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Perspective: Surface freezing in water: A nexus of experiments and simulations
Spin-dependent charge recombination along para-phenylene molecular wires
Nonlinear interferometer: Design, implementation, and phase-sensitive sum frequency measurement
Non-hydrodynamic transverse collective excitations in hard-sphere fluids
PERSPECTIVES
Perspective: Surface freezing in water: A nexus of experiments and simulations
J. Chem. Phys. 147, 060901 (2017)
https://doi.org/10.1063/1.4985879
COMMUNICATIONS
Communication: On the diffusion tensor in macroscopic theory of cavitation
J. Chem. Phys. 147, 061101 (2017)
https://doi.org/10.1063/1.4997934
ARTICLES
Theoretical Methods and Algorithms
Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach
J. Chem. Phys. 147, 064102 (2017)
https://doi.org/10.1063/1.4997433
Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH
J. Chem. Phys. 147, 064103 (2017)
https://doi.org/10.1063/1.4994920
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods
J. Chem. Phys. 147, 064105 (2017)
https://doi.org/10.1063/1.4991851
Spin-dependent charge recombination along para-phenylene molecular wires
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 064107 (2017)
https://doi.org/10.1063/1.4997482
Self-consistent calculation of protein folding pathways
J. Chem. Phys. 147, 064108 (2017)
https://doi.org/10.1063/1.4997197
Tunneling lifetimes of electrons escaping from atoms under a static electric field
J. Chem. Phys. 147, 064109 (2017)
https://doi.org/10.1063/1.4994937
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
J. Chem. Phys. 147, 064110 (2017)
https://doi.org/10.1063/1.4996560
Projected coupled cluster theory
J. Chem. Phys. 147, 064111 (2017)
https://doi.org/10.1063/1.4991020
On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 064112 (2017)
https://doi.org/10.1063/1.4995301
Closures of the functional expansion hierarchy in the non-Markovian quantum state diffusion approach
J. Chem. Phys. 147, 064113 (2017)
https://doi.org/10.1063/1.4986251
Advanced Experimental Techniques
Nonlinear interferometer: Design, implementation, and phase-sensitive sum frequency measurement
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 064201 (2017)
https://doi.org/10.1063/1.4997736
Atoms, Molecules, and Clusters
Coupled electron-nuclear quantum dynamics through and around a conical intersection
J. Chem. Phys. 147, 064302 (2017)
https://doi.org/10.1063/1.4989780
Lanthanum-mediated dehydrogenation of 1- and 2-butynes: Spectroscopy and formation of La(C4H4) isomers
J. Chem. Phys. 147, 064303 (2017)
https://doi.org/10.1063/1.4997567
Direct measurement of site-specific rates of reactions of H with C3H8, i-C4H10, and n-C4H10
J. Chem. Phys. 147, 064304 (2017)
https://doi.org/10.1063/1.4997739
Precision measurement of electron affinity of Zr and fine structures of its negative ions
J. Chem. Phys. 147, 064306 (2017)
https://doi.org/10.1063/1.4986547
The collision-free photochemistry of methyl azide at 157 nm: Mechanism and energy release
J. Chem. Phys. 147, 064307 (2017)
https://doi.org/10.1063/1.4997783
A general, rotating, hard sphere model applied to the transport properties of a low density gas
J. Chem. Phys. 147, 064308 (2017)
https://doi.org/10.1063/1.4997634
Liquids, Glasses, and Crystals
High pressure studies on structural and secondary relaxation dynamics in silyl derivative of D-glucose
J. Chem. Phys. 147, 064502 (2017)
https://doi.org/10.1063/1.4989679
The metal-insulator transition in the organic conductor -(BEDT-TTF)2Hg(SCN)2Cl
J. Chem. Phys. 147, 064503 (2017)
https://doi.org/10.1063/1.4997198
Molecular simulation of homogeneous crystal nucleation of AB2 solid phase from a binary hard sphere mixture
J. Chem. Phys. 147, 064504 (2017)
https://doi.org/10.1063/1.4997432
First-principles molecular dynamics study of deuterium diffusion in liquid tin
J. Chem. Phys. 147, 064505 (2017)
https://doi.org/10.1063/1.4997635
A surprisingly simple correlation between the classical and quantum structural networks in liquid water
J. Chem. Phys. 147, 064506 (2017)
https://doi.org/10.1063/1.4993166
Massively parallel GPU-accelerated minimization of classical density functional theory
J. Chem. Phys. 147, 064508 (2017)
https://doi.org/10.1063/1.4997636
Non-hydrodynamic transverse collective excitations in hard-sphere fluids
J. Chem. Phys. 147, 064509 (2017)
https://doi.org/10.1063/1.4997640
Phase diagram of Janus particles: The missing dimension of pressure anisotropy
J. Chem. Phys. 147, 064510 (2017)
https://doi.org/10.1063/1.4997784
Effect of solute nature on the polyamorphic transition in glassy polyol aqueous solutions
J. Chem. Phys. 147, 064511 (2017)
https://doi.org/10.1063/1.4998201
Computational prediction of a simple cubic carbon allotrope consisting of C12 clusters
J. Chem. Phys. 147, 064512 (2017)
https://doi.org/10.1063/1.4986164
Surfaces, Interfaces, and Materials
Encapsulation of epitaxial silicene on ZrB2 with NaCl
J. Chem. Phys. 147, 064701 (2017)
https://doi.org/10.1063/1.4985895
Electronic structures at the interface between CuPc and black phosphorus
J. Chem. Phys. 147, 064702 (2017)
https://doi.org/10.1063/1.4997724
A thermodynamic model of contact angle hysteresis
J. Chem. Phys. 147, 064703 (2017)
https://doi.org/10.1063/1.4996912
Polymers and Soft Matter
Confinement, curvature, and attractive interaction effects on polymer surface adsorption
J. Chem. Phys. 147, 064901 (2017)
https://doi.org/10.1063/1.4996738
Anomalous critical slowdown at a first order phase transition in single polymer chains
J. Chem. Phys. 147, 064902 (2017)
https://doi.org/10.1063/1.4997435
Switching dynamics in cholesteric liquid crystal emulsions
J. Chem. Phys. 147, 064903 (2017)
https://doi.org/10.1063/1.4997637
Sequence transferable coarse-grained model of amphiphilic copolymers
J. Chem. Phys. 147, 064904 (2017)
https://doi.org/10.1063/1.4997638
The effects of slit-like confinement on flow-induced polymer deformation
J. Chem. Phys. 147, 064905 (2017)
https://doi.org/10.1063/1.4997639
Molecular conformation of linear alkane molecules: From gas phase to bulk water through the interface
J. Chem. Phys. 147, 064907 (2017)
https://doi.org/10.1063/1.4997619
Image method for electrostatic energy of polarizable dipolar spheres
J. Chem. Phys. 147, 064908 (2017)
https://doi.org/10.1063/1.4997620
Many-body dynamics of chemically propelled nanomotors
J. Chem. Phys. 147, 064910 (2017)
https://doi.org/10.1063/1.4997572
Biological Molecules and Networks
Asymmetric breathing motions of nucleosomal DNA and the role of histone tails
J. Chem. Phys. 147, 065101 (2017)
https://doi.org/10.1063/1.4997573
