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PERSPECTIVES
Thermodynamic uncertainty relation to assess biological processes
J. Chem. Phys. 154, 130901 (2021)
https://doi.org/10.1063/5.0043671
COMMUNICATIONS
Spin contamination in MP2 and CC2, a surprising issue
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 131101 (2021)
https://doi.org/10.1063/5.0044362
Highly efficient Co single-atom catalyst for epoxidation of plant oils
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 131103 (2021)
https://doi.org/10.1063/5.0046166
Fast periodic Gaussian density fitting by range separation
J. Chem. Phys. 154, 131104 (2021)
https://doi.org/10.1063/5.0046617
Highly active and stable Ir nanoclusters derived from Ir1/MgAl2O4 single-atom catalysts
J. Chem. Phys. 154, 131105 (2021)
https://doi.org/10.1063/5.0048565
ARTICLES
Theoretical Methods and Algorithms
Calculation of self-diffusion coefficients in supercritical carbon dioxide using mean force kinetic theory
J. Chem. Phys. 154, 134101 (2021)
https://doi.org/10.1063/5.0045211
A critical analysis of least-squares tensor hypercontraction applied to MP3
J. Chem. Phys. 154, 134102 (2021)
https://doi.org/10.1063/5.0038764
An exact solution in the theory of fluorescence resonance energy transfer with vibrational relaxation
J. Chem. Phys. 154, 134104 (2021)
https://doi.org/10.1063/5.0045008
Reweighting non-equilibrium steady-state dynamics along collective variables
J. Chem. Phys. 154, 134105 (2021)
https://doi.org/10.1063/5.0042972
Dataset of noncovalent intermolecular interaction energy curves for 24 small high-spin open-shell dimers
J. Chem. Phys. 154, 134106 (2021)
https://doi.org/10.1063/5.0043793
An electrostatic energy-based charge model for molecular dynamics simulation
J. Chem. Phys. 154, 134107 (2021)
https://doi.org/10.1063/5.0043707
Enhancement of entanglement concentration using catalysts
In Special Collection:
Quantum Light
J. Chem. Phys. 154, 134108 (2021)
https://doi.org/10.1063/5.0044389
Modeling the α- and β-resorcinol phase boundary via combination of density functional theory and density functional tight-binding
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 134109 (2021)
https://doi.org/10.1063/5.0044385
Evolutionary optimization of light-matter coupling in open plasmonic cavities
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 134110 (2021)
https://doi.org/10.1063/5.0042056
State predictive information bottleneck
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 154, 134111 (2021)
https://doi.org/10.1063/5.0038198
Thermally activated delayed fluorescence: A critical assessment of environmental effects on the singlet–triplet energy gap
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 134112 (2021)
https://doi.org/10.1063/5.0042058
Stochastic evaluation of fourth-order many-body perturbation energies
J. Chem. Phys. 154, 134114 (2021)
https://doi.org/10.1063/5.0047798
Quantum computation of dominant products in lithium–sulfur batteries
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 134115 (2021)
https://doi.org/10.1063/5.0044068
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
How to create giant Dzyaloshinskii–Moriya interactions? Analytical derivation and ab initio calculations on model dicopper(II) complexes
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 134301 (2021)
https://doi.org/10.1063/5.0045569
Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)
J. Chem. Phys. 154, 134302 (2021)
https://doi.org/10.1063/5.0044703
Bimodal velocity and size distributions of pulsed superfluid helium droplet beams
J. Chem. Phys. 154, 134303 (2021)
https://doi.org/10.1063/5.0047158
Unidirectional coherent energy transport via conjugated oligo(p-phenylene) chains
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 134304 (2021)
https://doi.org/10.1063/5.0046932
Intramolecular O—H⋯S hydrogen bonding in threefold symmetry: Line broadening dynamics from ultrafast 2DIR-spectroscopy and ab initio calculations
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 134305 (2021)
https://doi.org/10.1063/5.0047885
Coupled nuclear and electron dynamics in the vicinity of a conical intersection
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 134306 (2021)
https://doi.org/10.1063/5.0041365
State-resolved rotational distributions and collision dynamics of CO molecules made in a tunable optical centrifuge
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 134307 (2021)
https://doi.org/10.1063/5.0038372
Ultraviolet photodissociation of gas-phase iron pentacarbonyl probed with ultrafast infrared spectroscopy
J. Chem. Phys. 154, 134308 (2021)
https://doi.org/10.1063/5.0041074
Liquids, Glasses, and Crystals
Solid–liquid coexistence of neon, argon, krypton, and xenon studied by simulations
J. Chem. Phys. 154, 134501 (2021)
https://doi.org/10.1063/5.0045398
An ultrafast vibrational study of dynamical heterogeneity in the protic ionic liquid ethyl-ammonium nitrate. I. Room temperature dynamics
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 134502 (2021)
https://doi.org/10.1063/5.0044822
Glass polyamorphism in gallium: Two amorphous solid states and their transformation on the potential energy landscape
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 134503 (2021)
https://doi.org/10.1063/5.0038058
Detailed crystallographic analysis of the ice V to ice XIII hydrogen-ordering phase transition
J. Chem. Phys. 154, 134504 (2021)
https://doi.org/10.1063/5.0045443
Interatomic potential parameterization using particle swarm optimization: Case study of glassy silica
J. Chem. Phys. 154, 134505 (2021)
https://doi.org/10.1063/5.0041183
Molecular fluid flow in MoS2 nanoporous membranes and hydrodynamics interactions
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 134506 (2021)
https://doi.org/10.1063/5.0039963
Materials, Surfaces, and Interfaces
Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 134701 (2021)
https://doi.org/10.1063/5.0046440
New boron nitride monolith phases from high-pressure compression of double-walled boron nitride nanotubes
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 134702 (2021)
https://doi.org/10.1063/5.0044210
Dynamic and weak electric double layers in ultrathin nanopores
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 134703 (2021)
https://doi.org/10.1063/5.0048011
Accuracy trade-off between one-electron and excitonic spectra of cuprous halides in first-principles calculations
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 134704 (2021)
https://doi.org/10.1063/5.0043999
Temperature induced dynamics of water confined between graphene and MoS2
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 134705 (2021)
https://doi.org/10.1063/5.0044123
Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 134706 (2021)
https://doi.org/10.1063/5.0048104
Enhanced electro-osmosis in propylene carbonate salt solutions
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 134707 (2021)
https://doi.org/10.1063/5.0044402
Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K–Cu compounds
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 134708 (2021)
https://doi.org/10.1063/5.0045606
Polymers and Soft Matter
Phase behavior and percolation in mixed patchy colloids
J. Chem. Phys. 154, 134901 (2021)
https://doi.org/10.1063/5.0039287
Bayesian unsupervised learning reveals hidden structure in concentrated electrolytes
J. Chem. Phys. 154, 134902 (2021)
https://doi.org/10.1063/5.0039617
Biological Molecules and Networks
Toward photoswitchable electronic pre-resonance stimulated Raman probes
In Special Collection:
JCP Editors' Choice 2021
,
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 154, 135102 (2021)
https://doi.org/10.1063/5.0043791
Assessing the sequence dependence of pyrimidine–pyrimidone (6–4) photoproduct in a duplex double-stranded DNA: A pitfall for microsecond range simulation
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 135103 (2021)
https://doi.org/10.1063/5.0041332