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PERSPECTIVES
Perspective: Theory of quantum transport in molecular junctions
J. Chem. Phys. 148, 030901 (2018)
https://doi.org/10.1063/1.5003306
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
An atomistic fingerprint algorithm for learning ab initio molecular force fields
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 148, 034101 (2018)
https://doi.org/10.1063/1.5008630
Efficient reactive Brownian dynamics
J. Chem. Phys. 148, 034103 (2018)
https://doi.org/10.1063/1.5009464
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
J. Chem. Phys. 148, 034104 (2018)
https://doi.org/10.1063/1.5010895
Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
J. Chem. Phys. 148, 034106 (2018)
https://doi.org/10.1063/1.5009177
Converging many-body correlation energies by means of sequence extrapolation
J. Chem. Phys. 148, 034107 (2018)
https://doi.org/10.1063/1.5000783
Atoms, Molecules, and Clusters
Formic acid dimers in a nitrogen matrix
J. Chem. Phys. 148, 034301 (2018)
https://doi.org/10.1063/1.5010417
Liquids, Glasses, and Crystals
The Bloch equation with terms induced by an electric field
J. Chem. Phys. 148, 034501 (2018)
https://doi.org/10.1063/1.5008972
Hydrodynamic relaxations in dissipative particle dynamics
J. Chem. Phys. 148, 034503 (2018)
https://doi.org/10.1063/1.4986569
Analysis of the anomalous mean-field like properties of Gaussian core model in terms of entropy
J. Chem. Phys. 148, 034504 (2018)
https://doi.org/10.1063/1.5013644
A reversible transition in liquid Bi under pressure
J. Chem. Phys. 148, 034505 (2018)
https://doi.org/10.1063/1.5001916
Surfaces, Interfaces, and Materials
Plasma CVD of hydrogenated boron-carbon thin films from triethylboron
J. Chem. Phys. 148, 034701 (2018)
https://doi.org/10.1063/1.5006886
Calculation of a solid/liquid surface tension: A methodological study
J. Chem. Phys. 148, 034702 (2018)
https://doi.org/10.1063/1.5008473
Physical origins of temperature continuity at an interface between a crystal and its melt
J. Chem. Phys. 148, 034703 (2018)
https://doi.org/10.1063/1.5004545
Impact of surface energy on the shock properties of granular explosives
J. Chem. Phys. 148, 034704 (2018)
https://doi.org/10.1063/1.5009072
Theoretical study of tetrahedral site occupation by hydrogen in Pd nanoparticles
J. Chem. Phys. 148, 034705 (2018)
https://doi.org/10.1063/1.5005976
Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption
J. Chem. Phys. 148, 034706 (2018)
https://doi.org/10.1063/1.5008982
Polymers and Soft Matter
Ultra-fast relaxation, decoherence, and localization of photoexcited states in π-conjugated polymers
J. Chem. Phys. 148, 034901 (2018)
https://doi.org/10.1063/1.5009393
Continuum percolation of polydisperse rods in quadrupole fields: Theory and simulations
J. Chem. Phys. 148, 034903 (2018)
https://doi.org/10.1063/1.5010979
Biological Molecules and Networks
Markov-state model for CO2 binding with carbonic anhydrase under confinement
J. Chem. Phys. 148, 035101 (2018)
https://doi.org/10.1063/1.5003298
