film growth under controllable selenium partial pressure and solar cells
J. Chem. Phys. 161, 124709 (2024)
https://doi.org/10.1063/5.0232512
Correlations between adhesion and molecular interactions at buried interfaces of model polymer systems and in commercial multilayer barrier films
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 124710 (2024)
https://doi.org/10.1063/5.0232449
Change of composition and surface plasmon resonance of Pd/Au core/shell nanoparticles triggered by CO adsorption
Aimeric Ouvrard; Natalia Alyabyeva; Abdoul-Mouize Zakaria; Keke Yuan; Céline Dablemont; Rémi Lazzari; Fabrice Charra; Bernard Bourguignon
J. Chem. Phys. 161, 124713 (2024)
https://doi.org/10.1063/5.0231175
Polymers and Soft Matter
Confined fluid dynamics in a viscoelastic, amorphous, and microporous medium: Study of a kerogen by molecular simulations and the generalized Langevin equation
In Special Collection:
Molecular Dynamics, Methods and Applications 60 Years after Rahman
J. Chem. Phys. 161, 124901 (2024)
https://doi.org/10.1063/5.0225299
Heterogeneous microstructure of γ-irradiated pre-oxidized PAN fiber revealed by microfocus SR-SAXS reconstruction and molecular simulation
Tianyu Li; Ruiqi Shao; Haiting Shi; Shengkai Liu; Feng Tian; Jianrong Zeng; Zhiwei Xu; Fenggang Bian
J. Chem. Phys. 161, 124903 (2024)
https://doi.org/10.1063/5.0229949
Biological Molecules and Networks
Elucidating the link between binding statistics and Shannon information in biological networks
J. Chem. Phys. 161, 125102 (2024)
https://doi.org/10.1063/5.0226904
LETTERS TO THE EDITOR
Notes
Dissociative electron attachment and Ar+ reaction with chromium hexacarbonyl, 296–400 K
J. Chem. Phys. 161, 126101 (2024)
https://doi.org/10.1063/5.0232322
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.