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Communication: Adiabatic quantum trajectory capture for cold and ultra-cold chemical reactions
J. Chem. Phys. 149, 021101 (2018)
https://doi.org/10.1063/1.5041091
ARTICLES
Theoretical Methods and Algorithms
Adaptive resolution molecular dynamics technique: Down to the essential
J. Chem. Phys. 149, 024104 (2018)
https://doi.org/10.1063/1.5031206
State-interaction pair-density functional theory
J. Chem. Phys. 149, 024106 (2018)
https://doi.org/10.1063/1.5036727
Atoms, Molecules, and Clusters
Laser-induced fluorescence detection of the elusive SiCF free radical
J. Chem. Phys. 149, 024301 (2018)
https://doi.org/10.1063/1.5040473
Rovibrational analysis of c-SiC2H2: Further evidence for out-of-plane bending issues in correlated methods
J. Chem. Phys. 149, 024303 (2018)
https://doi.org/10.1063/1.5043166
Structures and spectroscopy of the ammonia eicosamer, (NH3)n=20
J. Chem. Phys. 149, 024304 (2018)
https://doi.org/10.1063/1.5031790
Accurate rovibrational energies of ozone isotopologues up to J = 10 utilizing artificial neural networks
J. Chem. Phys. 149, 024307 (2018)
https://doi.org/10.1063/1.5036602
Liquids, Glasses, and Crystals
Electronic response of aluminum-bearing minerals
J. Chem. Phys. 149, 024502 (2018)
https://doi.org/10.1063/1.5037104
The race within supercooled liquids—Relaxation versus crystallization
J. Chem. Phys. 149, 024503 (2018)
https://doi.org/10.1063/1.5034091
Surfaces, Interfaces, and Materials
Precipitation strengthening in Cu–Ni–Si alloys modeled with ab initio based interatomic potentials
J. Chem. Phys. 149, 024701 (2018)
https://doi.org/10.1063/1.5029887
Solids, Interfaces, and Materials
Molecular mechanism of charge inversion revealed by polar orientation of interfacial water molecules: A heterodyne-detected vibrational sum frequency generation study
In Special Collection:
Ions in Water
J. Chem. Phys. 149, 024703 (2018)
https://doi.org/10.1063/1.5024310
Polymers and Soft Matter
Theoretical study on the polymer translocation into an attractive sphere
J. Chem. Phys. 149, 024901 (2018)
https://doi.org/10.1063/1.5025609
Influence of hydrodynamic interactions on stratification in drying mixtures
J. Chem. Phys. 149, 024902 (2018)
https://doi.org/10.1063/1.5031789
Analysis of fluctuations in the first return times of random walks on regular branched networks
J. Chem. Phys. 149, 024903 (2018)
https://doi.org/10.1063/1.5028123
Dynamics of Janus motors with microscopically reversible kinetics
J. Chem. Phys. 149, 024904 (2018)
https://doi.org/10.1063/1.5029344
Molecular model of J-aggregated pseudoisocyanine fibers
J. Chem. Phys. 149, 024905 (2018)
https://doi.org/10.1063/1.5036656
Biological Molecules and Networks
Early-stage human islet amyloid polypeptide aggregation: Mechanisms behind dimer formation
J. Chem. Phys. 149, 025101 (2018)
https://doi.org/10.1063/1.5033458
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.