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ARTICLES
Theoretical Methods and Algorithms
Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions
J. Chem. Phys. 146, 194102 (2017)
https://doi.org/10.1063/1.4983277
Core-valence stockholder AIM analysis and its connection to nonadiabatic effects in small molecules
J. Chem. Phys. 146, 194103 (2017)
https://doi.org/10.1063/1.4983394
Partial hydrodynamic representation of quantum molecular dynamics
J. Chem. Phys. 146, 194104 (2017)
https://doi.org/10.1063/1.4983495
Gauge invariant theory for super high resolution Raman images
J. Chem. Phys. 146, 194106 (2017)
https://doi.org/10.1063/1.4983391
Dealing with the exponential wall in electronic structure calculations
J. Chem. Phys. 146, 194107 (2017)
https://doi.org/10.1063/1.4983207
Prediction of many-electron wavefunctions using atomic potentials
J. Chem. Phys. 146, 194109 (2017)
https://doi.org/10.1063/1.4983395
Uncertainty quantification and propagation of errors of the Lennard-Jones 12-6 parameters for n-alkanes
J. Chem. Phys. 146, 194110 (2017)
https://doi.org/10.1063/1.4983406
On the accuracy of one- and two-particle solvation entropies
J. Chem. Phys. 146, 194111 (2017)
https://doi.org/10.1063/1.4983654
Advanced Experimental Techniques
Mechanisms of resonant low frequency Raman scattering from metallic nanoparticle Lamb modes
J. Chem. Phys. 146, 194201 (2017)
https://doi.org/10.1063/1.4983119
Low-power broadband solid-state MAS NMR of 14N
J. Chem. Phys. 146, 194202 (2017)
https://doi.org/10.1063/1.4983220
Atoms, Molecules, and Clusters
Gas phase anion photoelectron spectroscopy and theoretical investigation of gold acetylide species
J. Chem. Phys. 146, 194303 (2017)
https://doi.org/10.1063/1.4983304
The fate of the tert-butyl radical in low-temperature autoignition reactions
J. Chem. Phys. 146, 194304 (2017)
https://doi.org/10.1063/1.4983128
Super- and sub-Lorentzian effects in the Ar-broadened line wings of HCl gas
J. Chem. Phys. 146, 194305 (2017)
https://doi.org/10.1063/1.4983397
14N NQR lineshape in nanocrystals: An ab initio investigation of urea
J. Chem. Phys. 146, 194306 (2017)
https://doi.org/10.1063/1.4983484
Resonance tunneling electron-vibrational spectroscopy of polyoxometalates
J. Chem. Phys. 146, 194308 (2017)
https://doi.org/10.1063/1.4983486
The electron shuffle: Cerium influences samarium 4f orbital occupancy in heteronuclear Ce–Sm oxide clusters
J. Chem. Phys. 146, 194310 (2017)
https://doi.org/10.1063/1.4983335
Liquids, Glasses, and Crystals
Nanoscopic length scale dependence of hydrogen bonded molecular associates’ dynamics in methanol
J. Chem. Phys. 146, 194501 (2017)
https://doi.org/10.1063/1.4983179
Density functional study of structure and dynamics in liquid antimony and Sbn clusters
J. Chem. Phys. 146, 194502 (2017)
https://doi.org/10.1063/1.4983219
Surfaces, Interfaces, and Materials
Osmotic and diffusio-osmotic flow generation at high solute concentration. I. Mechanical approaches
J. Chem. Phys. 146, 194701 (2017)
https://doi.org/10.1063/1.4982221
Highly excited electronic image states of metallic nanorings
J. Chem. Phys. 146, 194704 (2017)
https://doi.org/10.1063/1.4983294
Single-molecule spin orientation control by an electric field
J. Chem. Phys. 146, 194705 (2017)
https://doi.org/10.1063/1.4983697
Polymers and Soft Matter
Inhomogeneous fluid of penetrable-spheres: Application of the random phase approximation
J. Chem. Phys. 146, 194901 (2017)
https://doi.org/10.1063/1.4983129
Bjerrum pairs in ionic solutions: A Poisson-Boltzmann approach
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 194904 (2017)
https://doi.org/10.1063/1.4982885
Conformation change of an isotactic poly (N-isopropylacrylamide) membrane: Molecular dynamics
J. Chem. Phys. 146, 194905 (2017)
https://doi.org/10.1063/1.4983525
Conformations and orientational ordering of semiflexible polymers in spherical confinement
J. Chem. Phys. 146, 194907 (2017)
https://doi.org/10.1063/1.4983131
