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Assigning the CH stretch overtone spectrum of benzene and naphthalene with extension to anthracene and tetracene using 2- and 3-quanta anharmonic quantum chemical computations
Modulus alteration of thin polystyrene films by their neighboring PDMS: Soft and hard confinement
A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
VSCF/VCI theory based on the Podolsky Hamiltonian
Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description
Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model
Unusual species of methane hydrate detected in nanoporous media using solid state 13C NMR
PERSPECTIVES
Large-bipolaron liquids in cuprate superconductors
J. Chem. Phys. 160, 210901 (2024)
https://doi.org/10.1063/5.0208583
REVIEWS
On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 211001 (2024)
https://doi.org/10.1063/5.0211296
COMMUNICATIONS
Assigning the CH stretch overtone spectrum of benzene and naphthalene with extension to anthracene and tetracene using 2- and 3-quanta anharmonic quantum chemical computations
In Special Collection:
JCP and CPR Editors’ Choice 2024
,
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 211101 (2024)
https://doi.org/10.1063/5.0208597
Effect of replacing titanium with zirconium on the solubility of lithium in the LixZryTi1−yS2 system
J. Chem. Phys. 160, 211103 (2024)
https://doi.org/10.1063/5.0212153
Bridge effect on charge transfer and energy transfer in fullerene–chromophore dyads
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 160, 211104 (2024)
https://doi.org/10.1063/5.0187704
Modulus alteration of thin polystyrene films by their neighboring PDMS: Soft and hard confinement
In Special Collection:
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 160, 211105 (2024)
https://doi.org/10.1063/5.0209251
ARTICLES
Theoretical Methods and Algorithms
Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems
J. Chem. Phys. 160, 214101 (2024)
https://doi.org/10.1063/5.0204158
Modeling the electroluminescence of atomic wires from quantum dynamics simulations
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
J. Chem. Phys. 160, 214102 (2024)
https://doi.org/10.1063/5.0201447
pH-sensitive spontaneous decay of functionalized carbon dots in solutions
In Special Collection:
Festschrift in honor of Louis E. Brus
J. Chem. Phys. 160, 214103 (2024)
https://doi.org/10.1063/5.0201261
Topology of thermodynamic potentials using physical models: Helmholtz, Gibbs, Grand, and Null
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 160, 214104 (2024)
https://doi.org/10.1063/5.0207592
The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study
J. Chem. Phys. 160, 214105 (2024)
https://doi.org/10.1063/5.0206503
A time averaged semiclassical approach to IR spectroscopy
J. Chem. Phys. 160, 214107 (2024)
https://doi.org/10.1063/5.0214037
Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties
J. Chem. Phys. 160, 214108 (2024)
https://doi.org/10.1063/5.0208809
Learning QM/MM potential using equivariant multiscale model
J. Chem. Phys. 160, 214109 (2024)
https://doi.org/10.1063/5.0205123
Fisher information for smart sampling in time-domain spectroscopy
J. Chem. Phys. 160, 214110 (2024)
https://doi.org/10.1063/5.0206838
General framework for quantifying dissipation pathways in open quantum systems. I. Theoretical formulation
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 160, 214111 (2024)
https://doi.org/10.1063/5.0202860
General framework for quantifying dissipation pathways in open quantum systems. II. Numerical validation and the role of non-Markovianity
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 160, 214112 (2024)
https://doi.org/10.1063/5.0202862
A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 214113 (2024)
https://doi.org/10.1063/5.0202567
Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project
In Special Collection:
Modular and Interoperable Software for Chemical Physics
J. Chem. Phys. 160, 214114 (2024)
https://doi.org/10.1063/5.0214279
Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory
J. Chem. Phys. 160, 214117 (2024)
https://doi.org/10.1063/5.0203442
VSCF/VCI theory based on the Podolsky Hamiltonian
J. Chem. Phys. 160, 214118 (2024)
https://doi.org/10.1063/5.0213401
Consideration of the dielectric response for radiation chemistry simulations
J. Chem. Phys. 160, 214119 (2024)
https://doi.org/10.1063/5.0211089
Superadiabatic dynamical density functional theory for colloidal suspensions under homogeneous steady-shear
J. Chem. Phys. 160, 214124 (2024)
https://doi.org/10.1063/5.0211198
Noise reduction of stochastic density functional theory for metals
J. Chem. Phys. 160, 214125 (2024)
https://doi.org/10.1063/5.0207244
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Optimal photoelectron circular dichroism of a model chiral system
J. Chem. Phys. 160, 214301 (2024)
https://doi.org/10.1063/5.0209161
Rovibrational analysis of AlCO3, OAlO2, and HOAlO2 for possible atmospheric detection
J. Chem. Phys. 160, 214304 (2024)
https://doi.org/10.1063/5.0212147
Latent-to-sensible heat conversion kinetics during nanoparticle coalescence
J. Chem. Phys. 160, 214305 (2024)
https://doi.org/10.1063/5.0206634
Infrared spectroscopy of isomers of C3H4+ in superfluid helium droplets
J. Chem. Phys. 160, 214306 (2024)
https://doi.org/10.1063/5.0206412
Isotope shifts in electron affinities and in binding energies of Pb and hyperfine structure of 207Pb−
J. Chem. Phys. 160, 214307 (2024)
https://doi.org/10.1063/5.0212299
Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description
In Special Collection:
Light-matter Interaction at the Nano and Molecular Scale
,
JCP and CPR Editors’ Choice 2024
J. Chem. Phys. 160, 214308 (2024)
https://doi.org/10.1063/5.0205048
Primary processes of the archetypal model complex azido(porphinato)iron(III) from ultrafast vibrational–electronic spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 160, 214310 (2024)
https://doi.org/10.1063/5.0204617
The anion photoelectron spectrum and diabatization of tetrazolyl
J. Chem. Phys. 160, 214312 (2024)
https://doi.org/10.1063/5.0214635
Mixing water, sugar, and lipid: Conformations of isolated and micro-hydrated glycolipids in the gas phase
J. Chem. Phys. 160, 214313 (2024)
https://doi.org/10.1063/5.0211435
Liquids, Glasses, and Crystals
Nuclear quantum effects in phase transition between Ice VII and Ice X
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 214501 (2024)
https://doi.org/10.1063/5.0205529
Deciphering the guanidinium cation: Insights into thermal diffusion
J. Chem. Phys. 160, 214502 (2024)
https://doi.org/10.1063/5.0215843
The spectrum of Ih ice using terahertz time-domain spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 160, 214503 (2024)
https://doi.org/10.1063/5.0193458
Arrested states in colloidal fluids with competing interactions: A static replica study
J. Chem. Phys. 160, 214504 (2024)
https://doi.org/10.1063/5.0208117
Stringlet excitation model of the boson peak
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 214505 (2024)
https://doi.org/10.1063/5.0210057
Hydrogen-bond linking is crucial for growing ice VII embryos
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 214506 (2024)
https://doi.org/10.1063/5.0205566
Thermophysical properties and unexpected viscosity of liquid (U, Zr): An atomistic investigation
J. Chem. Phys. 160, 214507 (2024)
https://doi.org/10.1063/5.0203177
Materials, Surfaces, and Interfaces
Observation of the early stages of environmental contamination in graphene by friction force
J. Chem. Phys. 160, 214701 (2024)
https://doi.org/10.1063/5.0200875
Ethane under pressure revisited using x-ray diffraction, Raman spectroscopy, infrared absorption, and ab initio calculations up to 150 GPa
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 160, 214702 (2024)
https://doi.org/10.1063/5.0212117
Synthesis of Ni decorated MoOx nanorod catalysts for efficient overall urea–water splitting
J. Chem. Phys. 160, 214703 (2024)
https://doi.org/10.1063/5.0206432
Quasi-2D-Ising-type magnetic critical behavior in trigonal Cr1.27Te2
J. Chem. Phys. 160, 214704 (2024)
https://doi.org/10.1063/5.0208764
Orientation transitions and chiral assemblies of para-terphenyl molecules on Cd(0001)
J. Chem. Phys. 160, 214705 (2024)
https://doi.org/10.1063/5.0211322
Constant potential energetics of metallic and semiconducting electrodes: A benchmark study on 2D materials
J. Chem. Phys. 160, 214706 (2024)
https://doi.org/10.1063/5.0202849
Potassium doping of vertically aligned multi-walled carbon nanotubes
J. Chem. Phys. 160, 214707 (2024)
https://doi.org/10.1063/5.0206952
Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 160, 214708 (2024)
https://doi.org/10.1063/5.0209210
Unusual species of methane hydrate detected in nanoporous media using solid state 13C NMR
In Special Collection:
Porous Solids for Energy Applications
J. Chem. Phys. 160, 214709 (2024)
https://doi.org/10.1063/5.0204109
Linear and nonlinear optics in composite systems: From diagrammatic modeling to applications
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 160, 214710 (2024)
https://doi.org/10.1063/5.0209194
Effects of chain–chain interaction on the configuration of short-chain alkanethiol self-assembled monolayers on a metal surface
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 160, 214711 (2024)
https://doi.org/10.1063/5.0214261
Hydrated cation–π interactions of π-electrons with hydrated Mg2+ and Ca2+ cations
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 160, 214712 (2024)
https://doi.org/10.1063/5.0210995
Nitridation of diamond(111) surface by density functional theory
J. Chem. Phys. 160, 214713 (2024)
https://doi.org/10.1063/5.0196681
Polymers and Soft Matter
Phase separation dynamics in a symmetric binary mixture of ultrasoft particles
J. Chem. Phys. 160, 214901 (2024)
https://doi.org/10.1063/5.0209814
Nucleation dynamics of a model biomolecular liquid
J. Chem. Phys. 160, 214903 (2024)
https://doi.org/10.1063/5.0204125
Biological Molecules and Networks
Stability and deformation of biomolecular condensates under the action of shear flow
J. Chem. Phys. 160, 215101 (2024)
https://doi.org/10.1063/5.0209119
Unsaturation effects on lipid transmembrane asymmetry
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 160, 215102 (2024)
https://doi.org/10.1063/5.0209950
