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PERSPECTIVES
Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)
J. Chem. Phys. 153, 020901 (2020)
https://doi.org/10.1063/5.0011599
Atomic force microscopy: Emerging illuminated and operando techniques for solar fuel research
J. Chem. Phys. 153, 020902 (2020)
https://doi.org/10.1063/5.0009858
COMMUNICATIONS
A well-behaved theoretical framework for ReaxFF reactive force fields
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 021102 (2020)
https://doi.org/10.1063/5.0013906
ARTICLES
Theoretical Methods and Algorithms
Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies
J. Chem. Phys. 153, 024102 (2020)
https://doi.org/10.1063/5.0011674
Solvent reaction coordinate for an SN2 reaction
J. Chem. Phys. 153, 024103 (2020)
https://doi.org/10.1063/5.0002766
Pathways for charge transport through material interfaces
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 024104 (2020)
https://doi.org/10.1063/5.0006273
On-the-fly ab initio semiclassical evaluation of vibronic spectra at finite temperature
J. Chem. Phys. 153, 024105 (2020)
https://doi.org/10.1063/5.0013677
A state-specific multireference coupled-cluster method based on the bivariational principle
J. Chem. Phys. 153, 024106 (2020)
https://doi.org/10.1063/5.0009429
Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 024107 (2020)
https://doi.org/10.1063/5.0011973
Recent developments in the PySCF program package
J. Chem. Phys. 153, 024109 (2020)
https://doi.org/10.1063/5.0006074
Polarizable charges in a generalized Born reaction potential
J. Chem. Phys. 153, 024111 (2020)
https://doi.org/10.1063/5.0012022
Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 024112 (2020)
https://doi.org/10.1063/5.0006124
Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
J. Chem. Phys. 153, 024113 (2020)
https://doi.org/10.1063/5.0009106
Plane-wave approach to the exact van der Waals interaction between colloid particles
J. Chem. Phys. 153, 024115 (2020)
https://doi.org/10.1063/5.0011368
Optimal estimates of self-diffusion coefficients from molecular dynamics simulations
J. Chem. Phys. 153, 024116 (2020)
https://doi.org/10.1063/5.0008312
The CECAM electronic structure library and the modular software development paradigm
In Special Collection:
Chemical Physics Software Collection
,
JCP Editors' Choice 2020
,
Electronic Structure Software
J. Chem. Phys. 153, 024117 (2020)
https://doi.org/10.1063/5.0012901
Titratable Martini model for constant pH simulations
J. Chem. Phys. 153, 024118 (2020)
https://doi.org/10.1063/5.0014258
Machine-learning approach for constructing control landscape maps of three-dimensional alignment of asymmetric-top molecules
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 024120 (2020)
https://doi.org/10.1063/5.0012303
Efficient and exact sampling of transition path ensembles on Markovian networks
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 024121 (2020)
https://doi.org/10.1063/5.0012128
Atoms, Molecules, and Clusters
Vibrationally resolved photoemissions of N2 (C3u → B3g) and CO (b3+ → a3) by low-energy electron impacts
J. Chem. Phys. 153, 024301 (2020)
https://doi.org/10.1063/5.0011431
A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum energy structures of neutral water clusters
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 024302 (2020)
https://doi.org/10.1063/5.0009933
The bond dissociation energy of VO measured by resonant three-photon ionization spectroscopy
J. Chem. Phys. 153, 024303 (2020)
https://doi.org/10.1063/5.0014006
Liquids, Glasses, and Crystals
Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models
J. Chem. Phys. 153, 024501 (2020)
https://doi.org/10.1063/5.0012065
Measurement and prediction of kinematic viscosity for linear ethers
J. Chem. Phys. 153, 024502 (2020)
https://doi.org/10.1063/5.0007591
Modeling the dielectric constants of crystals using machine learning
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 024503 (2020)
https://doi.org/10.1063/5.0013136
Evidence for laser-induced homogeneous oriented ice nucleation revealed via pulsed x-ray diffraction
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 024504 (2020)
https://doi.org/10.1063/5.0006100
Surfaces, Interfaces, and Materials
Charge reactions on crystalline/amorphous lanthanum nickel oxide cocatalyst modified hematite photoanode
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 024701 (2020)
https://doi.org/10.1063/5.0012298
Facile and quantitative estimation of strain in nanobubbles with arbitrary symmetry in 2D semiconductors verified using hyperspectral nano-optical imaging
In Special Collection:
2D Materials
J. Chem. Phys. 153, 024702 (2020)
https://doi.org/10.1063/5.0012817
Gamma-phase CsPbBr3 perovskite nanocrystals/polymethyl methacrylate electrospun nanofibrous membranes with superior photo-catalytic property
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 024703 (2020)
https://doi.org/10.1063/5.0012938
Stability of pinned surface nanobubbles against expansion: Insights from theory and simulation
J. Chem. Phys. 153, 024704 (2020)
https://doi.org/10.1063/5.0013223
Surface defect passivation of Ta3N5 photoanode via pyridine grafting for enhanced photoelectrochemical performance
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 024705 (2020)
https://doi.org/10.1063/5.0012873
Reddish GaN:ZnO photoelectrode for improved photoelectrochemical solar water splitting
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 024706 (2020)
https://doi.org/10.1063/5.0010722
Visible-light photocatalysis and charge carrier dynamics of elemental crystalline red phosphorus
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 153, 024707 (2020)
https://doi.org/10.1063/5.0013142
Polymers and Soft Matter
Critical behavior of charge-regulated macro-ions
J. Chem. Phys. 153, 024901 (2020)
https://doi.org/10.1063/5.0011623
Biological Molecules and Networks
Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworks
J. Chem. Phys. 153, 025101 (2020)
https://doi.org/10.1063/5.0008304
A two-step biopolymer nucleation model shows a nonequilibrium critical point
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 025102 (2020)
https://doi.org/10.1063/5.0009394