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Communication: Mechanochemical fluctuation theorem and thermodynamics of self-phoretic motors
L-edge spectroscopy of dilute, radiation-sensitive systems using a transition-edge-sensor array
Optimizing the formation of colloidal compounds with components of different shapes
A long-range ordered array of copper tetrameric units embedded in an on-surface metal organic framework
Long-range coupling between ATP-binding and lever-arm regions in myosin via dielectric allostery
Issues
7 December 2017
ISSN 0021-9606
EISSN 1089-7690
In this Issue
PERSPECTIVES
COMMUNICATIONS
Communication: Mechanochemical fluctuation theorem and thermodynamics of self-phoretic motors
J. Chem. Phys. 147, 211101 (2017)
https://doi.org/10.1063/1.5008562
ARTICLES
Theoretical Methods and Algorithms
σ-SCF: A direct energy-targeting method to mean-field excited states
J. Chem. Phys. 147, 214104 (2017)
https://doi.org/10.1063/1.5001262
Study of Li atom diffusion in amorphous Li3PO4 with neural network potential
J. Chem. Phys. 147, 214106 (2017)
https://doi.org/10.1063/1.4997242
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 214107 (2017)
https://doi.org/10.1063/1.4997311
Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations
J. Chem. Phys. 147, 214109 (2017)
https://doi.org/10.1063/1.4995616
Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 147, 214113 (2017)
https://doi.org/10.1063/1.5003820
Theoretical approaches for treating non-valence correlation-bound anions
J. Chem. Phys. 147, 214114 (2017)
https://doi.org/10.1063/1.4991497
Advanced Experimental Techniques
L-edge spectroscopy of dilute, radiation-sensitive systems using a transition-edge-sensor array
Charles J. Titus; Michael L. Baker; Sang Jun Lee; Hsiao-Mei Cho; William B. Doriese; Joseph W. Fowler; Kelly Gaffney; Johnathon D. Gard; Gene C. Hilton; Chris Kenney; Jason Knight; Dale Li; Ronald Marks; Michael P. Minitti; Kelsey M. Morgan; Galen C. O’Neil; Carl D. Reintsema; Daniel R. Schmidt; Dimosthenis Sokaras; Daniel S. Swetz; Joel N. Ullom; Tsu-Chien Weng; Christopher Williams; Betty A. Young; Kent D. Irwin; Edward I. Solomon; Dennis Nordlund
J. Chem. Phys. 147, 214201 (2017)
https://doi.org/10.1063/1.5000755
Atoms, Molecules, and Clusters
Orientation dependence of the work function for metal nanocrystals
J. Chem. Phys. 147, 214301 (2017)
https://doi.org/10.1063/1.4991725
The gas phase structure of -pinene, a main biogenic volatile organic compound
J. Chem. Phys. 147, 214305 (2017)
https://doi.org/10.1063/1.5003726
Guided ion beam and theoretical studies of the bond energy of SmS+
J. Chem. Phys. 147, 214307 (2017)
https://doi.org/10.1063/1.5009916
Reassigning the CaH+ 11Σ → 21Σ vibronic transition with CaD+
J. Chem. Phys. 147, 214309 (2017)
https://doi.org/10.1063/1.5016556
Transient anion spectra of the potential radiosensitizers 5-cyanateuracil and 5-thiocyanateuracil
J. Chem. Phys. 147, 214310 (2017)
https://doi.org/10.1063/1.5007050
Liquids, Glasses, and Crystals
Optimizing the formation of colloidal compounds with components of different shapes
J. Chem. Phys. 147, 214501 (2017)
https://doi.org/10.1063/1.5006047
A molecular Debye-Hückel theory of solvation in polar fluids: An extension of the Born model
In Special Collection:
Ions in Water
J. Chem. Phys. 147, 214502 (2017)
https://doi.org/10.1063/1.4998255
Equation of state and Helmholtz free energy for the atomic system of the repulsive Lennard-Jones particles
J. Chem. Phys. 147, 214503 (2017)
https://doi.org/10.1063/1.4997256
The second virial coefficient of bounded Mie potentials
J. Chem. Phys. 147, 214504 (2017)
https://doi.org/10.1063/1.5006035
Effects of nanoparticle heating on the structure of a concentrated aqueous salt solution
J. Chem. Phys. 147, 214506 (2017)
https://doi.org/10.1063/1.5002002
Surfaces, Interfaces, and Materials
Ab initio simulations of bond breaking in sulfur crosslinked isoprene oligomer units
J. Chem. Phys. 147, 214703 (2017)
https://doi.org/10.1063/1.5001574
Heterogeneous nucleation on rough surfaces: Generalized Gibbs’ approach
J. Chem. Phys. 147, 214705 (2017)
https://doi.org/10.1063/1.5006631
A long-range ordered array of copper tetrameric units embedded in an on-surface metal organic framework
Matteo Lo Cicero; Ada Della Pia; Massimo Riello; Luciano Colazzo; Francesco Sedona; Maria Grazia Betti; Mauro Sambi; Alessandro De Vita; Carlo Mariani
J. Chem. Phys. 147, 214706 (2017)
https://doi.org/10.1063/1.5004082
Polymers and Soft Matter
Adaptive enhanced sampling with a path-variable for the simulation of protein folding and aggregation
J. Chem. Phys. 147, 214902 (2017)
https://doi.org/10.1063/1.5000930
Mesoscale simulations of confined Nafion thin films
J. Chem. Phys. 147, 214904 (2017)
https://doi.org/10.1063/1.4996695
Biological Molecules and Networks
Long-range coupling between ATP-binding and lever-arm regions in myosin via dielectric allostery
J. Chem. Phys. 147, 215101 (2017)
https://doi.org/10.1063/1.5004809
LETTERS TO THE EDITOR
Notes
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
J. Chem. Phys. 147, 216101 (2017)
https://doi.org/10.1063/1.5006146
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.