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Practical guide to replica exchange transition interface sampling and forward flux sampling
Tailoring nanoporous graphene via machine learning: Predicting probabilities and formation times of arbitrary nanopore shapes
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
PERSPECTIVES
Practical guide to replica exchange transition interface sampling and forward flux sampling
J. Chem. Phys. 156, 200901 (2022)
https://doi.org/10.1063/5.0080053
COMMUNICATIONS
Fluorescent molecular rotor probes nanosecond viscosity changes
J. Chem. Phys. 156, 201101 (2022)
https://doi.org/10.1063/5.0092248
The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory
J. Chem. Phys. 156, 201102 (2022)
https://doi.org/10.1063/5.0091715
Photo-oxygenation of water media using photoactive plasmonic nanocomposites
J. Chem. Phys. 156, 201103 (2022)
https://doi.org/10.1063/5.0094408
Computing x-ray absorption spectra from linear-response particles atop optimized holes
J. Chem. Phys. 156, 201104 (2022)
https://doi.org/10.1063/5.0092987
ARTICLES
Theoretical Methods and Algorithms
Grid inhomogeneous solvation theory for cross-solvation in rigid solvents
J. Chem. Phys. 156, 204101 (2022)
https://doi.org/10.1063/5.0087549
Machine learning accelerated random structure searching: Application to yttrium superhydrides
J. Chem. Phys. 156, 204102 (2022)
https://doi.org/10.1063/5.0085173
λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 204103 (2022)
https://doi.org/10.1063/5.0091592
A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions
J. Chem. Phys. 156, 204104 (2022)
https://doi.org/10.1063/5.0090447
Detailed balance for particle models of reversible reactions in bounded domains
J. Chem. Phys. 156, 204105 (2022)
https://doi.org/10.1063/5.0085296
OptiBoost: A method for choosing a safe and efficient boost for the bond-boost method in accelerated molecular dynamics simulations with hyperdynamics
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 204107 (2022)
https://doi.org/10.1063/5.0088521
Atom typing using graph representation learning: How do models learn chemistry?
J. Chem. Phys. 156, 204108 (2022)
https://doi.org/10.1063/5.0095008
Machine learning for a finite size correction in periodic coupled cluster theory calculations
J. Chem. Phys. 156, 204109 (2022)
https://doi.org/10.1063/5.0086580
2D electronic-vibrational spectroscopy with classical trajectories
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 204110 (2022)
https://doi.org/10.1063/5.0090868
Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen
J. Chem. Phys. 156, 204111 (2022)
https://doi.org/10.1063/5.0079487
Nonlocal hydrodynamic model for gravity-driven transport in nanochannels
J. Chem. Phys. 156, 204112 (2022)
https://doi.org/10.1063/5.0089447
Revealing the exotic structure of molecules in strong magnetic fields
J. Chem. Phys. 156, 204113 (2022)
https://doi.org/10.1063/5.0092520
Local electronic structure analysis by ab initio elongation method: A benchmark using DNA block polymers
J. Chem. Phys. 156, 204114 (2022)
https://doi.org/10.1063/5.0087726
Unified theory of atom-centered representations and message-passing machine-learning schemes
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 204115 (2022)
https://doi.org/10.1063/5.0087042
Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 204116 (2022)
https://doi.org/10.1063/5.0091124
Adiabatic electronic flux in molecules and in condensed matter
J. Chem. Phys. 156, 204118 (2022)
https://doi.org/10.1063/5.0087883
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity
J. Chem. Phys. 156, 204119 (2022)
https://doi.org/10.1063/5.0089412
A reduced cost four-component relativistic coupled cluster method based on natural spinors
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 204120 (2022)
https://doi.org/10.1063/5.0085932
Orbital contraction and covalent bonding
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 204122 (2022)
https://doi.org/10.1063/5.0090196
Advanced Experimental Techniques
Protein conformational changes and protonation dynamics probed by a single shot using quantum-cascade-laser-based IR spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 204201 (2022)
https://doi.org/10.1063/5.0088526
Atoms, Molecules, and Clusters
Melamine self-assembly and dehydrogenation on Ag(111) studied by tip-enhanced Raman spectroscopy
J. Chem. Phys. 156, 204301 (2022)
https://doi.org/10.1063/5.0091353
A computational inspection of the dissociation energy of mid-sized organic dimers
J. Chem. Phys. 156, 204303 (2022)
https://doi.org/10.1063/5.0093557
Defining the temperature of an isolated molecule
J. Chem. Phys. 156, 204304 (2022)
https://doi.org/10.1063/5.0090205
Infrared spectroscopy of ions and ionic clusters upon ionization of ethane in helium droplets
J. Chem. Phys. 156, 204306 (2022)
https://doi.org/10.1063/5.0091819
The nuclear-spin-forbidden rovibrational transitions of water from first principles
J. Chem. Phys. 156, 204307 (2022)
https://doi.org/10.1063/5.0090771
Electronic densities and valence bond wave functions
In Special Collection:
Nature of the Chemical Bond
J. Chem. Phys. 156, 204310 (2022)
https://doi.org/10.1063/5.0094554
Rotational excitation of NS+ by H2 revisited: A new global potential energy surface and rate coefficients
J. Chem. Phys. 156, 204311 (2022)
https://doi.org/10.1063/5.0089745
How do external forces related to mass and charge affect the structures and dynamics of an ionic liquid?
J. Chem. Phys. 156, 204312 (2022)
https://doi.org/10.1063/5.0091322
Liquids, Glasses, and Crystals
Ionic mobility driven by correlated van der Waals and electrostatic forces
J. Chem. Phys. 156, 204501 (2022)
https://doi.org/10.1063/5.0088835
Nuclear quantum effects on the dynamics and glass behavior of a monatomic liquid with two liquid states
In Special Collection:
Slow Dynamics
J. Chem. Phys. 156, 204502 (2022)
https://doi.org/10.1063/5.0087680
Comparing machine learning techniques for predicting glassy dynamics
J. Chem. Phys. 156, 204503 (2022)
https://doi.org/10.1063/5.0088581
Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs3H(SeO4)2 and Cs3D(SeO4)2
J. Chem. Phys. 156, 204504 (2022)
https://doi.org/10.1063/5.0088230
Phonon transport properties of particulate physical gels
J. Chem. Phys. 156, 204505 (2022)
https://doi.org/10.1063/5.0090233
Materials, Surfaces, and Interfaces
DFT investigations of KTiOPO4Mx (M = K, Na, and Li) anodes for alkali-ion battery
J. Chem. Phys. 156, 204702 (2022)
https://doi.org/10.1063/5.0090071
Tailoring nanoporous graphene via machine learning: Predicting probabilities and formation times of arbitrary nanopore shapes
In Special Collection:
2022 JCP Emerging Investigators Special Collection
J. Chem. Phys. 156, 204703 (2022)
https://doi.org/10.1063/5.0089469
Plasmon-driven oxidative coupling of aniline-derivative adsorbates: A comparative study of para-ethynylaniline and para-mercaptoaniline
In Special Collection:
Plasmon-Driven Energy Conversion
J. Chem. Phys. 156, 204705 (2022)
https://doi.org/10.1063/5.0094890
Temporal and chirp effects of laser pulses on the spectral line shape in sum-frequency generation vibrational spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 204706 (2022)
https://doi.org/10.1063/5.0088506
Chemical Physics Software
Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 204801 (2022)
https://doi.org/10.1063/5.0090482
Polymers and Soft Matter
Biased-angle effect on diffusion dynamics and phase separation in anisotropic active particle system
J. Chem. Phys. 156, 204901 (2022)
https://doi.org/10.1063/5.0090427
Sequential snapping and pathways in a mechanical metamaterial
In Special Collection:
Memory Formation
J. Chem. Phys. 156, 204902 (2022)
https://doi.org/10.1063/5.0087863
Polymer informatics for QSPR prediction of tensile mechanical properties. Case study: Strength at break
In Special Collection:
Chemical Design by Artificial Intelligence
J. Chem. Phys. 156, 204903 (2022)
https://doi.org/10.1063/5.0087392
Biological Molecules and Networks
Molecular mechanisms of light harvesting in the minor antenna CP29 in near-native membrane lipidic environment
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 205101 (2022)
https://doi.org/10.1063/5.0087898
Xanthophyll-cycle based model of the rapid photoprotection of Nannochloropsis in response to regular and irregular light/dark sequences
In Special Collection:
Photosynthetic Light-Harvesting and Energy Conversion
J. Chem. Phys. 156, 205102 (2022)
https://doi.org/10.1063/5.0089335
Femtosecond-to-millisecond mid-IR spectroscopy of photoactive yellow protein uncovers structural micro-transitions of the chromophore’s protonation mechanism
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 156, 205103 (2022)
https://doi.org/10.1063/5.0091918
LETTERS TO THE EDITOR
Notes
Errata
Erratum: “Phase stability of colloidal mixtures of spheres and rods” [J. Chem. Phys. 154, 204906 (2021)]
J. Chem. Phys. 156, 209902 (2022)
https://doi.org/10.1063/5.0097540
