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Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
Selectivity of H2O2 and O2 by water oxidation on metal oxide surfaces
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
O2 reduction on a Au film electrode in an ionic liquid in the absence and presence of Mg2+ ions: Product formation and adlayer dynamics
Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)
Inelastic scattering of photoelectrons from He nanodroplets
Elastic constants of ice Ih as described by semi-empirical water models
Issues
PERSPECTIVES
COMMUNICATIONS
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression
J. Chem. Phys. 150, 041101 (2019)
https://doi.org/10.1063/1.5086358
Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability
J. Chem. Phys. 150, 041102 (2019)
https://doi.org/10.1063/1.5083021
Complex adiabatic connection: A hidden non-Hermitian path from ground to excited states
J. Chem. Phys. 150, 041103 (2019)
https://doi.org/10.1063/1.5085121
SPECIAL TOPIC: INTERFACIAL ELECTROCHEMISTRY AND PHOTO(ELECTRO)CATALYSIS
Preface
Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041401 (2019)
https://doi.org/10.1063/1.5088351
Perspectives
Ultrathin oxide layers for nanoscale integration of molecular light absorbers, catalysts, and complete artificial photosystems
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041501 (2019)
https://doi.org/10.1063/1.5052453
Articles
Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041701 (2019)
https://doi.org/10.1063/1.5043538
Multistep and multiscale electron transfer and localization dynamics at a model electrolyte/metal interface
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041702 (2019)
https://doi.org/10.1063/1.5047033
Glycerol electrooxidation on Pd modified Au surfaces in alkaline media: Effect of the deposition method
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041703 (2019)
https://doi.org/10.1063/1.5048489
Face-centered tetragonal (FCT) Fe and Co alloys of Pt as catalysts for the oxygen reduction reaction (ORR): A DFT study
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041704 (2019)
https://doi.org/10.1063/1.5049674
High resolution transmission electron microscopy and electronic structure theory investigation of platinum nanoparticles on carbon black
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041705 (2019)
https://doi.org/10.1063/1.5047666
Grand-canonical approach to density functional theory of electrocatalytic systems: Thermodynamics of solid-liquid interfaces at constant ion and electrode potentials
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041706 (2019)
https://doi.org/10.1063/1.5047829
Understanding the electrochemical double layer at the hematite/water interface: A first principles molecular dynamics study
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041707 (2019)
https://doi.org/10.1063/1.5047930
Elementary kinetics of nitrogen electroreduction on Fe surfaces
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041708 (2019)
https://doi.org/10.1063/1.5048036
Stark effect or coverage dependence? Disentangling the EC-SEIRAS vibrational shift of sulfate on Au(111)
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041709 (2019)
https://doi.org/10.1063/1.5047941
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
Christoph Hille; Stefan Ringe; Martin Deimel; Christian Kunkel; William E. Acree; Karsten Reuter; Harald Oberhofer
J. Chem. Phys. 150, 041710 (2019)
https://doi.org/10.1063/1.5050938
A comparison of surface hopping approaches for capturing metal-molecule electron transfer: A broadened classical master equation versus independent electron surface hopping
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041711 (2019)
https://doi.org/10.1063/1.5050235
Selectivity of H2O2 and O2 by water oxidation on metal oxide surfaces
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041712 (2019)
https://doi.org/10.1063/1.5046886
Suppression of poisoning of photocathode catalysts in photoelectrochemical cells for highly stable sunlight-driven overall water splitting
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041713 (2019)
https://doi.org/10.1063/1.5052590
Electronic and optical properties of pristine, N- and S-doped water-covered TiO2 nanotube surfaces
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041714 (2019)
https://doi.org/10.1063/1.5050090
Voltage effects on the stability of Pd ensembles in Pd–Au/Au(111) surface alloys
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041715 (2019)
https://doi.org/10.1063/1.5054124
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
,
JCP Editors' Choice 2018
J. Chem. Phys. 150, 041716 (2019)
https://doi.org/10.1063/1.5054843
Quantifying robustness of DFT predicted pathways and activity determining elementary steps for electrochemical reactions
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041717 (2019)
https://doi.org/10.1063/1.5056167
New aspects of operando Raman spectroscopy applied to electrochemical CO2 reduction on Cu foams
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041718 (2019)
https://doi.org/10.1063/1.5054109
Barriers for interfacial back-electron transfer: A comparison between TiO2 and SnO2/TiO2 core/shell structures
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041719 (2019)
https://doi.org/10.1063/1.5054604
Self-assembling of formic acid on the partially oxidized p(2 1) Cu(110) surface reconstruction at low coverages
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041720 (2019)
https://doi.org/10.1063/1.5046697
DFT-MD of the (110)-Co3O4 cobalt oxide semiconductor in contact with liquid water, preliminary chemical and physical insights into the electrochemical environment
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
,
JCP Editors' Choice 2018
J. Chem. Phys. 150, 041721 (2019)
https://doi.org/10.1063/1.5053729
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
,
JCP Editors' Choice 2018
J. Chem. Phys. 150, 041722 (2019)
https://doi.org/10.1063/1.5054588
First principles studies of self-diffusion processes on metallic lithium surfaces
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041723 (2019)
https://doi.org/10.1063/1.5056226
O2 reduction on a Au film electrode in an ionic liquid in the absence and presence of Mg2+ ions: Product formation and adlayer dynamics
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041724 (2019)
https://doi.org/10.1063/1.5051982
Exploring chemical speciation at electrified interfaces using detailed continuum models
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041725 (2019)
https://doi.org/10.1063/1.5058159
Chlorine evolution reaction electrocatalysis on RuO2(110) and IrO2(110) grown using molecular-beam epitaxy
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041726 (2019)
https://doi.org/10.1063/1.5051429
Light-driven water oxidation by a dye-sensitized photoanode with a chromophore/catalyst assembly on a mesoporous double-shell electrode
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
Qing Liu; Degao Wang; Bing Shan; Benjamin D. Sherman; Seth L. Marquard; Michael S. Eberhart; Meichuan Liu; Chunhui Li; Thomas J. Meyer
J. Chem. Phys. 150, 041727 (2019)
https://doi.org/10.1063/1.5048780
Effect of surface-bound sulfide on oxygen reduction reaction on Pt: Breaking the scaling relationship and mechanistic insights
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041728 (2019)
https://doi.org/10.1063/1.5053815
Why does NiOOH cocatalyst increase the oxygen evolution activity of -Fe2O3?
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041729 (2019)
https://doi.org/10.1063/1.5063771
Grand canonical simulations of electrochemical interfaces in implicit solvation models
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
J. Chem. Phys. 150, 041730 (2019)
https://doi.org/10.1063/1.5054580
Structural and electronic properties of Fe dopants in cobalt oxide nanoislands on Au(111)
In Special Collection:
Interfacial Electrochemistry and Photo(electro)catalysis
,
JCP Editors' Choice 2018
Jonathan Rodríguez-Fernández; Zhaozong Sun; Liang Zhang; Ting Tan; Anthony Curto; Jakob Fester; Aleksandra Vojvodic; Jeppe V. Lauritsen
J. Chem. Phys. 150, 041731 (2019)
https://doi.org/10.1063/1.5052336
ARTICLES
Theoretical Methods and Algorithms
Ehrenfest+R dynamics. I. A mixed quantum–classical electrodynamics simulation of spontaneous emission
J. Chem. Phys. 150, 044102 (2019)
https://doi.org/10.1063/1.5057365
Ehrenfest+R dynamics. II. A semiclassical QED framework for Raman scattering
J. Chem. Phys. 150, 044103 (2019)
https://doi.org/10.1063/1.5057366
New homogenization approaches for stochastic transport through heterogeneous media
J. Chem. Phys. 150, 044104 (2019)
https://doi.org/10.1063/1.5067290
Uncertainty quantification for Markov state models of biomolecules constructed using rare event acceleration techniques
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 150, 044106 (2019)
https://doi.org/10.1063/1.5066278
Enspara: Modeling molecular ensembles with scalable data structures and parallel computing
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 150, 044108 (2019)
https://doi.org/10.1063/1.5063794
Nonlinear dynamics of a chemically-active drop: From steady to chaotic self-propulsion
In Special Collection:
Chemical Physics of Active Matter
J. Chem. Phys. 150, 044110 (2019)
https://doi.org/10.1063/1.5080539
Advanced Experimental Techniques
Quantum-state-resolved studies of aqueous evaporation dynamics: NO ejection from a liquid water microjet
J. Chem. Phys. 150, 044201 (2019)
https://doi.org/10.1063/1.5083050
Atoms, Molecules, and Clusters
Spectroscopic identification of the low-lying electronic states of S2 molecule
J. Chem. Phys. 150, 044302 (2019)
https://doi.org/10.1063/1.5080458
Quantum coherent control of H3+ formation in strong fields
J. Chem. Phys. 150, 044303 (2019)
https://doi.org/10.1063/1.5070067
Inelastic scattering of photoelectrons from He nanodroplets
M. Shcherbinin; F. Vad Westergaard; M. Hanif; S. R. Krishnan; A. C. LaForge; R. Richter; T. Pfeifer; M. Mudrich
J. Chem. Phys. 150, 044304 (2019)
https://doi.org/10.1063/1.5074130
Atomic photoionization cross sections beyond the electric dipole approximation
J. Chem. Phys. 150, 044306 (2019)
https://doi.org/10.1063/1.5083649
Vibrational coherence in the composition-selected wavepacket of photoexcited pyrimidine
J. Chem. Phys. 150, 044308 (2019)
https://doi.org/10.1063/1.5083681
Liquids, Glasses, and Crystals
Generalized single-parameter aging tests and their application to glycerol
J. Chem. Phys. 150, 044501 (2019)
https://doi.org/10.1063/1.5066387
Modifier clustering and avoidance principle in borosilicate glasses: A molecular dynamics study
J. Chem. Phys. 150, 044502 (2019)
https://doi.org/10.1063/1.5051746
Elastic constants of ice Ih as described by semi-empirical water models
J. Chem. Phys. 150, 044503 (2019)
https://doi.org/10.1063/1.5082743
Simulated XUV photoelectron spectra of THz-pumped liquid water
J. Chem. Phys. 150, 044505 (2019)
https://doi.org/10.1063/1.5054272
Fragility and aging behavior of SixSe1−x glasses and liquids
J. Chem. Phys. 150, 044506 (2019)
https://doi.org/10.1063/1.5080225
Surfaces, Interfaces, and Materials
Interpretation of Young’s equation for a liquid droplet on a flat and smooth solid surface: Mechanical and thermodynamic routes with a simple Lennard-Jones liquid
In Special Collection:
JCP Editors' Choice 2019
J. Chem. Phys. 150, 044701 (2019)
https://doi.org/10.1063/1.5053881
First principles calculations of optical properties for oxygen vacancies in binary metal oxides
J. Chem. Phys. 150, 044702 (2019)
https://doi.org/10.1063/1.5078682
Water adsorption on olivine(010) surfaces: Effect of alkali and transition metal cation doping
J. Chem. Phys. 150, 044703 (2019)
https://doi.org/10.1063/1.5058770
Self-assembly in two-dimensional mixtures of Janus disks and isotropic particles
J. Chem. Phys. 150, 044705 (2019)
https://doi.org/10.1063/1.5063292
The surface affinity of cations depends on both the cations and the nature of the surface
In Special Collection:
Nonlinear Spectroscopy and Interfacial Structure and Dynamics
J. Chem. Phys. 150, 044706 (2019)
https://doi.org/10.1063/1.5065075
Molecular structure and vibrational spectra at water/poly(2-methoxyethylacrylate) and water/poly(methyl methacrylate) interfaces: A molecular dynamics simulation study
In Special Collection:
Nonlinear Spectroscopy and Interfacial Structure and Dynamics
J. Chem. Phys. 150, 044707 (2019)
https://doi.org/10.1063/1.5074144
Scanning tunneling microscopy study of PTCDI on Sn/Si(111)-
J. Chem. Phys. 150, 044709 (2019)
https://doi.org/10.1063/1.5070120
Polymers and Soft Matter
Theoretical analysis of screened many-body electrostatic interactions between charged polarizable particles
J. Chem. Phys. 150, 044901 (2019)
https://doi.org/10.1063/1.5079515
Phoretic and hydrodynamic interactions of weakly confined autophoretic particles
In Special Collection:
Chemical Physics of Active Matter
J. Chem. Phys. 150, 044902 (2019)
https://doi.org/10.1063/1.5065656
Pair and many-body interactions between ligated Au nanoparticles
J. Chem. Phys. 150, 044904 (2019)
https://doi.org/10.1063/1.5064545
Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions
J. Chem. Phys. 150, 044906 (2019)
https://doi.org/10.1063/1.5051775
Shape transformation and manipulation of a vesicle by active particles
J. Chem. Phys. 150, 044907 (2019)
https://doi.org/10.1063/1.5078694
LETTERS TO THE EDITOR
Errata
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.