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Near-unity photoluminescence quantum yield in inorganic perovskite nanocrystals by metal-ion doping
Compressed intramolecular dispersion interactions
Interpreting the chemical mechanism in SERS using a Raman bond model
Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations
An analysis of radical diffusion in ionic liquids in terms of free volume theory
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
Photoemission core level binding energies from multiple sized nanoparticles on the same support: TiO2(110)/Au
The effect of obstacles in multi-site protein target search with DNA looping
EDITORIALS
Special topic on dynamics of open quantum systems
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 152, 020401 (2020)
https://doi.org/10.1063/1.5142731
PERSPECTIVES
Near-unity photoluminescence quantum yield in inorganic perovskite nanocrystals by metal-ion doping
J. Chem. Phys. 152, 020902 (2020)
https://doi.org/10.1063/1.5131807
COMMUNICATIONS
Ultrafast excited-state proton transfer dynamics in dihalogenated non-fluorescent and fluorescent GFP chromophores
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 021101 (2020)
https://doi.org/10.1063/1.5138666
Analytical classical density functionals from an equation learning network
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 152, 021102 (2020)
https://doi.org/10.1063/1.5135919
ARTICLES
Theoretical Methods and Algorithms
Adaptive Markov state model estimation using short reseeding trajectories
J. Chem. Phys. 152, 024103 (2020)
https://doi.org/10.1063/1.5142457
Dissipation and dynamics in ultrafast intersystem crossings
J. Chem. Phys. 152, 024104 (2020)
https://doi.org/10.1063/1.5125005
Use of the complete basis set limit for computing highly accurate ab initio dipole moments
J. Chem. Phys. 152, 024105 (2020)
https://doi.org/10.1063/1.5135931
Quantum momentum distribution and quantum entanglement in the deep tunneling regime
J. Chem. Phys. 152, 024106 (2020)
https://doi.org/10.1063/1.5133053
Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations
J. Chem. Phys. 152, 024109 (2020)
https://doi.org/10.1063/1.5124923
Bayesian counting of photobleaching steps with physical priors
J. Chem. Phys. 152, 024110 (2020)
https://doi.org/10.1063/1.5132957
An accelerated linear method for optimizing non-linear wavefunctions in variational Monte Carlo
J. Chem. Phys. 152, 024111 (2020)
https://doi.org/10.1063/1.5125803
Compressed intramolecular dispersion interactions
J. Chem. Phys. 152, 024112 (2020)
https://doi.org/10.1063/1.5126716
Shadow Hamiltonian in classical NVE molecular dynamics simulations: A path to long time stability
J. Chem. Phys. 152, 024114 (2020)
https://doi.org/10.1063/1.5139708
Binuclear Mn oxo complex as a self-contained photocatalyst in water-splitting cycle: Role of additional Mn oxides as a buffer of electrons and protons
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 152, 024115 (2020)
https://doi.org/10.1063/1.5139065
Evaluation of the AMOEBA force field for simulating metal halide perovskites in the solid state and in solution
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 152, 024117 (2020)
https://doi.org/10.1063/1.5131790
Orbital localization error of density functional theory in shear properties of vanadium and niobium
J. Chem. Phys. 152, 024118 (2020)
https://doi.org/10.1063/1.5136052
Electrostatic interactions between spheroidal dielectric particles
J. Chem. Phys. 152, 024121 (2020)
https://doi.org/10.1063/1.5129756
Techniques for high-performance construction of Fock matrices
J. Chem. Phys. 152, 024122 (2020)
https://doi.org/10.1063/1.5129452
Parameter-free coordination numbers for solutions and interfaces
J. Chem. Phys. 152, 024124 (2020)
https://doi.org/10.1063/1.5135696
Interpreting the chemical mechanism in SERS using a Raman bond model
J. Chem. Phys. 152, 024126 (2020)
https://doi.org/10.1063/1.5138204
Numerical assessment for accuracy and GPU acceleration of TD-DMRG time evolution schemes
In Special Collection:
JCP Editors' Choice 2019
J. Chem. Phys. 152, 024127 (2020)
https://doi.org/10.1063/1.5135363
Atoms, Molecules, and Clusters
Dissociative recombination of N2H+ ions with electrons in the temperature range of 80–350 K
J. Chem. Phys. 152, 024301 (2020)
https://doi.org/10.1063/1.5128330
Sulfurous and sulfonic acids: Predicting the infrared spectrum and setting the surface straight
J. Chem. Phys. 152, 024302 (2020)
https://doi.org/10.1063/1.5133954
O2 activation by AuAg clusters on a defective (100)MgO surface
J. Chem. Phys. 152, 024303 (2020)
https://doi.org/10.1063/1.5129462
Measurement of sub-2 nm stable clusters during silane pyrolysis in a furnace aerosol reactor
J. Chem. Phys. 152, 024304 (2020)
https://doi.org/10.1063/1.5124996
Vibrational states of deuterated trans- and cis-formic acid: DCOOH, HCOOD, and DCOOD
J. Chem. Phys. 152, 024305 (2020)
https://doi.org/10.1063/1.5135571
Liquids, Glasses, and Crystals
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 152, 024501 (2020)
https://doi.org/10.1063/1.5124448
An analysis of radical diffusion in ionic liquids in terms of free volume theory
J. Chem. Phys. 152, 024502 (2020)
https://doi.org/10.1063/1.5138130
How methane hydrate recovers at very high pressure the hexagonal ice structure
J. Chem. Phys. 152, 024504 (2020)
https://doi.org/10.1063/1.5129617
Non-monotonic response of a sheared magnetic liquid crystal to a continuously increasing external field
J. Chem. Phys. 152, 024505 (2020)
https://doi.org/10.1063/1.5126398
Surfaces, Interfaces, and Materials
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
J. Chem. Phys. 152, 024703 (2020)
https://doi.org/10.1063/1.5131575
Filter function of graphene oxide: Trapping perfluorinated molecules
J. Chem. Phys. 152, 024704 (2020)
https://doi.org/10.1063/1.5132751
Highly sensitive pressure and temperature induced SPP resonance shift at gold nanohole arrays
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 024705 (2020)
https://doi.org/10.1063/1.5131206
Improved description of hematite surfaces by the SCAN functional
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 024706 (2020)
https://doi.org/10.1063/1.5134951
Chemical interface damping for propagating surface plasmon polaritons in gold nanostripes
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 024707 (2020)
https://doi.org/10.1063/1.5133958
Water diffusion in rough carbon nanotubes
J. Chem. Phys. 152, 024708 (2020)
https://doi.org/10.1063/1.5129394
Photoemission core level binding energies from multiple sized nanoparticles on the same support: TiO2(110)/Au
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 024709 (2020)
https://doi.org/10.1063/1.5135760
Synergetic effect on catalytic activity and charge transfer in Pt-Pd bimetallic model catalysts prepared by atomic layer deposition
In Special Collection:
Catalytic Properties of Model Supported Nanoparticles
J. Chem. Phys. 152, 024710 (2020)
https://doi.org/10.1063/1.5128740
Polymers and Soft Matter
Dynamic broadening alters triplet extinction coefficients in fluorene oligomers and polymers
J. Chem. Phys. 152, 024901 (2020)
https://doi.org/10.1063/1.5132798
Micro- to macro-phase separation transition in sequence-defined coacervates
J. Chem. Phys. 152, 024902 (2020)
https://doi.org/10.1063/1.5140756
Non-Gaussian subdiffusion of single-molecule tracers in a hydrated polymer network
J. Chem. Phys. 152, 024903 (2020)
https://doi.org/10.1063/1.5128743
Kinetics of photo-isomerization of azobenzene containing surfactants
J. Chem. Phys. 152, 024904 (2020)
https://doi.org/10.1063/1.5135913
Biological Molecules and Networks
The effect of obstacles in multi-site protein target search with DNA looping
J. Chem. Phys. 152, 025101 (2020)
https://doi.org/10.1063/1.5135917
