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Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook
Bonding and thermal stability of cysteine on single-crystalline iron oxide surfaces and Pt(111)
Interaction of ZnO nanorods with plasmonic metal nanoparticles and semiconductor quantum dots
Dark plasmon modes for efficient hot electron generation in multilayers of gold nanoparticles
PERSPECTIVES
Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook
J. Chem. Phys. 152, 060901 (2020)
https://doi.org/10.1063/1.5127780
COMMUNICATIONS
Comparing steady state photothermalization dynamics in copper and gold nanostructures
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 061101 (2020)
https://doi.org/10.1063/1.5139665
Metal adsorbate interactions and the convergence of density functional calculations
J. Chem. Phys. 152, 061102 (2020)
https://doi.org/10.1063/1.5134082
ARTICLES
Theoretical Methods and Algorithms
Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 152, 064102 (2020)
https://doi.org/10.1063/1.5131720
Non-Markov bond model for dynamic force spectroscopy
J. Chem. Phys. 152, 064104 (2020)
https://doi.org/10.1063/1.5134742
Configuration interaction approaches for solving quantum impurity models
J. Chem. Phys. 152, 064105 (2020)
https://doi.org/10.1063/1.5131624
Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 064106 (2020)
https://doi.org/10.1063/1.5133659
An efficient method for strongly correlated electrons in two-dimensions
J. Chem. Phys. 152, 064108 (2020)
https://doi.org/10.1063/1.5140985
Dissipative particle dynamics with energy conservation: Isoenergetic integration and transport properties
J. Chem. Phys. 152, 064112 (2020)
https://doi.org/10.1063/1.5119778
BDF: A relativistic electronic structure program package
J. Chem. Phys. 152, 064113 (2020)
https://doi.org/10.1063/1.5143173
Atoms, Molecules, and Clusters
Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 064301 (2020)
https://doi.org/10.1063/1.5129366
The unusual symmetry of hexafluoro-o-xylene—A microwave spectroscopy and computational study
J. Chem. Phys. 152, 064302 (2020)
https://doi.org/10.1063/1.5142169
Torsions, low-frequency vibrations, and vibration–torsion (“vibtor”) levels in the m-chlorotoluene cation
J. Chem. Phys. 152, 064303 (2020)
https://doi.org/10.1063/1.5142992
Spectroscopic characterization of the first excited state and photochemistry of the HO3 radical
J. Chem. Phys. 152, 064304 (2020)
https://doi.org/10.1063/1.5134838
Liquids, Glasses, and Crystals
Ion pair correlations due to interference between solvent polarizations induced in water
J. Chem. Phys. 152, 064501 (2020)
https://doi.org/10.1063/1.5133753
Surfaces, Interfaces, and Materials
Bonding and thermal stability of cysteine on single-crystalline iron oxide surfaces and Pt(111)
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 064701 (2020)
https://doi.org/10.1063/1.5143416
Shape-controlling effects of hydrohalic and carboxylic acids in TiO2 nanoparticle synthesis
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 064702 (2020)
https://doi.org/10.1063/1.5138717
Adsorption and reaction of methanol on Fe3O4(001)
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 064703 (2020)
https://doi.org/10.1063/1.5139418
Interaction of ZnO nanorods with plasmonic metal nanoparticles and semiconductor quantum dots
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 064704 (2020)
https://doi.org/10.1063/1.5138944
Effects of intrinsic and atmospherically induced defects in narrow bandgap (FASnI3)x(MAPbI3)1x perovskite films and solar cells
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 152, 064705 (2020)
https://doi.org/10.1063/1.5126867
High performance supercapacitor electrodes based on spinel NiCo2O4@MWCNT composite with insights from density functional theory simulations
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 064706 (2020)
https://doi.org/10.1063/1.5138727
Pb dimerization greatly accelerates charge losses in MAPbI3: Time-domain ab initio analysis
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 152, 064707 (2020)
https://doi.org/10.1063/1.5131342
Few-monolayer yttria-doped zirconia films: Segregation and phase stabilization
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 064709 (2020)
https://doi.org/10.1063/1.5140266
Dark plasmon modes for efficient hot electron generation in multilayers of gold nanoparticles
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 064710 (2020)
https://doi.org/10.1063/1.5131696
Polymers and Soft Matter
How does stiffness of polymer chains affect their adsorption transition?
J. Chem. Phys. 152, 064901 (2020)
https://doi.org/10.1063/1.5139940
The effect of hydrodynamics on the crystal nucleation of nearly hard spheres
J. Chem. Phys. 152, 064903 (2020)
https://doi.org/10.1063/1.5137815
Glass transition temperature of single-chain polystyrene particles end-grafted to oxide-coated silicon
J. Chem. Phys. 152, 064904 (2020)
https://doi.org/10.1063/1.5140627
Biological Molecules and Networks
Electron transfer and spin dynamics of the radical-pair in the cryptochrome from Chlamydomonas reinhardtii by computational analysis
In Special Collection:
Spin Chemistry
J. Chem. Phys. 152, 065101 (2020)
https://doi.org/10.1063/1.5133019
Nonequilibrium dynamics of photoinduced forward and backward electron transfer reactions
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 065102 (2020)
https://doi.org/10.1063/1.5132814
Hydration properties of a protein at low and high pressures: Physics of pressure denaturation
J. Chem. Phys. 152, 065103 (2020)
https://doi.org/10.1063/1.5140499
The reference-probe model for a robust and optimal radical-pair-based magnetic compass sensor
In Special Collection:
Spin Chemistry
J. Chem. Phys. 152, 065104 (2020)
https://doi.org/10.1063/1.5128128
