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Iterative quantum-classical path integral with dynamically consistent state hopping
COMMUNICATIONS
Communication: A simplified coupled-cluster Lagrangian for polarizable embedding
J. Chem. Phys. 144, 041101 (2016)
https://doi.org/10.1063/1.4940895
Communication: Rigidification of a lipid bilayer by an incorporated n-alkane
J. Chem. Phys. 144, 041103 (2016)
https://doi.org/10.1063/1.4941059
ARTICLES
Theoretical Methods and Algorithms
Biased transport of Brownian particles in a weakly corrugated serpentine channel
J. Chem. Phys. 144, 044101 (2016)
https://doi.org/10.1063/1.4940314
The distinguishable cluster approach from a screened Coulomb formalism
J. Chem. Phys. 144, 044102 (2016)
https://doi.org/10.1063/1.4940398
Transform-limited-pulse representation of excitation with natural incoherent light
J. Chem. Phys. 144, 044103 (2016)
https://doi.org/10.1063/1.4940028
Exact two-component relativistic energy band theory and application
J. Chem. Phys. 144, 044105 (2016)
https://doi.org/10.1063/1.4940140
Stark-assisted quantum confinement of wavepackets. A coupling of nonadiabatic interaction and CW-laser
J. Chem. Phys. 144, 044107 (2016)
https://doi.org/10.1063/1.4940341
Iterative quantum-classical path integral with dynamically consistent state hopping
J. Chem. Phys. 144, 044108 (2016)
https://doi.org/10.1063/1.4939950
Gauge-invariant expectation values of the energy of a molecule in an electromagnetic field
J. Chem. Phys. 144, 044109 (2016)
https://doi.org/10.1063/1.4938564
Linked coupled cluster Monte Carlo
J. Chem. Phys. 144, 044111 (2016)
https://doi.org/10.1063/1.4940317
Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations
J. Chem. Phys. 144, 044112 (2016)
https://doi.org/10.1063/1.4939532
A generalized Poisson solver for first-principles device simulations
J. Chem. Phys. 144, 044113 (2016)
https://doi.org/10.1063/1.4940796
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
J. Chem. Phys. 144, 044114 (2016)
https://doi.org/10.1063/1.4940734
Advanced Experimental Techniques
Determination of ground and excited state dipole moments via electronic Stark spectroscopy: 5-methoxyindole
J. Chem. Phys. 144, 044201 (2016)
https://doi.org/10.1063/1.4940689
Atoms, Molecules, and Clusters
Reaction rate constant for radiative association of CF+
J. Chem. Phys. 144, 044302 (2016)
https://doi.org/10.1063/1.4940216
Double photoionization of halogenated benzene
J. Chem. Phys. 144, 044304 (2016)
https://doi.org/10.1063/1.4940903
Microwave measurements of the tropolone–formic acid doubly hydrogen bonded dimer
J. Chem. Phys. 144, 044306 (2016)
https://doi.org/10.1063/1.4940775
High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C3 molecule
J. Chem. Phys. 144, 044307 (2016)
https://doi.org/10.1063/1.4940780
Rotational and angular distributions of NO products from NO-Rg (Rg = He, Ne, Ar) complex photodissociation
J. Chem. Phys. 144, 044309 (2016)
https://doi.org/10.1063/1.4940690
Liquids, Glasses, and Crystals
Molecular simulations and density functional theory calculations of bromine in clathrate hydrate phases
J. Chem. Phys. 144, 044501 (2016)
https://doi.org/10.1063/1.4940321
Surfaces, Interfaces, and Materials
Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional
J. Chem. Phys. 144, 044702 (2016)
https://doi.org/10.1063/1.4939520
Nonequilibrium study of the intrinsic free-energy profile across a liquid-vapour interface
J. Chem. Phys. 144, 044703 (2016)
https://doi.org/10.1063/1.4940137
CO oxidation on Pt(111) at near ambient pressures
J. Chem. Phys. 144, 044706 (2016)
https://doi.org/10.1063/1.4940318
Super-Maxwellian helium evaporation from pure and salty water
J. Chem. Phys. 144, 044707 (2016)
https://doi.org/10.1063/1.4940144
Computational study of pressure-driven methane transport in hierarchical nanostructured porous carbons
J. Chem. Phys. 144, 044708 (2016)
https://doi.org/10.1063/1.4940427
Determination of the critical micelle concentration in simulations of surfactant systems
J. Chem. Phys. 144, 044709 (2016)
https://doi.org/10.1063/1.4940687
Polymers and Soft Matter
Partial wrapping and spontaneous endocytosis of spherical nanoparticles by tensionless lipid membranes
J. Chem. Phys. 144, 044901 (2016)
https://doi.org/10.1063/1.4939764
LETTERS TO THE EDITOR
Errata
Erratum: “Going beyond ‘no-pair relativistic quantum chemistry’” [J. Chem. Phys. 139, 014108 (2013)]
J. Chem. Phys. 144, 049901 (2016)
https://doi.org/10.1063/1.4940777
