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Colloidal diffusion over a quasicrystalline-patterned surface
Simulations of simple linoleic acid-containing lipid membranes and models for the soybean plasma membranes
Issues
7 June 2017
ISSN 0021-9606
EISSN 1089-7690
COMMUNICATIONS
Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm
Ph. Wernet; T. Leitner; I. Josefsson; T. Mazza; P. S. Miedema; H. Schröder; M. Beye; K. Kunnus; S. Schreck; P. Radcliffe; S. Düsterer; M. Meyer; M. Odelius; A. Föhlisch
J. Chem. Phys. 146, 211103 (2017)
https://doi.org/10.1063/1.4984774
Communication: DFT treatment of strong correlation in 3d transition-metal diatomics
J. Chem. Phys. 146, 211105 (2017)
https://doi.org/10.1063/1.4985084
ARTICLES
Theoretical Methods and Algorithms
Diffusing diffusivity: Rotational diffusion in two and three dimensions
J. Chem. Phys. 146, 214102 (2017)
https://doi.org/10.1063/1.4984085
On the physical interpretation of the nuclear molecular orbital energy
J. Chem. Phys. 146, 214103 (2017)
https://doi.org/10.1063/1.4984098
An extension of stochastic hierarchy equations of motion for the equilibrium correlation functions
J. Chem. Phys. 146, 214105 (2017)
https://doi.org/10.1063/1.4984260
A-VCI: A flexible method to efficiently compute vibrational spectra
J. Chem. Phys. 146, 214108 (2017)
https://doi.org/10.1063/1.4984266
On extending Kohn-Sham density functionals to systems with fractional number of electrons
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 214109 (2017)
https://doi.org/10.1063/1.4982951
Computational methodology for solubility prediction: Application to the sparingly soluble solutes
J. Chem. Phys. 146, 214110 (2017)
https://doi.org/10.1063/1.4983754
Test-area surface tension calculation of the graphene-methane interface: Fluctuations and commensurability
J. Chem. Phys. 146, 214112 (2017)
https://doi.org/10.1063/1.4984577
Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx)
J. Chem. Phys. 146, 214114 (2017)
https://doi.org/10.1063/1.4984820
Atoms, Molecules, and Clusters
Infrared spectroscopic and theoretical study of the HC2n+1O+ (n = 2–5) cations
J. Chem. Phys. 146, 214301 (2017)
https://doi.org/10.1063/1.4984084
Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials
J. Chem. Phys. 146, 214302 (2017)
https://doi.org/10.1063/1.4984100
What is special about how roaming chemical reactions traverse their potential surfaces? Differences in geodesic paths between roaming and non-roaming events
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 214303 (2017)
https://doi.org/10.1063/1.4984617
An alternative laser driven photodissociation mechanism of pyrrole via conical intersection
J. Chem. Phys. 146, 214304 (2017)
https://doi.org/10.1063/1.4984775
Transient Raman spectra, structure, and thermochemistry of the thiocyanate dimer radical anion in water
J. Chem. Phys. 146, 214305 (2017)
https://doi.org/10.1063/1.4984267
Deep-core photoabsorption and photofragmentation of tetrachloromethane near the Cl K-edge
J. Chem. Phys. 146, 214306 (2017)
https://doi.org/10.1063/1.4984928
Liquids, Glasses, and Crystals
Mechanism of the fcc-to-hcp phase transformation in solid Ar
J. Chem. Phys. 146, 214502 (2017)
https://doi.org/10.1063/1.4983167
Surfaces, Interfaces, and Materials
Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization
J. Chem. Phys. 146, 214701 (2017)
https://doi.org/10.1063/1.4984072
Self-assembly and molecular packing in cholesteryl esters at interfaces
J. Chem. Phys. 146, 214702 (2017)
https://doi.org/10.1063/1.4984119
Albumin (BSA) adsorption onto graphite stepped surfaces
J. Chem. Phys. 146, 214704 (2017)
https://doi.org/10.1063/1.4984037
Thermodiffusion as a means to manipulate liquid film dynamics on chemically patterned surfaces
J. Chem. Phys. 146, 214706 (2017)
https://doi.org/10.1063/1.4984610
Polymers and Soft Matter
Self-consistent field theory of polyelectrolyte brushes with finite chain extensibility
J. Chem. Phys. 146, 214901 (2017)
https://doi.org/10.1063/1.4984101
DNA elasticity from coarse-grained simulations: The effect of groove asymmetry
J. Chem. Phys. 146, 214902 (2017)
https://doi.org/10.1063/1.4984039
Colloidal diffusion over a quasicrystalline-patterned surface
J. Chem. Phys. 146, 214903 (2017)
https://doi.org/10.1063/1.4984938
Biological Molecules and Networks
Lysozyme in water-acetonitrile mixtures: Preferential solvation at the inner edge of excess hydration
J. Chem. Phys. 146, 215101 (2017)
https://doi.org/10.1063/1.4984116
The effects of tether placement on antibody stability on surfaces
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 215102 (2017)
https://doi.org/10.1063/1.4983705
Simulations of simple linoleic acid-containing lipid membranes and models for the soybean plasma membranes
J. Chem. Phys. 146, 215103 (2017)
https://doi.org/10.1063/1.4983655
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.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.