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PERSPECTIVES
Perspective: Quantum Hamiltonians for optical interactions
J. Chem. Phys. 148, 040901 (2018)
https://doi.org/10.1063/1.5018399
COMMUNICATIONS
Communication: Electronic flux induced by crossing the transition state
J. Chem. Phys. 148, 041101 (2018)
https://doi.org/10.1063/1.5018236
Communication: Modeling electrolyte mixtures with concentration dependent dielectric permittivity
J. Chem. Phys. 148, 041102 (2018)
https://doi.org/10.1063/1.5018195
ARTICLES
Theoretical Methods and Algorithms
Effects of temperature and mass conservation on the typical chemical sequences of hydrogen oxidation
J. Chem. Phys. 148, 044102 (2018)
https://doi.org/10.1063/1.5012760
SSAGES: Software Suite for Advanced General Ensemble Simulations
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 148, 044104 (2018)
https://doi.org/10.1063/1.5008853
Energetics of charged metal clusters containing vacancies
J. Chem. Phys. 148, 044105 (2018)
https://doi.org/10.1063/1.5017961
Lowering of the complexity of quantum chemistry methods by choice of representation
J. Chem. Phys. 148, 044106 (2018)
https://doi.org/10.1063/1.5007779
On the difference between variational and unitary coupled cluster theories
J. Chem. Phys. 148, 044107 (2018)
https://doi.org/10.1063/1.5011033
Kinetic energy classification and smoothing for compact B-spline basis sets in quantum Monte Carlo
J. Chem. Phys. 148, 044110 (2018)
https://doi.org/10.1063/1.4994817
Theoretical restrictions on longest implicit time scales in Markov state models of biomolecular dynamics
J. Chem. Phys. 148, 044111 (2018)
https://doi.org/10.1063/1.5005058
Singlet-triplet splittings from the virial theorem and single-particle excitation energies
J. Chem. Phys. 148, 044112 (2018)
https://doi.org/10.1063/1.5012033
Breit corrections to individual atomic and molecular orbital energies
J. Chem. Phys. 148, 044113 (2018)
https://doi.org/10.1063/1.5017986
Rapid sampling of stochastic displacements in Brownian dynamics simulations with stresslet constraints
J. Chem. Phys. 148, 044114 (2018)
https://doi.org/10.1063/1.5005887
Non-adiabatic quantum reactive scattering in hyperspherical coordinates
J. Chem. Phys. 148, 044116 (2018)
https://doi.org/10.1063/1.5014989
Advanced Experimental Techniques
High pressure luminescence of Nd3+ in YAlO3 perovskite nanocrystals: A crystal-field analysis
J. Chem. Phys. 148, 044201 (2018)
https://doi.org/10.1063/1.5010150
Atoms, Molecules, and Clusters
A high-resolution photoelectron imaging and theoretical study of CP− and C2P−
J. Chem. Phys. 148, 044301 (2018)
https://doi.org/10.1063/1.5008570
Formation of He4+ via electron impact of helium droplets
J. Chem. Phys. 148, 044302 (2018)
https://doi.org/10.1063/1.5001715
Microwave spectroscopy of 2-(trifluoromethyl)pyridine⋯water complex: Molecular structure and hydrogen bond
J. Chem. Phys. 148, 044306 (2018)
https://doi.org/10.1063/1.5018164
Photodissociation dynamics of the simplest alkyl peroxy radicals, CH3OO and C2H5OO, at 248 nm
J. Chem. Phys. 148, 044309 (2018)
https://doi.org/10.1063/1.5011985
Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach
J. Chem. Phys. 148, 044310 (2018)
https://doi.org/10.1063/1.5012131
Lanthanum-mediated dehydrogenation of butenes: Spectroscopy and formation of La(C4H6) isomers
J. Chem. Phys. 148, 044312 (2018)
https://doi.org/10.1063/1.5017615
Ab initio potential and rotational spectra of the CO–N2 complex
J. Chem. Phys. 148, 044313 (2018)
https://doi.org/10.1063/1.5013115
Liquids, Glasses, and Crystals
Vitrification and gelation in sticky spheres
J. Chem. Phys. 148, 044501 (2018)
https://doi.org/10.1063/1.5000263
Power functional theory for Newtonian many-body dynamics
J. Chem. Phys. 148, 044502 (2018)
https://doi.org/10.1063/1.5008608
Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions
In Special Collection:
Ions in Water
J. Chem. Phys. 148, 044505 (2018)
https://doi.org/10.1063/1.5016554
Behavior of intermolecular interactions in α-glycine under high pressure
J. Chem. Phys. 148, 044507 (2018)
https://doi.org/10.1063/1.5009980
Kinetic boundaries and phase transformations of ice i at high pressure
J. Chem. Phys. 148, 044508 (2018)
https://doi.org/10.1063/1.5017507
Magnetic properties and core electron binding energies of liquid water
J. Chem. Phys. 148, 044510 (2018)
https://doi.org/10.1063/1.5011037
Surfaces, Interfaces, and Materials
Electronic excitations of manganese phthalocyanine molecules
J. Chem. Phys. 148, 044701 (2018)
https://doi.org/10.1063/1.5008916
Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional study
J. Chem. Phys. 148, 044705 (2018)
https://doi.org/10.1063/1.5010687
Driving spin transition at interface: Role of adsorption configurations
J. Chem. Phys. 148, 044706 (2018)
https://doi.org/10.1063/1.5007739
Polymers and Soft Matter
Particle-based membrane model for mesoscopic simulation of cellular dynamics
J. Chem. Phys. 148, 044901 (2018)
https://doi.org/10.1063/1.5009107
Enhanced gel formation in binary mixtures of nanocolloids with short-range attraction
J. Chem. Phys. 148, 044902 (2018)
https://doi.org/10.1063/1.5007038
Biological Molecules and Networks
Conversion between parallel and antiparallel -sheets in wild-type and Iowa mutant A fibrils
J. Chem. Phys. 148, 045103 (2018)
https://doi.org/10.1063/1.5016166
Optimized “detectors” for dynamics analysis in solid-state NMR
J. Chem. Phys. 148, 045104 (2018)
https://doi.org/10.1063/1.5013316
Influence of electric field on the amyloid-β(29-42) peptides embedded in a membrane bilayer
J. Chem. Phys. 148, 045105 (2018)
https://doi.org/10.1063/1.5018459
Early stage aggregation of a coarse-grained model of polyglutamine
J. Chem. Phys. 148, 045106 (2018)
https://doi.org/10.1063/1.5010888
Surface damage in cystine, an amino acid dimer, induced by keV ions
J. Chem. Phys. 148, 045107 (2018)
https://doi.org/10.1063/1.5011816