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Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water
Connections between variation principles at the interface of wave-function and density-functional theories
Extending pressure-matching to inhomogeneous systems via local-density potentials
First passage times for multiple particles with reversible target-binding kinetics
Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids
Force probe simulations using a hybrid scheme with virtual sites
COMMUNICATIONS
Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study
J. Chem. Phys. 147, 131102 (2017)
https://doi.org/10.1063/1.4999772
ARTICLES
Theoretical Methods and Algorithms
Multi-dimensional virtual system introduced to enhance canonical sampling
J. Chem. Phys. 147, 134102 (2017)
https://doi.org/10.1063/1.4986129
Removing the barrier to the calculation of activation energies: Diffusion coefficients and reorientation times in liquid water
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 134103 (2017)
https://doi.org/10.1063/1.4997723
Connections between variation principles at the interface of wave-function and density-functional theories
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 134107 (2017)
https://doi.org/10.1063/1.4985883
Non-conformal coarse-grained potentials for water
J. Chem. Phys. 147, 134108 (2017)
https://doi.org/10.1063/1.4985914
Conceptual DFT analysis of the fragility spectra of atoms along the minimum energy reaction coordinate
J. Chem. Phys. 147, 134109 (2017)
https://doi.org/10.1063/1.4995028
Extending pressure-matching to inhomogeneous systems via local-density potentials
J. Chem. Phys. 147, 134111 (2017)
https://doi.org/10.1063/1.4999633
First passage times for multiple particles with reversible target-binding kinetics
J. Chem. Phys. 147, 134112 (2017)
https://doi.org/10.1063/1.4996395
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Detection and structural characterization of nitrosamide H2NNO: A central intermediate in deNOx processes
J. Chem. Phys. 147, 134301 (2017)
https://doi.org/10.1063/1.4992097
Investigation of the two- and three-fragment photodissociation of the tert-butyl peroxy radical at 248 nm
J. Chem. Phys. 147, 134304 (2017)
https://doi.org/10.1063/1.4994713
Liquids, Glasses, and Crystals
Presence of global and local -relaxations in an alkyl phosphate glass former
J. Chem. Phys. 147, 134501 (2017)
https://doi.org/10.1063/1.4994868
Decoupling of translational and rotational diffusion in quasi-2D colloidal fluids
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 134502 (2017)
https://doi.org/10.1063/1.4996733
Formation and decomposition of CO2-filled ice
J. Chem. Phys. 147, 134503 (2017)
https://doi.org/10.1063/1.4996270
Surfaces, Interfaces, and Materials
Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption
J. Chem. Phys. 147, 134701 (2017)
https://doi.org/10.1063/1.4996970
Mixing of MnPc electronic states at the MnPc/Au(110) interface
J. Chem. Phys. 147, 134702 (2017)
https://doi.org/10.1063/1.4996979
A kinetic Monte Carlo approach to study fluid transport in pore networks
J. Chem. Phys. 147, 134703 (2017)
https://doi.org/10.1063/1.4985885
Ionic liquids-mediated interactions between nanorods
In Special Collection:
Chemical Physics of Ionic Liquids
J. Chem. Phys. 147, 134704 (2017)
https://doi.org/10.1063/1.5005541
Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 134705 (2017)
https://doi.org/10.1063/1.4999135
Polymers and Soft Matter
Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
J. Chem. Phys. 147, 134904 (2017)
https://doi.org/10.1063/1.4996969
Effect of chain stiffness for semiflexible macromolecules in array of cylindrical nanoposts
J. Chem. Phys. 147, 134907 (2017)
https://doi.org/10.1063/1.4991649
Phase diagram of two-dimensional hard rods from fundamental mixed measure density functional theory
J. Chem. Phys. 147, 134908 (2017)
https://doi.org/10.1063/1.4996131
Force probe simulations using a hybrid scheme with virtual sites
J. Chem. Phys. 147, 134909 (2017)
https://doi.org/10.1063/1.4986194
Biological Molecules and Networks
Kinetic theory for DNA melting with vibrational entropy
J. Chem. Phys. 147, 135101 (2017)
https://doi.org/10.1063/1.4996174
LETTERS TO THE EDITOR
Errata
Erratum: “Temperature dependence of the hydrated electron’s excited-state relaxation. II. Elucidating the relaxation mechanism through ultrafast transient absorption and stimulated emission spectroscopy” [J. Chem. Phys. 147, 074504 (2017)]
J. Chem. Phys. 147, 139903 (2017)
https://doi.org/10.1063/1.5006797
