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ARTICLES
Theoretical Methods and Algorithms
The parameter uncertainty inflation fallacy
J. Chem. Phys. 147, 104102 (2017)
https://doi.org/10.1063/1.4994654
A new insight into diffusional escape from a biased cylindrical trap
J. Chem. Phys. 147, 104103 (2017)
https://doi.org/10.1063/1.5002127
Extended screened exchange functional derived from transcorrelated density functional theory
J. Chem. Phys. 147, 104104 (2017)
https://doi.org/10.1063/1.5001260
Photobleaching of randomly rotating fluorescently decorated particles
J. Chem. Phys. 147, 104105 (2017)
https://doi.org/10.1063/1.4989673
Many-body expansion of the Fock matrix in the fragment molecular orbital method
J. Chem. Phys. 147, 104106 (2017)
https://doi.org/10.1063/1.5001018
Modeling the mechanism of CLN025 beta-hairpin formation
J. Chem. Phys. 147, 104107 (2017)
https://doi.org/10.1063/1.4993207
A thermally driven differential mutation approach for the structural optimization of large atomic systems
J. Chem. Phys. 147, 104108 (2017)
https://doi.org/10.1063/1.4986303
Non-renewal statistics for electron transport in a molecular junction with electron-vibration interaction
J. Chem. Phys. 147, 104109 (2017)
https://doi.org/10.1063/1.4991038
Atoms, Molecules, and Clusters
Re-examination of the Cs2 ground singlet and triplet states
J. Chem. Phys. 147, 104301 (2017)
https://doi.org/10.1063/1.5001481
Near-infrared spectroscopy and anharmonic theory of the H2O+Ar1,2 cation complexes
J. Chem. Phys. 147, 104302 (2017)
https://doi.org/10.1063/1.4998419
Ce in the +4 oxidation state: Anion photoelectron spectroscopy and photodissociation of small CexOyHz− molecules
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 104303 (2017)
https://doi.org/10.1063/1.4996133
Single, double, and triple Auger decays from 1s shake-up states of the oxygen molecule
J. Chem. Phys. 147, 104304 (2017)
https://doi.org/10.1063/1.4996572
Liquids, Glasses, and Crystals
A potential model for sodium chloride solutions based on the TIP4P/2005 water model
J. Chem. Phys. 147, 104501 (2017)
https://doi.org/10.1063/1.5001190
Variation of ionic conductivity in a plastic-crystalline mixture
J. Chem. Phys. 147, 104502 (2017)
https://doi.org/10.1063/1.5001946
Surfaces, Interfaces, and Materials
Liquid bridging of cylindrical colloids in near-critical solvents
J. Chem. Phys. 147, 104701 (2017)
https://doi.org/10.1063/1.4986149
Charge compensation at the interface between the polar NaCl(111) surface and a NaCl aqueous solution
J. Chem. Phys. 147, 104702 (2017)
https://doi.org/10.1063/1.4987019
Magnetic two-dimensional organic topological insulator: Au–1,3,5-triethynylbenzene framework
J. Chem. Phys. 147, 104704 (2017)
https://doi.org/10.1063/1.4991427
An ab initio study of hydroxylated graphane
J. Chem. Phys. 147, 104705 (2017)
https://doi.org/10.1063/1.4986858
Molybdenum disulfide and water interaction parameters
J. Chem. Phys. 147, 104706 (2017)
https://doi.org/10.1063/1.5001264
The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
J. Chem. Phys. 147, 104707 (2017)
https://doi.org/10.1063/1.4997180
The effect of finite pore length on ion structure and charging
J. Chem. Phys. 147, 104708 (2017)
https://doi.org/10.1063/1.4986346
Defects and oxidation of group-III monochalcogenide monolayers
J. Chem. Phys. 147, 104709 (2017)
https://doi.org/10.1063/1.4993639
Polymers and Soft Matter
Biological Molecules and Networks
Non-local effects of point mutations on the stability of a protein module
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 105101 (2017)
https://doi.org/10.1063/1.4999703
Sequence dependent aggregation of peptides and fibril formation
J. Chem. Phys. 147, 105102 (2017)
https://doi.org/10.1063/1.5001517
Mechanisms and rates of nucleation of amyloid fibrils
J. Chem. Phys. 147, 105103 (2017)
https://doi.org/10.1063/1.4995255
