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High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
A scalable algorithm of numerical real-time path integral for quantum dissipative systems
Understanding the methyl-TROSY effect over a wide range of magnetic fields
Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water
Dynamics of proton transfer reactions on silicon surfaces: OH-dissociation of methanol and water on Si(001)
PERSPECTIVES
COMMUNICATIONS
Finding multiple reaction pathways of ligand unbinding
J. Chem. Phys. 150, 221101 (2019)
https://doi.org/10.1063/1.5108638
ARTICLES
Theoretical Methods and Algorithms
High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
J. Chem. Phys. 150, 224102 (2019)
https://doi.org/10.1063/1.5095937
Guided proposals for efficient weighted stochastic simulation
J. Chem. Phys. 150, 224103 (2019)
https://doi.org/10.1063/1.5090979
Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
J. Chem. Phys. 150, 224104 (2019)
https://doi.org/10.1063/1.5096777
Quantum size effect affecting environment assisted electron capture in quantum confinements
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 224105 (2019)
https://doi.org/10.1063/1.5095999
Open system dynamics using Gaussian-based multiconfigurational time-dependent Hartree wavefunctions: Application to environment-modulated tunneling
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 224106 (2019)
https://doi.org/10.1063/1.5099983
Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics
J. Chem. Phys. 150, 224107 (2019)
https://doi.org/10.1063/1.5100503
A scalable algorithm of numerical real-time path integral for quantum dissipative systems
J. Chem. Phys. 150, 224108 (2019)
https://doi.org/10.1063/1.5100881
The microscopic Einstein-de Haas effect
J. Chem. Phys. 150, 224109 (2019)
https://doi.org/10.1063/1.5092223
Frozen-mode small polaron quantum master equation with variational bound for excitation energy transfer in molecular aggregates
In Special Collection:
Dynamics of Open Quantum Systems
J. Chem. Phys. 150, 224110 (2019)
https://doi.org/10.1063/1.5096287
Advanced Experimental Techniques
Fate of transient isomer of CH2I2: Mechanism and origin of ionic photoproducts formation unveiled by time-resolved x-ray liquidography
In Special Collection:
Ultrafast Spectroscopy and Diffraction from XUV to X-ray
J. Chem. Phys. 150, 224201 (2019)
https://doi.org/10.1063/1.5099002
Understanding the methyl-TROSY effect over a wide range of magnetic fields
J. Chem. Phys. 150, 224202 (2019)
https://doi.org/10.1063/1.5095757
Atoms, Molecules, and Clusters
An experimental and theoretical study of the C 1s ionization satellites in CH3I
J. Chem. Phys. 150, 224303 (2019)
https://doi.org/10.1063/1.5099699
Laser-cooling with an intermediate electronic state: Theoretical prediction on bismuth hydride
J. Chem. Phys. 150, 224305 (2019)
https://doi.org/10.1063/1.5094367
Liquids, Glasses, and Crystals
State variables for glasses: The case of amorphous ice
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224502 (2019)
https://doi.org/10.1063/1.5092586
Thermodynamic analysis of the stability of planar interfaces between coexisting phases and its application to supercooled water
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224503 (2019)
https://doi.org/10.1063/1.5097591
Vibrational dynamics of confined supercooled water
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224504 (2019)
https://doi.org/10.1063/1.5094147
Spectroscopic fingerprints in the low frequency spectrum of ice (Ih), clathrate hydrates, supercooled water, and hydrophobic hydration reveal similarities in the hydrogen bond network motifs
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224505 (2019)
https://doi.org/10.1063/1.5097218
Intermediate range O–O correlations in supercooled water down to 235 K
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224506 (2019)
https://doi.org/10.1063/1.5100811
Translational and rotational dynamics of high and low density TIP4P/2005 water
J. Chem. Phys. 150, 224507 (2019)
https://doi.org/10.1063/1.5079956
Effect of OH groups on the polyamorphic transition of polyol aqueous solutions
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224508 (2019)
https://doi.org/10.1063/1.5095649
Hysteresis in the temperature dependence of the IR bending vibration of deeply cooled confined water
In Special Collection:
Chemical Physics of Supercooled Water
J. Chem. Phys. 150, 224509 (2019)
https://doi.org/10.1063/1.5096988
Surfaces, Interfaces, and Materials
Ti-Ti bond at oxygen vacancy inducing the deep defect level in anatase TiO2 (101) surface
J. Chem. Phys. 150, 224702 (2019)
https://doi.org/10.1063/1.5108595
Dynamics of proton transfer reactions on silicon surfaces: OH-dissociation of methanol and water on Si(001)
In Special Collection:
JCP Editors' Choice 2019
J. Chem. Phys. 150, 224703 (2019)
https://doi.org/10.1063/1.5092804
Polymers and Soft Matter
Stratification of drying particle suspensions: Comparison of implicit and explicit solvent simulations
J. Chem. Phys. 150, 224901 (2019)
https://doi.org/10.1063/1.5066035
A parallel algorithm to produce long polymer chains in molecular dynamics
J. Chem. Phys. 150, 224902 (2019)
https://doi.org/10.1063/1.5065785
Biological Molecules and Networks
Aggregation rate of amyloid beta peptide is controlled by beta-content in monomeric state
J. Chem. Phys. 150, 225101 (2019)
https://doi.org/10.1063/1.5096379
Evolution of protein interfaces in multimers and fibrils
J. Chem. Phys. 150, 225102 (2019)
https://doi.org/10.1063/1.5086042
LETTERS TO THE EDITOR
Notes
N-loss photodissociation dynamics of N2O+(B2) near the NO+() + N(2P) dissociation limit
J. Chem. Phys. 150, 226101 (2019)
https://doi.org/10.1063/1.5096236
Errata
Erratum: “Free energy of adhesion of lipid bilayers on silica surfaces” [J. Chem. Phys. 148, 194704 (2018)]
J. Chem. Phys. 150, 229901 (2019)
https://doi.org/10.1063/1.5111197
