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Strong ortho/para effects in the vibrational spectrum of Cl−(H2)
A tight-binding study of the electron transport through single-walled carbon nanotube–graphene hybrid nanostructures
Cumulants as the variables of density cumulant theory: A path to Hermitian triples
Faraday law, oxidation numbers, and ionic conductivity: The role of topology
Modeling of effective interactions between ligand coated nanoparticles through symmetry functions
COMMUNICATIONS
Strong ortho/para effects in the vibrational spectrum of Cl−(H2)
J. Chem. Phys. 155, 241101 (2021)
https://doi.org/10.1063/5.0073749
Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 155, 241103 (2021)
https://doi.org/10.1063/5.0077549
ARTICLES
Theoretical Methods and Algorithms
Stark absorption and Stark fluorescence spectroscopies: Theory and simulations
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 155, 244101 (2021)
https://doi.org/10.1063/5.0073962
Data-driven modeling of S → S1 excitation energy in the BODIPY chemical space: High-throughput computation, quantum machine learning, and inverse design
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 155, 244102 (2021)
https://doi.org/10.1063/5.0076787
Surface science using coupled cluster theory via local Wannier functions and in-RPA-embedding: The case of water on graphitic carbon nitride
In Special Collection:
Beyond GGA Total Energies for Solids and Surfaces
J. Chem. Phys. 155, 244103 (2021)
https://doi.org/10.1063/5.0074936
A tight-binding study of the electron transport through single-walled carbon nanotube–graphene hybrid nanostructures
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 155, 244104 (2021)
https://doi.org/10.1063/5.0077099
Cumulants as the variables of density cumulant theory: A path to Hermitian triples
J. Chem. Phys. 155, 244105 (2021)
https://doi.org/10.1063/5.0076888
Quantum-classical hybrid algorithm for the simulation of all-electron correlation
J. Chem. Phys. 155, 244106 (2021)
https://doi.org/10.1063/5.0074842
Density-functional theory on graphs
J. Chem. Phys. 155, 244111 (2021)
https://doi.org/10.1063/5.0074249
Atoms, Molecules, and Clusters
Photostable fluorescent molecules on layered hexagonal boron nitride: Ideal single-photon sources at room temperature
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 155, 244301 (2021)
https://doi.org/10.1063/5.0074706
Non-covalent anion structures in dissociative electron attachment to some brominated biphenyls
J. Chem. Phys. 155, 244302 (2021)
https://doi.org/10.1063/5.0074013
Long-range model of vibrational autoionization in core-nonpenetrating Rydberg states of NO
J. Chem. Phys. 155, 244303 (2021)
https://doi.org/10.1063/5.0070879
Cryo spectroscopy of N2 on cationic iron clusters
J. Chem. Phys. 155, 244305 (2021)
https://doi.org/10.1063/5.0064966
Liquids, Glasses, and Crystals
Isochronal superpositioning of the caged dynamics, the α, and the Johari–Goldstein β relaxations in metallic glasses
In Special Collection:
Slow Dynamics
J. Chem. Phys. 155, 244502 (2021)
https://doi.org/10.1063/5.0072527
Faraday law, oxidation numbers, and ionic conductivity: The role of topology
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 155, 244503 (2021)
https://doi.org/10.1063/5.0077718
Effect of chemical substituents attached to the zwitterion cation on dielectric constant
J. Chem. Phys. 155, 244505 (2021)
https://doi.org/10.1063/5.0074100
The pervasive impact of critical fluctuations in liquid–liquid extraction organic phases
J. Chem. Phys. 155, 244506 (2021)
https://doi.org/10.1063/5.0074995
Deformable hard particles confined in a disordered porous matrix
J. Chem. Phys. 155, 244507 (2021)
https://doi.org/10.1063/5.0068680
Structures of glass-forming liquids by x-ray scattering: Glycerol, xylitol, and D-sorbitol
J. Chem. Phys. 155, 244508 (2021)
https://doi.org/10.1063/5.0073986
Unraveling the coherent dynamic structure factor of liquid water at the mesoscale by molecular dynamics simulations
In Special Collection:
Slow Dynamics
J. Chem. Phys. 155, 244509 (2021)
https://doi.org/10.1063/5.0074588
Materials, Surfaces, and Interfaces
Chemomechanical equilibrium at the interface between a simple elastic solid and its liquid phase
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 244701 (2021)
https://doi.org/10.1063/5.0073316
Effect of hydrogen bond donor molecules ethylene glycerol and lactic acid on electrochemical interfaces in choline chloride based-deep eutectic solvents
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 244702 (2021)
https://doi.org/10.1063/5.0073792
Insights into lithium manganese oxide–water interfaces using machine learning potentials
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 155, 244703 (2021)
https://doi.org/10.1063/5.0073449
On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05M NaOH
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 155, 244704 (2021)
https://doi.org/10.1063/5.0073313
Radiative dynamics and delayed emission in pure and doped InP/ZnSe/ZnS quantum dots
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 155, 244705 (2021)
https://doi.org/10.1063/5.0077327
Polymers and Soft Matter
Modeling of effective interactions between ligand coated nanoparticles through symmetry functions
J. Chem. Phys. 155, 244901 (2021)
https://doi.org/10.1063/5.0072272
Modulating internal transition kinetics of responsive macromolecules by collective crowding
J. Chem. Phys. 155, 244902 (2021)
https://doi.org/10.1063/5.0076139
Particle dynamics in viscoelastic media: Effects of non-thermal white noise on barrier crossing rates
J. Chem. Phys. 155, 244903 (2021)
https://doi.org/10.1063/5.0071206
