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Ab initio study of water dissociation on a charged Pd(111) surface
COMMUNICATIONS
Determining the impact of gold nanoparticles on amyloid aggregation with 2D IR spectroscopy
In Special Collection:
Celebrating 25 Years of Two-dimensional Infrared (2D IR) Spectroscopy
J. Chem. Phys. 158, 091101 (2023)
https://doi.org/10.1063/5.0136376
Polypyrrole modification on BiVO4 for photothermal-assisted photoelectrochemical water oxidation
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 091102 (2023)
https://doi.org/10.1063/5.0130217
Classification of GTP-dependent K-Ras4B active and inactive conformational states
J. Chem. Phys. 158, 091104 (2023)
https://doi.org/10.1063/5.0139181
N-WASP is competent for downstream signaling before full release from autoinhibition
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 091105 (2023)
https://doi.org/10.1063/5.0137908
ARTICLES
Theoretical Methods and Algorithms
An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions
J. Chem. Phys. 158, 094101 (2023)
https://doi.org/10.1063/5.0137898
Machine learning based charge mobility prediction for organic semiconductors
J. Chem. Phys. 158, 094102 (2023)
https://doi.org/10.1063/5.0134379
On the self-consistency of DFT-1/2
J. Chem. Phys. 158, 094103 (2023)
https://doi.org/10.1063/5.0137534
Boundary homogenization for patchy surfaces trapping patchy particles
J. Chem. Phys. 158, 094104 (2023)
https://doi.org/10.1063/5.0135048
Microscopic theory of adsorption kinetics
In Special Collection:
2023 JCP Emerging Investigators Special Collection
J. Chem. Phys. 158, 094107 (2023)
https://doi.org/10.1063/5.0121359
An ab initio method on large sized molecular aggregate system: Predicting absorption spectra of crystalline organic semiconducting films
In Special Collection:
Photophysics in Emerging Photovoltaics
J. Chem. Phys. 158, 094108 (2023)
https://doi.org/10.1063/5.0138748
Long-range interactions of aromatic molecules with alkali-metal and alkaline-earth-metal atoms
J. Chem. Phys. 158, 094109 (2023)
https://doi.org/10.1063/5.0135929
Slater transition methods for core-level electron binding energies
J. Chem. Phys. 158, 094111 (2023)
https://doi.org/10.1063/5.0134459
Advanced Experimental Techniques
The ro-vibrational ν2 mode spectrum of methane investigated by ultrabroadband coherent Raman spectroscopy
J. Chem. Phys. 158, 094201 (2023)
https://doi.org/10.1063/5.0138803
Atoms, Molecules, and Clusters
Electronic structure theory on modeling short-range noncovalent interactions between amino acids
J. Chem. Phys. 158, 094301 (2023)
https://doi.org/10.1063/5.0138032
Electron transfer in strong-field three-body fragmentation of ArKr2 trimers
J. Chem. Phys. 158, 094302 (2023)
https://doi.org/10.1063/5.0134833
High-precision cavity-enhanced spectroscopy for studying the H2–Ar collisions and interactions
J. Chem. Phys. 158, 094303 (2023)
https://doi.org/10.1063/5.0139229
Influence of the environment on the infrared spectrum of alanine: An effective mode analysis
J. Chem. Phys. 158, 094305 (2023)
https://doi.org/10.1063/5.0135608
Liquids, Glasses, and Crystals
Free energy barriers for anti-freeze protein engulfment in ice: Effects of supercooling, footprint size, and spatial separation
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 094501 (2023)
https://doi.org/10.1063/5.0131983
Fick diffusion coefficients probed by the shadowgraph method considering confinement and advection
J. Chem. Phys. 158, 094502 (2023)
https://doi.org/10.1063/5.0143400
A variational approach to assess reaction coordinates for two-step crystallization
In Special Collection:
Nucleation: Current Understanding Approaching 150 Years After Gibbs
J. Chem. Phys. 158, 094503 (2023)
https://doi.org/10.1063/5.0139842
Materials, Surfaces, and Interfaces
Wetting of porous thin films exhibiting large contact angles
In Special Collection:
Chemical Physics of Controlled Wettability and Super Surfaces
J. Chem. Phys. 158, 094701 (2023)
https://doi.org/10.1063/5.0138148
Mid-wave infrared sensitized InGaAs using intraband transition in doped colloidal II–VI nanocrystals
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 158, 094702 (2023)
https://doi.org/10.1063/5.0141328
Enhancing cation storage performance of layered double hydroxides by increasing the interlayer distance
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 094703 (2023)
https://doi.org/10.1063/5.0139389
Electrolyte effect for carbon dioxide reduction reaction on copper electrode interface: A DFT prediction
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 094704 (2023)
https://doi.org/10.1063/5.0139463
Kinetics of formic acid dehydration on Pt electrodes by time-resolved ATR-SEIRAS
In Special Collection:
Chemical Physics of Electrochemical Energy Materials
J. Chem. Phys. 158, 094705 (2023)
https://doi.org/10.1063/5.0138791
Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading
J. Chem. Phys. 158, 094706 (2023)
https://doi.org/10.1063/5.0133766
Ab initio study of water dissociation on a charged Pd(111) surface
J. Chem. Phys. 158, 094707 (2023)
https://doi.org/10.1063/5.0139082
Prediction of glassy silica etching with hydrogen fluoride gas by kinetic Monte Carlo simulations
J. Chem. Phys. 158, 094709 (2023)
https://doi.org/10.1063/5.0141062
Effects of interfacial molecular mobility on thermal boundary conductance at solid–liquid interface
J. Chem. Phys. 158, 094710 (2023)
https://doi.org/10.1063/5.0131536
Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface
J. Chem. Phys. 158, 094712 (2023)
https://doi.org/10.1063/5.0141388
Polymers and Soft Matter
Surface and bulk relaxation of vapor-deposited polystyrene glasses
J. Chem. Phys. 158, 094901 (2023)
https://doi.org/10.1063/5.0133668
Temperature dependence of DNA elasticity: An all-atom molecular dynamics simulation study
J. Chem. Phys. 158, 094902 (2023)
https://doi.org/10.1063/5.0138940
Concave polymer brushes inwardly grafted in spherical cavities
J. Chem. Phys. 158, 094903 (2023)
https://doi.org/10.1063/5.0141450
Shear-induced phase transition in the aqueous solution of an imidazolium-based ionic liquid
J. Chem. Phys. 158, 094904 (2023)
https://doi.org/10.1063/5.0138078
Aggregation and crystallization of small alkanes
J. Chem. Phys. 158, 094905 (2023)
https://doi.org/10.1063/5.0142692
Biological Molecules and Networks
MCL-1 promiscuity and the structural resilience of its binding partners
In Special Collection:
New Views of Allostery
J. Chem. Phys. 158, 095101 (2023)
https://doi.org/10.1063/5.0137239
