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Issues
14 May 2015
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: Water on hexagonal boron nitride from diffusion Monte Carlo
J. Chem. Phys. 142, 181101 (2015)
https://doi.org/10.1063/1.4921106
ARTICLES
Theoretical Methods and Algorithms
On a theory of stability for nonlinear stochastic chemical reaction networks
J. Chem. Phys. 142, 184101 (2015)
https://doi.org/10.1063/1.4919834
Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach
J. Chem. Phys. 142, 184102 (2015)
https://doi.org/10.1063/1.4919667
A very general rate expression for charge hopping in semiconducting polymers
J. Chem. Phys. 142, 184105 (2015)
https://doi.org/10.1063/1.4920945
Density-functional errors in ionization potential with increasing system size
J. Chem. Phys. 142, 184106 (2015)
https://doi.org/10.1063/1.4920947
Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
J. Chem. Phys. 142, 184107 (2015)
https://doi.org/10.1063/1.4920975
Advanced Experimental Techniques
A unified heteronuclear decoupling strategy for magic-angle-spinning solid-state NMR spectroscopy
J. Chem. Phys. 142, 184201 (2015)
https://doi.org/10.1063/1.4919634
Atoms, Molecules, and Clusters
The effect of intersystem crossings in N(2D) + H2 collisions
J. Chem. Phys. 142, 184302 (2015)
https://doi.org/10.1063/1.4919743
Electronic spectra and excited state dynamics of pentafluorophenol: Effects of low-lying πσ∗ states
J. Chem. Phys. 142, 184303 (2015)
https://doi.org/10.1063/1.4919950
Catching the role of anisotropic electronic distribution and charge transfer in halogen bonded complexes of noble gases
Alessio Bartocci; Leonardo Belpassi; David Cappelletti; Stefano Falcinelli; Felice Grandinetti; Francesco Tarantelli; Fernando Pirani
J. Chem. Phys. 142, 184304 (2015)
https://doi.org/10.1063/1.4919692
Jet cooled cavity ringdown spectroscopy of the transition of the NO3 radical
J. Chem. Phys. 142, 184305 (2015)
https://doi.org/10.1063/1.4919690
Threshold photoelectron spectroscopy of unstable N-containing compounds: Resolution of ΔK subbands in HNCO+ and vibrational resolution in NCO+
Fabian Holzmeier; Melanie Lang; Ingo Fischer; Xiaofeng Tang; Barbara Cunha de Miranda; Claire Romanzin; Christian Alcaraz; Patrick Hemberger
J. Chem. Phys. 142, 184306 (2015)
https://doi.org/10.1063/1.4920951
Crossed-beam DC slice imaging of fluorine atom reactions with linear alkanes
J. Chem. Phys. 142, 184309 (2015)
https://doi.org/10.1063/1.4919099
Liquids, Glasses, and Crystals
Study of Ga incorporation in glassy arsenic selenides by high-resolution XPS and EXAFS
J. Chem. Phys. 142, 184501 (2015)
https://doi.org/10.1063/1.4919947
Structural and topological aspects of borophosphate glasses and their relation to physical properties
J. Chem. Phys. 142, 184503 (2015)
https://doi.org/10.1063/1.4919798
Glass transition dynamics and conductivity scaling in ionic deep eutectic solvents: The case of (acetamide + lithium nitrate/sodium thiocyanate) melts
Satya N. Tripathy; Zaneta Wojnarowska; Justyna Knapik; Hideaki Shirota; Ranjit Biswas; Marian Paluch
J. Chem. Phys. 142, 184504 (2015)
https://doi.org/10.1063/1.4919946
Surfaces, Interfaces, and Materials
Influence of grain size on optical properties of Sr2CeO4 nanocrystals
J. Chem. Phys. 142, 184701 (2015)
https://doi.org/10.1063/1.4919880
An electron energy-loss study of picene and chrysene based charge transfer salts
J. Chem. Phys. 142, 184702 (2015)
https://doi.org/10.1063/1.4919881
Dielectric constant of water as a function of separation in a slab geometry: A molecular dynamics study
J. Chem. Phys. 142, 184703 (2015)
https://doi.org/10.1063/1.4919698
Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers
J. Chem. Phys. 142, 184705 (2015)
https://doi.org/10.1063/1.4919715
Superpermittivity of nanoconfined water
J. Chem. Phys. 142, 184706 (2015)
https://doi.org/10.1063/1.4921043
Optical microcavities enhance the exciton coherence length and eliminate vibronic coupling in J-aggregates
J. Chem. Phys. 142, 184707 (2015)
https://doi.org/10.1063/1.4919348
Electronic, structural, and substrate effect properties of single-layer covalent organic frameworks
J. Chem. Phys. 142, 184708 (2015)
https://doi.org/10.1063/1.4919682
Kinetically induced irreversibility in electro-oxidation and reduction of Pt surface
J. Chem. Phys. 142, 184709 (2015)
https://doi.org/10.1063/1.4920974
Polymers and Soft Matter
Isotropic-nematic phase transition of polydisperse clay rods
J. Chem. Phys. 142, 184901 (2015)
https://doi.org/10.1063/1.4919887
The dispersion state of magnetic nanorods in homopolymers and block copolymers
J. Chem. Phys. 142, 184903 (2015)
https://doi.org/10.1063/1.4921042
New strategy to create ultra-thin surface layer of grafted amphiphilic macromolecules
J. Chem. Phys. 142, 184904 (2015)
https://doi.org/10.1063/1.4920973
Ion mixing, hydration, and transport in aqueous ionic systems
J. Chem. Phys. 142, 184905 (2015)
https://doi.org/10.1063/1.4921044
Biological Molecules and Networks
LETTERS TO THE EDITOR
Errata
Publisher’s Note: “Reactive scattering calculations for from ultralow to intermediate energies” [J. Chem. Phys. 142, 164304 (2015)]
Rocío Rodríguez-Cantano; Tomás González-Lezana; Rita Prosmiti; Gerardo Delgado-Barrio; Pablo Villarreal; Julius Jellinek
J. Chem. Phys. 142, 189902 (2015)
https://doi.org/10.1063/1.4921246
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
GPAW: An open Python package for electronic structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, et al.