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Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo
High-resolution photoelectron spectroscopy of TiO3H2−: Probing the TiO2− + H2O dissociative adduct
Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption
Decoding the spectroscopic features and time scales of aqueous proton defects
Probing the propensity of perchlorate anions for surface solvation by infrared photodissociation spectroscopy
COMMUNICATIONS
Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 148, 221101 (2018)
https://doi.org/10.1063/1.5037923
Communication: Coupled cluster and many-body perturbation theory for fractional charges and spins
J. Chem. Phys. 148, 221103 (2018)
https://doi.org/10.1063/1.5040164
Communication: Switched wave packets with spectrally truncated chirped pulses
J. Chem. Phys. 148, 221105 (2018)
https://doi.org/10.1063/1.5028359
SPECIAL TOPIC: IONS IN WATER
Preface
Preface: Special Topic on Ions in Water
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222501 (2018)
https://doi.org/10.1063/1.5039655
Articles
Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222801 (2018)
https://doi.org/10.1063/1.5006543
Anion dependent ion pairing in concentrated ytterbium halide solutions
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222802 (2018)
https://doi.org/10.1063/1.5016549
The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222803 (2018)
https://doi.org/10.1063/1.5012682
2D nanoporous membrane for cation removal from water: Effects of ionic valence, membrane hydrophobicity, and pore size
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222804 (2018)
https://doi.org/10.1063/1.5013926
Probing the Hofmeister series beyond water: Specific-ion effects in non-aqueous solvents
J. Chem. Phys. 148, 222805 (2018)
https://doi.org/10.1063/1.5017278
Concentrated aqueous sodium chloride solution in clays at thermodynamic conditions of hydraulic fracturing: Insight from molecular dynamics simulations
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222806 (2018)
https://doi.org/10.1063/1.5017166
A relationship between the effect of uni-univalent electrolytes on the structure of water and on its volatility
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222807 (2018)
https://doi.org/10.1063/1.5009311
Relative permittivity in the electrical double layer from nonlinear optics
J. Chem. Phys. 148, 222808 (2018)
https://doi.org/10.1063/1.5011977
A structural coarse-grained model for clays using simple iterative Boltzmann inversion
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222809 (2018)
https://doi.org/10.1063/1.5011817
High-resolution photoelectron spectroscopy of TiO3H2−: Probing the TiO2− + H2O dissociative adduct
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222810 (2018)
https://doi.org/10.1063/1.5018414
A simulation study of homogeneous ice nucleation in supercooled salty water
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222811 (2018)
https://doi.org/10.1063/1.5008889
Water-separated ion pairs cause the slow dielectric mode of magnesium sulfate solutions
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222812 (2018)
https://doi.org/10.1063/1.5000385
Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222814 (2018)
https://doi.org/10.1063/1.5000799
Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222815 (2018)
https://doi.org/10.1063/1.5017525
Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222816 (2018)
https://doi.org/10.1063/1.5017101
Effective charges and zeta potentials of oil in water microemulsions in the presence of Hofmeister salts
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222817 (2018)
https://doi.org/10.1063/1.5019704
Salt effects in surfactant-free microemulsions
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222818 (2018)
https://doi.org/10.1063/1.5022883
Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222819 (2018)
https://doi.org/10.1063/1.5020171
Rate theory of ion pairing at the water liquid–vapor interface: A case of sodium iodide
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222820 (2018)
https://doi.org/10.1063/1.5017874
Comparison of single-ion molecular dynamics in common solvents
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222821 (2018)
https://doi.org/10.1063/1.5023121
Solvophobic and solvophilic contributions in the water-to-aqueous guanidinium chloride transfer free energy of model peptides
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222822 (2018)
https://doi.org/10.1063/1.5022465
Interfacial ion solvation: Obtaining the thermodynamic limit from molecular simulations
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222823 (2018)
https://doi.org/10.1063/1.5020563
Vibrational spectroscopic study of pH dependent solvation at a Ge(100)-water interface during an electrode potential triggered surface termination transition
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222824 (2018)
https://doi.org/10.1063/1.5018796
Ions, metabolites, and cells: Water as a reporter of surface conditions during bacterial growth
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222825 (2018)
https://doi.org/10.1063/1.5023748
Quantum mechanical effects in zwitterionic amino acids: The case of proline, hydroxyproline, and alanine in water
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222826 (2018)
https://doi.org/10.1063/1.5008665
Diffusion of aqueous solutions of ionic, zwitterionic, and polar solutes
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222827 (2018)
https://doi.org/10.1063/1.5023004
A Kirkwood-Buff derived force field for alkaline earth halide salts
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222828 (2018)
https://doi.org/10.1063/1.5019454
High density liquid structure enhancement in glass forming aqueous solution of LiCl
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222829 (2018)
https://doi.org/10.1063/1.5024375
Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222830 (2018)
https://doi.org/10.1063/1.5024209
Strontium and barium in aqueous solution and a potassium channel binding site
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222831 (2018)
https://doi.org/10.1063/1.5023130
Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl2, antarcticite, and sinjarite
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222832 (2018)
https://doi.org/10.1063/1.5024212
Decoding the spectroscopic features and time scales of aqueous proton defects
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222833 (2018)
https://doi.org/10.1063/1.5023704
Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222834 (2018)
https://doi.org/10.1063/1.5023916
Temperature dependence of water-water and ion-water correlations in bulk water and electrolyte solutions probed by femtosecond elastic second harmonic scattering
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222835 (2018)
https://doi.org/10.1063/1.5023343
Atypical titration curves for GaAl12 Keggin-ions explained by a joint experimental and simulation approach
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222836 (2018)
https://doi.org/10.1063/1.5024201
Concentration-dependent and configuration-dependent interactions of monovalent ions with an RNA tetraloop
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222837 (2018)
https://doi.org/10.1063/1.5019939
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222838 (2018)
https://doi.org/10.1063/1.5024009
Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222839 (2018)
https://doi.org/10.1063/1.5024279
Probing the propensity of perchlorate anions for surface solvation by infrared photodissociation spectroscopy
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 222840 (2018)
https://doi.org/10.1063/1.5028416
ARTICLES
Theoretical Methods and Algorithms
Improving computational accuracy in dissipative particle dynamics via a high order symplectic method
J. Chem. Phys. 148, 224101 (2018)
https://doi.org/10.1063/1.5030940
Stochastic thermodynamics and entropy production of chemical reaction systems
J. Chem. Phys. 148, 224104 (2018)
https://doi.org/10.1063/1.5037045
Atoms, Molecules, and Clusters
Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes
J. Chem. Phys. 148, 224301 (2018)
https://doi.org/10.1063/1.5027821
Variation of optical spectra of water clusters with size from many-body Green’s function theory
J. Chem. Phys. 148, 224302 (2018)
https://doi.org/10.1063/1.5031083
Liquids, Glasses, and Crystals
Predicting vapor liquid equilibria using density functional theory: A case study of argon
J. Chem. Phys. 148, 224501 (2018)
https://doi.org/10.1063/1.5025726
A microscopic model of the Stokes–Einstein relation in arbitrary dimension
J. Chem. Phys. 148, 224503 (2018)
https://doi.org/10.1063/1.5029464
Surfaces, Interfaces, and Materials
Rubber friction: The contribution from the area of real contact
J. Chem. Phys. 148, 224701 (2018)
https://doi.org/10.1063/1.5037136
CO adsorption on nanoislands: Ni on Au(111)
J. Chem. Phys. 148, 224702 (2018)
https://doi.org/10.1063/1.5030862
Biological Molecules and Networks
Order-disorder transition of intrinsically disordered kinase inducible transactivation domain of CREB
J. Chem. Phys. 148, 225101 (2018)
https://doi.org/10.1063/1.5027869
