Skip Nav Destination
Issues
21 April 2016
ISSN 0021-9606
EISSN 1089-7690
EDITORIALS
COMMUNICATIONS
Communication: Charge-population based dispersion interactions for molecules and materials
J. Chem. Phys. 144, 151101 (2016)
https://doi.org/10.1063/1.4947214
Communication: Towards catalytic nitric oxide reduction via oligomerization on boron doped graphene
J. Chem. Phys. 144, 151102 (2016)
https://doi.org/10.1063/1.4947216
Communication: Influence of nanophase segregation on ion transport in room temperature ionic liquids
J. Chem. Phys. 144, 151104 (2016)
https://doi.org/10.1063/1.4947552
ARTICLES
Theoretical Methods and Algorithms
Bayesian calibration of coarse-grained forces: Efficiently addressing transferability
J. Chem. Phys. 144, 154101 (2016)
https://doi.org/10.1063/1.4945380
Theory of optical transitions in π-conjugated macrocycles
J. Chem. Phys. 144, 154102 (2016)
https://doi.org/10.1063/1.4946794
On the inclusion of the diagonal Born-Oppenheimer correction in surface hopping methods
J. Chem. Phys. 144, 154103 (2016)
https://doi.org/10.1063/1.4945817
Equation-of-motion coupled cluster method for the description of the high spin excited states
J. Chem. Phys. 144, 154105 (2016)
https://doi.org/10.1063/1.4946031
On the accuracy of the Padé-resummed master equation approach to dissipative quantum dynamics
J. Chem. Phys. 144, 154106 (2016)
https://doi.org/10.1063/1.4946809
Mixed semiclassical-classical propagators for the Wigner phase space representation
J. Chem. Phys. 144, 154108 (2016)
https://doi.org/10.1063/1.4947041
Non-Hermitian wave packet approximation for coupled two-level systems in weak and intense fields
J. Chem. Phys. 144, 154109 (2016)
https://doi.org/10.1063/1.4947140
An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability
J. Chem. Phys. 144, 154110 (2016)
https://doi.org/10.1063/1.4946810
Atoms, Molecules, and Clusters
On stabilization of scattering resonances in recombination reaction that forms ozone
J. Chem. Phys. 144, 154301 (2016)
https://doi.org/10.1063/1.4945779
Revisiting the formation of cyclic clusters in liquid ethanol
J. Chem. Phys. 144, 154302 (2016)
https://doi.org/10.1063/1.4945809
Electronic spectrum of 9-methylanthracenium radical cation
J. Chem. Phys. 144, 154303 (2016)
https://doi.org/10.1063/1.4945109
High spin-filter efficiency and Seebeck effect through spin-crossover iron–benzene complex
J. Chem. Phys. 144, 154304 (2016)
https://doi.org/10.1063/1.4946803
Ultrafast excited-state deactivation of 9-methylhypoxanthine in aqueous solution: A QM/MM MD study
J. Chem. Phys. 144, 154306 (2016)
https://doi.org/10.1063/1.4946103
On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters
J. Chem. Phys. 144, 154311 (2016)
https://doi.org/10.1063/1.4945780
Liquids, Glasses, and Crystals
Effect of local structures on crystallization in deeply undercooled metallic glass-forming liquids
J. Chem. Phys. 144, 154502 (2016)
https://doi.org/10.1063/1.4946866
Surfaces, Interfaces, and Materials
Sub- and super-Maxwellian evaporation of simple gases from liquid water
J. Chem. Phys. 144, 154701 (2016)
https://doi.org/10.1063/1.4945625
Contact stiffness and damping of liquid films in dynamic atomic force microscope
J. Chem. Phys. 144, 154702 (2016)
https://doi.org/10.1063/1.4945713
Asymmetric and symmetric absorption peaks observed in infrared spectra of CO2 adsorbed on TiO2 nanotubes
J. Chem. Phys. 144, 154703 (2016)
https://doi.org/10.1063/1.4946790
Interfacial properties of binary mixtures of square-well molecules from Monte Carlo simulation
J. Chem. Phys. 144, 154705 (2016)
https://doi.org/10.1063/1.4947017
Polymers and Soft Matter
Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains
J. Chem. Phys. 144, 154901 (2016)
https://doi.org/10.1063/1.4946802
Dynamic and mechanical properties of supported lipid bilayers
J. Chem. Phys. 144, 154904 (2016)
https://doi.org/10.1063/1.4947038
Biological Molecules and Networks
Multi-shell model of ion-induced nucleic acid condensation
J. Chem. Phys. 144, 155101 (2016)
https://doi.org/10.1063/1.4945382
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.