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PERSPECTIVES
More than little fragments of matter: Electronic and molecular structures of clusters
J. Chem. Phys. 154, 200901 (2021)
https://doi.org/10.1063/5.0054222
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 204101 (2021)
https://doi.org/10.1063/5.0046853
Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 204102 (2021)
https://doi.org/10.1063/5.0050680
The accelerated weight histogram method for alchemical free energy calculations
J. Chem. Phys. 154, 204103 (2021)
https://doi.org/10.1063/5.0044352
Crowding breaks the forward/backward symmetry of transition times in biased random walks
J. Chem. Phys. 154, 204104 (2021)
https://doi.org/10.1063/5.0053634
F-cluster: Reaction-induced spin correlation in multi-radical systems
J. Chem. Phys. 154, 204105 (2021)
https://doi.org/10.1063/5.0052573
Efficient sampling of thermal averages of interacting quantum particle systems with random batches
J. Chem. Phys. 154, 204106 (2021)
https://doi.org/10.1063/5.0047437
A fast spectral method for electrostatics in doubly periodic slit channels
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 154, 204107 (2021)
https://doi.org/10.1063/5.0044677
Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction
J. Chem. Phys. 154, 204108 (2021)
https://doi.org/10.1063/5.0044163
Toward quantum Monte Carlo forces on heavier ions: Scaling properties
J. Chem. Phys. 154, 204111 (2021)
https://doi.org/10.1063/5.0052266
A reformulation of time-dependent Kohn–Sham theory in terms of the second time derivative of the density
J. Chem. Phys. 154, 204112 (2021)
https://doi.org/10.1063/5.0039962
Advanced Experimental Techniques
Depth distributions of signaling molecules in Pseudomonas aeruginosa biofilms mapped by confocal Raman microscopy
In Special Collection:
Chemical Imaging
J. Chem. Phys. 154, 204201 (2021)
https://doi.org/10.1063/5.0052785
Atoms, Molecules, and Clusters
Cubic aromaticity in ligand-stabilized doped Au superatoms
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 154, 204303 (2021)
https://doi.org/10.1063/5.0050127
Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 204305 (2021)
https://doi.org/10.1063/5.0045830
Liquids, Glasses, and Crystals
Ammonium fluoride’s analogy to ice: Possibilities and limitations
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 204501 (2021)
https://doi.org/10.1063/5.0048516
Ab initio molecular dynamics study on energy relaxation path of hydrogen-bonded OH vibration in bulk water
J. Chem. Phys. 154, 204502 (2021)
https://doi.org/10.1063/5.0050078
Understanding simple liquids through statistical and deep learning approaches
J. Chem. Phys. 154, 204503 (2021)
https://doi.org/10.1063/5.0046226
Materials, Surfaces, and Interfaces
Mechanistic insights into carbon–carbon coupling on NiAu and PdAu single-atom alloys
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 204701 (2021)
https://doi.org/10.1063/5.0048977
Hydration of a small protein under carbon nanotube confinement: Adsorbed substates induce selective separation of the dynamical response
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 204702 (2021)
https://doi.org/10.1063/5.0047078
Binding and stability of MgO monomers on anatase TiO2(101)
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 204703 (2021)
https://doi.org/10.1063/5.0047521
Electrostatic gating of ion transport in carbon nanotube porins: A modeling study
J. Chem. Phys. 154, 204704 (2021)
https://doi.org/10.1063/5.0049550
The fate of compound with AgF2:AgO stoichiometry—A theoretical study
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 204705 (2021)
https://doi.org/10.1063/5.0049707
Response of free-standing graphene monolayer exposed to ultrashort intense XUV pulse from free-electron laser
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 204706 (2021)
https://doi.org/10.1063/5.0041261
Polymers and Soft Matter
Lateral depletion effect on two-dimensional ordering of bacteriorhodopsins in a lipid bilayer: A theoretical study based on a binary hard-disk model
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 204904 (2021)
https://doi.org/10.1063/5.0044399
Gas–liquid phase transition in a binary mixture with an interaction that creates constant density profiles
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 204905 (2021)
https://doi.org/10.1063/5.0048784
Phase stability of colloidal mixtures of spheres and rods
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 204906 (2021)
https://doi.org/10.1063/5.0048809
LETTERS TO THE EDITOR
Errata
Publisher’s Note: “On the time-dependent electrolyte Seebeck effect” [J. Chem. Phys. 154, 164511 (2021)]
J. Chem. Phys. 154, 209901 (2021)
https://doi.org/10.1063/5.0055838
