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Calculation of phase diagrams in the multithermal-multibaric ensemble
Integrated rate laws for processive and distributive enzymatic turnover
Vibronic structure of the cyanobutadiyne cation. I. VUV photoionization study of HC5N
Investigation of the surface species during temperature dependent dehydrogenation of naphthalene on Ni(111)
COMMUNICATIONS
Dependence of the virial exciton model on basis set and exact-exchange fraction
J. Chem. Phys. 150, 241101 (2019)
https://doi.org/10.1063/1.5109675
ARTICLES
Theoretical Methods and Algorithms
Scaling methods for accelerating kinetic Monte Carlo simulations of chemical reaction networks
J. Chem. Phys. 150, 244101 (2019)
https://doi.org/10.1063/1.5096774
State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 244102 (2019)
https://doi.org/10.1063/1.5096276
Coarse-graining of many-body path integrals: Theory and numerical approximations
J. Chem. Phys. 150, 244103 (2019)
https://doi.org/10.1063/1.5097141
Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 244104 (2019)
https://doi.org/10.1063/1.5100102
A quantum-mechanical tier model for phonon-driven vibrational relaxation dynamics of adsorbates at surfaces
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 244105 (2019)
https://doi.org/10.1063/1.5099902
Lead geometry and transport statistics in molecular junctions
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 244107 (2019)
https://doi.org/10.1063/1.5096244
Parallel replica dynamics simulations of reactions in shock compressed liquid benzene
J. Chem. Phys. 150, 244108 (2019)
https://doi.org/10.1063/1.5092209
Efficient construction of generalized master equation memory kernels for multi-state systems from nonadiabatic quantum-classical dynamics
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 244109 (2019)
https://doi.org/10.1063/1.5095715
Improve the performance of machine-learning potentials by optimizing descriptors
J. Chem. Phys. 150, 244110 (2019)
https://doi.org/10.1063/1.5097293
Galerkin approximation of dynamical quantities using trajectory data
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 150, 244111 (2019)
https://doi.org/10.1063/1.5063730
REVO: Resampling of ensembles by variation optimization
J. Chem. Phys. 150, 244112 (2019)
https://doi.org/10.1063/1.5100521
Machine learning for potential energy surfaces: An extensive database and assessment of methods
J. Chem. Phys. 150, 244113 (2019)
https://doi.org/10.1063/1.5100141
Towards density functional approximations from coupled cluster correlation energy densities
J. Chem. Phys. 150, 244116 (2019)
https://doi.org/10.1063/1.5094788
Evaluation of full valence correlation energies and gradients
J. Chem. Phys. 150, 244117 (2019)
https://doi.org/10.1063/1.5100934
Semiclassical vibrational spectroscopy with Hessian databases
J. Chem. Phys. 150, 244118 (2019)
https://doi.org/10.1063/1.5109086
Calculation of phase diagrams in the multithermal-multibaric ensemble
J. Chem. Phys. 150, 244119 (2019)
https://doi.org/10.1063/1.5102104
Integrated rate laws for processive and distributive enzymatic turnover
J. Chem. Phys. 150, 244120 (2019)
https://doi.org/10.1063/1.5097576
Advanced Experimental Techniques
In situ x-ray diffraction study of polyamorphism in H2O under isothermal compression and decompression
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 244201 (2019)
https://doi.org/10.1063/1.5100958
Atoms, Molecules, and Clusters
Atomic-resolution imaging of carbonyl sulfide by laser-induced electron diffraction
In Special Collection:
JCP Editors' Choice 2019
J. Chem. Phys. 150, 244301 (2019)
https://doi.org/10.1063/1.5093959
Double- and multi-slit interference in photodetachment from nanometer organic molecular anions
J. Chem. Phys. 150, 244302 (2019)
https://doi.org/10.1063/1.5100799
Vibronic structure of the cyanobutadiyne cation. I. VUV photoionization study of HC5N
J. Chem. Phys. 150, 244304 (2019)
https://doi.org/10.1063/1.5097688
Liquids, Glasses, and Crystals
Amorphous and crystalline ices studied by dielectric spectroscopy
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 244501 (2019)
https://doi.org/10.1063/1.5100785
On the “Born” term used in thermodynamic models for electrolytes
J. Chem. Phys. 150, 244503 (2019)
https://doi.org/10.1063/1.5096598
Glass polymorphism in TIP4P/2005 water: A description based on the potential energy landscape formalism
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 244506 (2019)
https://doi.org/10.1063/1.5100346
Water’s two-critical-point scenario in the Ising paradigm
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 244509 (2019)
https://doi.org/10.1063/1.5096890
Surfaces, Interfaces, and Materials
Characterization of colloidal nanocrystal surface structure using small angle neutron scattering and efficient Bayesian parameter estimation
In Special Collection:
Colloidal Quantum Dots
J. Chem. Phys. 150, 244702 (2019)
https://doi.org/10.1063/1.5108904
Optical signatures of pentacene in soft rare-gas environments
J. Chem. Phys. 150, 244703 (2019)
https://doi.org/10.1063/1.5097553
Investigation of the surface species during temperature dependent dehydrogenation of naphthalene on Ni(111)
J. Chem. Phys. 150, 244704 (2019)
https://doi.org/10.1063/1.5098533
Polymers and Soft Matter
A coarse-grain model for entangled polyethylene melts and polyethylene crystallization
J. Chem. Phys. 150, 244901 (2019)
https://doi.org/10.1063/1.5092229
Extension of Wertheim’s thermodynamic perturbation theory to include higher order graph integrals
J. Chem. Phys. 150, 244902 (2019)
https://doi.org/10.1063/1.5085116
Biological Molecules and Networks
LETTERS TO THE EDITOR
Errata
Erratum: “Reaction rate constant for radiative association of CF+” [J. Chem. Phys. 144, 044302 (2016)]
J. Chem. Phys. 150, 249901 (2019)
https://doi.org/10.1063/1.5109231
