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Perspective: Current advances in solid-state NMR spectroscopy
Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles
PERSPECTIVES
Perspective: Current advances in solid-state NMR spectroscopy
J. Chem. Phys. 149, 040901 (2018)
https://doi.org/10.1063/1.5038547
COMMUNICATIONS
Communication: Critical behavior in graphene: Spinodal instability at room temperature
J. Chem. Phys. 149, 041102 (2018)
https://doi.org/10.1063/1.5045528
Communication: Random-phase approximation excitation energies from approximate equation-of-motion coupled-cluster doubles
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 149, 041103 (2018)
https://doi.org/10.1063/1.5032314
ARTICLES
Theoretical Methods and Algorithms
Mesoscopic coarse-grained representations of fluids rigorously derived from atomistic models
J. Chem. Phys. 149, 044104 (2018)
https://doi.org/10.1063/1.5039738
Trapping of diffusing particles by short absorbing spikes periodically protruding from reflecting base
J. Chem. Phys. 149, 044106 (2018)
https://doi.org/10.1063/1.5040774
Transient anomalous diffusion with Prabhakar-type memory
J. Chem. Phys. 149, 044107 (2018)
https://doi.org/10.1063/1.5042075
Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction
J. Chem. Phys. 149, 044108 (2018)
https://doi.org/10.1063/1.5037283
Orbital-invariant spin-extended approximate coupled-cluster for multi-reference systems
J. Chem. Phys. 149, 044109 (2018)
https://doi.org/10.1063/1.5036542
Reciprocal transformation of seniority number restricted wave function
J. Chem. Phys. 149, 044111 (2018)
https://doi.org/10.1063/1.5032129
Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling
J. Chem. Phys. 149, 044112 (2018)
https://doi.org/10.1063/1.5035114
Symmetric quasi-classical dynamics with quasi-diabatic propagation scheme
J. Chem. Phys. 149, 044115 (2018)
https://doi.org/10.1063/1.5036787
A new approach for the prediction of partition functions using machine learning techniques
J. Chem. Phys. 149, 044118 (2018)
https://doi.org/10.1063/1.5037098
On regularizing the ML-MCTDH equations of motion
J. Chem. Phys. 149, 044119 (2018)
https://doi.org/10.1063/1.5042776
Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method
J. Chem. Phys. 149, 044120 (2018)
https://doi.org/10.1063/1.5040786
Atoms, Molecules, and Clusters
Additive polarizabilities of halides in ionic liquids and organic solvents
J. Chem. Phys. 149, 044302 (2018)
https://doi.org/10.1063/1.5043156
Mutual neutralization of and with the atomic halide anions and
J. Chem. Phys. 149, 044303 (2018)
https://doi.org/10.1063/1.5036522
Short-pulse-induced solute migration in the C49H43ClO6 + 1,2 dichloroethane solution
J. Chem. Phys. 149, 044304 (2018)
https://doi.org/10.1063/1.5025657
Bond dissociation energies of TiC, ZrC, HfC, ThC, NbC, and TaC
J. Chem. Phys. 149, 044306 (2018)
https://doi.org/10.1063/1.5041422
Trajectory surface hopping study of propane photodissociation dynamics at 157 nm
J. Chem. Phys. 149, 044308 (2018)
https://doi.org/10.1063/1.5037676
Photochemistry and spectroscopy of small hydrated magnesium clusters Mg+(H2O)n, n = 1–5
J. Chem. Phys. 149, 044309 (2018)
https://doi.org/10.1063/1.5037401
Liquids, Glasses, and Crystals
Kinetic analysis of homogeneous droplet nucleation using large-scale molecular dynamics simulations
J. Chem. Phys. 149, 044504 (2018)
https://doi.org/10.1063/1.5037647
A molecular equation of state for alcohols which includes steric hindrance in hydrogen bonding
J. Chem. Phys. 149, 044505 (2018)
https://doi.org/10.1063/1.5041454
Peptide model systems: Correlation between thermophilicity and hydrophilicity
J. Chem. Phys. 149, 044506 (2018)
https://doi.org/10.1063/1.5042051
Reorientation kinetics of hydroxyl groups in anatase TiO2
J. Chem. Phys. 149, 044507 (2018)
https://doi.org/10.1063/1.5039584
Eshelby description of highly viscous flow—Half model, half theory
J. Chem. Phys. 149, 044508 (2018)
https://doi.org/10.1063/1.5042361
Surfaces, Interfaces, and Materials
Photoelectron spectroscopy studies of PTCDI on Ag/Si(111)-
J. Chem. Phys. 149, 044702 (2018)
https://doi.org/10.1063/1.5038721
Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001)
J. Chem. Phys. 149, 044703 (2018)
https://doi.org/10.1063/1.5043517
The pressure tensor across a liquid-vapour interface
J. Chem. Phys. 149, 044705 (2018)
https://doi.org/10.1063/1.5020991
Detailed analysis of transitions in the CO oxidation on palladium(111) under noisy conditions
J. Chem. Phys. 149, 044706 (2018)
https://doi.org/10.1063/1.5040704
Polymers and Soft Matter
A third and fourth order perturbation theory for dipolar hard spheres
J. Chem. Phys. 149, 044901 (2018)
https://doi.org/10.1063/1.5035421
Scaling analysis of the viscoelastic response of linear polymers
J. Chem. Phys. 149, 044902 (2018)
https://doi.org/10.1063/1.5038643
Extracting structural information from MEH-PPV optical spectra
J. Chem. Phys. 149, 044903 (2018)
https://doi.org/10.1063/1.5041938
Biological Molecules and Networks
Phase transition in thermodynamically consistent biochemical oscillators
J. Chem. Phys. 149, 045101 (2018)
https://doi.org/10.1063/1.5032104
The hydration structure of methylthiolate from QM/MM molecular dynamics
J. Chem. Phys. 149, 045103 (2018)
https://doi.org/10.1063/1.5038010
Universal effects of solvent species on the stabilized structure of a protein
J. Chem. Phys. 149, 045105 (2018)
https://doi.org/10.1063/1.5042111
