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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)
Feynman diagram description of 2D-Raman-THz spectroscopy applied to water
Inelastic scattering of photoelectrons from He nanodroplets
Elastic constants of ice Ih as described by semi-empirical water models
PERSPECTIVES
Non-photochemical laser-induced nucleation
J. Chem. Phys. 150, 040901 (2019)
https://doi.org/10.1063/1.5079328
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
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
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
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
Prediction of atomization energy using graph kernel and active learning
J. Chem. Phys. 150, 044107 (2019)
https://doi.org/10.1063/1.5078640
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
Feynman diagram description of 2D-Raman-THz spectroscopy applied to water
J. Chem. Phys. 150, 044202 (2019)
https://doi.org/10.1063/1.5079497
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
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
Peculiar relaxation dynamics of propylene carbonate derivatives
J. Chem. Phys. 150, 044504 (2019)
https://doi.org/10.1063/1.5055204
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
Unexpected calcium polyhydride CaH4: A possible route to dissociation of hydrogen molecules
J. Chem. Phys. 150, 044507 (2019)
https://doi.org/10.1063/1.5053650
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
Diffusion of polymer-grafted nanoparticles in a homopolymer matrix
J. Chem. Phys. 150, 044905 (2019)
https://doi.org/10.1063/1.5084146
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
