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Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment
How to determine solubility in binary mixtures from neutron scattering data: The case of methane and water
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Analysis of the classical trajectory treatment of photon dynamics for polaritonic phenomena
In Special Collection:
Advances in Modeling Plasmonic Systems
J. Chem. Phys. 156, 054101 (2022)
https://doi.org/10.1063/5.0079379
Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes
J. Chem. Phys. 156, 054102 (2022)
https://doi.org/10.1063/5.0077770
Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storage
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 054103 (2022)
https://doi.org/10.1063/5.0075994
Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories
J. Chem. Phys. 156, 054104 (2022)
https://doi.org/10.1063/5.0079046
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 054105 (2022)
https://doi.org/10.1063/5.0078795
Dynamic toroidizability as ubiquitous property of atoms and molecules in optical electric fields
J. Chem. Phys. 156, 054106 (2022)
https://doi.org/10.1063/5.0082731
A flexible approach to vibrational perturbation theory using sparse matrix methods
J. Chem. Phys. 156, 054107 (2022)
https://doi.org/10.1063/5.0080892
Symmetry-specific orientational order parameters for complex structures
J. Chem. Phys. 156, 054108 (2022)
https://doi.org/10.1063/5.0076915
Elucidating the solution structure of the K-means cost function using energy landscape theory
J. Chem. Phys. 156, 054109 (2022)
https://doi.org/10.1063/5.0078793
Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 054112 (2022)
https://doi.org/10.1063/5.0076493
Probing chirality across the electromagnetic spectrum with the full semi-classical light–matter interaction
J. Chem. Phys. 156, 054113 (2022)
https://doi.org/10.1063/5.0077502
A general method for the development of diabatic spin–orbit models for multi-electron systems
J. Chem. Phys. 156, 054115 (2022)
https://doi.org/10.1063/5.0078908
Optimizing reaction coordinate by flux maximization in the transition path ensemble
J. Chem. Phys. 156, 054117 (2022)
https://doi.org/10.1063/5.0079390
Enhancing particle transport in deformable micro-channels
J. Chem. Phys. 156, 054118 (2022)
https://doi.org/10.1063/5.0080125
Mechanism for the rare fluctuation that powers protein conformational change
J. Chem. Phys. 156, 054119 (2022)
https://doi.org/10.1063/5.0077444
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Unexplained dissociation pathways of two-body fragmentation of methane dication
J. Chem. Phys. 156, 054301 (2022)
https://doi.org/10.1063/5.0079851
Photodissociation dynamics of CO2 + hv → CO(X1Σ+) + O(1D2) via the 3P1Πu state
J. Chem. Phys. 156, 054302 (2022)
https://doi.org/10.1063/5.0081489
ThAu2−, ThAu2O−, and ThAuOH− anions: Photoelectron spectroscopic and theoretical characterization
J. Chem. Phys. 156, 054305 (2022)
https://doi.org/10.1063/5.0079795
Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide
J. Chem. Phys. 156, 054306 (2022)
https://doi.org/10.1063/5.0079283
Isomerization of hydrogen cyanide and hydrogen isocyanide in a cluster environment: quantum chemical study
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 054307 (2022)
https://doi.org/10.1063/5.0077000
Cryo kinetics of N2 adsorption onto bimetallic rhodium–iron clusters in isolation
J. Chem. Phys. 156, 054308 (2022)
https://doi.org/10.1063/5.0075286
Liquids, Glasses, and Crystals
Thermodynamic or density scaling of the electrical conductivity of molten salts
J. Chem. Phys. 156, 054501 (2022)
https://doi.org/10.1063/5.0079796
How to determine solubility in binary mixtures from neutron scattering data: The case of methane and water
In Special Collection:
JCP Editors' Choice 2022
J. Chem. Phys. 156, 054502 (2022)
https://doi.org/10.1063/5.0077912
How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of homogeneous crystal nucleation
In Special Collection:
Fluids Meet Solids
J. Chem. Phys. 156, 054503 (2022)
https://doi.org/10.1063/5.0079702
Materials, Surfaces, and Interfaces
Nonlinear optical limiting property and carrier dynamics in tin phthalocyanine porous organic frameworks
J. Chem. Phys. 156, 054702 (2022)
https://doi.org/10.1063/5.0079369
Biexciton and trion dynamics in InP/ZnSe/ZnS quantum dots
J. Chem. Phys. 156, 054703 (2022)
https://doi.org/10.1063/5.0082223
Microdroplets can act as electrochemical cells
J. Chem. Phys. 156, 054705 (2022)
https://doi.org/10.1063/5.0078281
Temperature dependence of Fano resonances in CrPS4
In Special Collection:
Transport of Charge and Energy in Low-Dimensional Materials
J. Chem. Phys. 156, 054707 (2022)
https://doi.org/10.1063/5.0079298
Role of ripples in altering the electronic and chemical properties of graphene
J. Chem. Phys. 156, 054708 (2022)
https://doi.org/10.1063/5.0073701
Chemical Physics Software
Fast estimation of ion-pairing for screening electrolytes: A cluster can approximate a bulk liquid
J. Chem. Phys. 156, 054801 (2022)
https://doi.org/10.1063/5.0077013
Polymers and Soft Matter
Inverse design of two-dimensional structure by self-assembly of patchy particles
J. Chem. Phys. 156, 054901 (2022)
https://doi.org/10.1063/5.0072234
Block copolymer self-assembly: Melt and solution by molecular density functional theory
J. Chem. Phys. 156, 054902 (2022)
https://doi.org/10.1063/5.0069883
Biological Molecules and Networks
Distinguishing islet amyloid polypeptide fibril structures with infrared isotope-label spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 055101 (2022)
https://doi.org/10.1063/5.0082322
Probing functional conformation-state fluctuation dynamics in recognition binding between calmodulin and target peptide
In Special Collection:
The Ever-Expanding Optics of Single-Molecules and Nanoparticles
J. Chem. Phys. 156, 055102 (2022)
https://doi.org/10.1063/5.0074277
LETTERS TO THE EDITOR
Notes
High-resolution laser spectroscopy of the trans- and cis-1-vinylpropargyl radicals
J. Chem. Phys. 156, 056101 (2022)
https://doi.org/10.1063/5.0078580
