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Perspective: Thermal and thermoelectric transport in molecular
junctions
Spatially resolved, substrate-induced rectification in C60 bilayers on copper
SPECIAL TOPIC: FRONTIERS IN MOLECULAR SCALE ELECTRONICS
Preface
Preface: Special Topic on Frontiers in Molecular Scale Electronics
J. Chem. Phys. 146, 092101 (2017)
https://doi.org/10.1063/1.4977469
Perspectives
Perspective: Thermal and thermoelectric transport in molecular
junctions
J. Chem. Phys. 146, 092201 (2017)
https://doi.org/10.1063/1.4976982
Articles
Nonequilibrium diagrammatic technique for Hubbard Green functions
J. Chem. Phys. 146, 092301 (2017)
https://doi.org/10.1063/1.4965825
Structure dependent spin selectivity in electron transport through oligopeptides
J. Chem. Phys. 146, 092302 (2017)
https://doi.org/10.1063/1.4966237
Effects of vibrational anharmonicity on molecular electronic conduction and thermoelectric efficiency
J. Chem. Phys. 146, 092303 (2017)
https://doi.org/10.1063/1.4965824
Electron transfer at thermally heterogeneous molecule-metal interfaces
J. Chem. Phys. 146, 092305 (2017)
https://doi.org/10.1063/1.4971293
Picosecond time resolved conductance measurements of redox molecular junctions
J. Chem. Phys. 146, 092306 (2017)
https://doi.org/10.1063/1.4972073
Soft versus hard junction formation for α-terthiophene molecular wires and their charge transfer complexes
J. Chem. Phys. 146, 092307 (2017)
https://doi.org/10.1063/1.4969077
From tunneling to contact in a magnetic atom: The non-equilibrium Kondo effect
J. Chem. Phys. 146, 092309 (2017)
https://doi.org/10.1063/1.4972874
Enhancing the conductivity of molecular electronic devices
J. Chem. Phys. 146, 092310 (2017)
https://doi.org/10.1063/1.4972992
Temperature dependent tunneling conductance of single molecule junctions
J. Chem. Phys. 146, 092311 (2017)
https://doi.org/10.1063/1.4973318
Spin crossover in Fe(phen)2(NCS)2 complexes on metallic surfaces
J. Chem. Phys. 146, 092312 (2017)
https://doi.org/10.1063/1.4973511
Kondo behavior and conductance through 3d impurities in gold chains doped with oxygen
J. Chem. Phys. 146, 092315 (2017)
https://doi.org/10.1063/1.4973982
Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111)
J. Chem. Phys. 146, 092316 (2017)
https://doi.org/10.1063/1.4974313
A tunable electronic beam splitter realized with crossed graphene nanoribbons
J. Chem. Phys. 146, 092318 (2017)
https://doi.org/10.1063/1.4974895
Temporal correlations and structural memory effects in break junction measurements
J. Chem. Phys. 146, 092319 (2017)
https://doi.org/10.1063/1.4975180
Incommensurate quantum-size oscillations in acene-based molecular wires—Effects of quantum fluctuations
J. Chem. Phys. 146, 092320 (2017)
https://doi.org/10.1063/1.4975319
Uncovering hierarchical data structure in single molecule transport
J. Chem. Phys. 146, 092321 (2017)
https://doi.org/10.1063/1.4974937
Modeling single molecule junction mechanics as a probe of interface bonding
J. Chem. Phys. 146, 092323 (2017)
https://doi.org/10.1063/1.4975769
Local entropy of a nonequilibrium fermion system
J. Chem. Phys. 146, 092324 (2017)
https://doi.org/10.1063/1.4975810
Inelastic cotunneling with energy-dependent contact transmission
J. Chem. Phys. 146, 092325 (2017)
https://doi.org/10.1063/1.4975809
Forces from periodic charging of adsorbed molecules
J. Chem. Phys. 146, 092327 (2017)
https://doi.org/10.1063/1.4975607
Spatially resolved, substrate-induced rectification in C60 bilayers on copper
J. Chem. Phys. 146, 092328 (2017)
https://doi.org/10.1063/1.4975795
Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes
J. Chem. Phys. 146, 092329 (2017)
https://doi.org/10.1063/1.4976626
Transport mirages in single-molecule devices
J. Chem. Phys. 146, 092330 (2017)
https://doi.org/10.1063/1.4975767
ARTICLES
Theoretical Methods and Algorithms
Markov state models from short non-equilibrium simulations—Analysis and correction of estimation bias
J. Chem. Phys. 146, 094104 (2017)
https://doi.org/10.1063/1.4976518
Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy
J. Chem. Phys. 146, 094106 (2017)
https://doi.org/10.1063/1.4977178
Beyond histograms: Efficiently estimating radial distribution functions via spectral Monte Carlo
J. Chem. Phys. 146, 094107 (2017)
https://doi.org/10.1063/1.4977516
Exploring high dimensional free energy landscapes: Temperature accelerated sliced sampling
J. Chem. Phys. 146, 094108 (2017)
https://doi.org/10.1063/1.4977704
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Formation and stabilization of by radiative electron attachment
J. Chem. Phys. 146, 094302 (2017)
https://doi.org/10.1063/1.4977059
Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations
J. Chem. Phys. 146, 094303 (2017)
https://doi.org/10.1063/1.4977093
Stimulated directional emission induced by two-photon excitation of the Xe 6p′ and Xe 7p states
J. Chem. Phys. 146, 094304 (2017)
https://doi.org/10.1063/1.4977522
Molecular dynamic simulations of N2-broadened methane line shapes and comparison with experiments
J. Chem. Phys. 146, 094305 (2017)
https://doi.org/10.1063/1.4976978
Influence of molecular vibrations on the valence electron momentum distributions of adamantane
J. Chem. Phys. 146, 094307 (2017)
https://doi.org/10.1063/1.4977060
Electronic transitions of tantalum monofluoride
J. Chem. Phys. 146, 094308 (2017)
https://doi.org/10.1063/1.4977215
Influence of resonant collisions on the self-broadening of acetylene
J. Chem. Phys. 146, 094309 (2017)
https://doi.org/10.1063/1.4977726
Photoabsorption and photoionization cross sections for formaldehyde in the vacuum-ultraviolet energy range
J. Chem. Phys. 146, 094310 (2017)
https://doi.org/10.1063/1.4977605
Liquids, Glasses, and Crystals
Fluctuation solution theory of pure fluids
J. Chem. Phys. 146, 094501 (2017)
https://doi.org/10.1063/1.4977040
Relaxation processes of densified silica glass
J. Chem. Phys. 146, 094504 (2017)
https://doi.org/10.1063/1.4977036
Effects of translational and rotational degrees of freedom on properties of the Mercedes–Benz water model
J. Chem. Phys. 146, 094505 (2017)
https://doi.org/10.1063/1.4977214
Transport properties of the binary mixtures of the three organic liquids toluene, methanol, and cyclohexane
J. Chem. Phys. 146, 094507 (2017)
https://doi.org/10.1063/1.4977078
Ion migration in crystalline and amorphous HfOX
J. Chem. Phys. 146, 094508 (2017)
https://doi.org/10.1063/1.4977453
Gaussian and non-Gaussian fluctuations in pure classical fluids
J. Chem. Phys. 146, 094509 (2017)
https://doi.org/10.1063/1.4977455
Effect of three-body interactions on the zero-temperature equation of state of HCP solid 4He
J. Chem. Phys. 146, 094510 (2017)
https://doi.org/10.1063/1.4977525
Surfaces, Interfaces, and Materials
How strongly do hydrogen and water molecules stick to carbon nanomaterials?
J. Chem. Phys. 146, 094701 (2017)
https://doi.org/10.1063/1.4977180
Density functional description of size-dependent effects at nucleation on neutral and charged nanoparticles
J. Chem. Phys. 146, 094702 (2017)
https://doi.org/10.1063/1.4977518
Reversed interfacial fractionation of carbonate and bicarbonate evidenced by X-ray photoemission spectroscopy
In Special Collection:
JCP Editors' Choice 2017
J. Chem. Phys. 146, 094703 (2017)
https://doi.org/10.1063/1.4977046
Polymers and Soft Matter
Janus particle rotator-to-lamellar nucleation and growth kinetics
J. Chem. Phys. 146, 094901 (2017)
https://doi.org/10.1063/1.4976845
Biological Molecules and Networks
Vibronic coupling effect on circular dichroism spectrum: Carotenoid–retinal interaction in xanthorhodopsin
J. Chem. Phys. 146, 095101 (2017)
https://doi.org/10.1063/1.4977045
