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Gibbs free energy change of a discrete chemical reaction event
X-ray diffractive imaging of controlled gas-phase molecules: Toward imaging of dynamics in the molecular frame
COMMUNICATIONS
Cascades of unfolding transitions in amphiphilic molecular brushes
J. Chem. Phys. 152, 081101 (2020)
https://doi.org/10.1063/1.5144295
Leading correction to the local density approximation of the kinetic energy in one dimension
J. Chem. Phys. 152, 081102 (2020)
https://doi.org/10.1063/5.0002287
ARTICLES
Theoretical Methods and Algorithms
Asymmetric double-layer charging in a cylindrical nanopore under closed confinement
J. Chem. Phys. 152, 084103 (2020)
https://doi.org/10.1063/1.5139541
Microcanonical coarse-graining of the kinetic Ising model
J. Chem. Phys. 152, 084104 (2020)
https://doi.org/10.1063/1.5139228
Non-Hermitian approach for quantum plasmonics
In Special Collection:
Emerging Directions in Plasmonics
J. Chem. Phys. 152, 084105 (2020)
https://doi.org/10.1063/1.5131762
Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 152, 084106 (2020)
https://doi.org/10.1063/1.5127929
TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations
J. Chem. Phys. 152, 084108 (2020)
https://doi.org/10.1063/1.5143076
Generalized spin mapping for quantum-classical dynamics
J. Chem. Phys. 152, 084110 (2020)
https://doi.org/10.1063/1.5143412
Instanton theory of ground-state tunneling splittings with general paths
J. Chem. Phys. 152, 084111 (2020)
https://doi.org/10.1063/1.5145278
Geometry optimization using Gaussian process regression in internal coordinate systems
J. Chem. Phys. 152, 084112 (2020)
https://doi.org/10.1063/1.5144603
The u-series: A separable decomposition for electrostatics computation with improved accuracy
J. Chem. Phys. 152, 084113 (2020)
https://doi.org/10.1063/1.5129393
Modeling the vibrational couplings of nucleobases
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 152, 084114 (2020)
https://doi.org/10.1063/1.5141858
Small protein number effects in stochastic models of autoregulated bursty gene expression
J. Chem. Phys. 152, 084115 (2020)
https://doi.org/10.1063/1.5144578
Gibbs free energy change of a discrete chemical reaction event
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 152, 084116 (2020)
https://doi.org/10.1063/1.5140980
Statistical properties of quantum probability fluctuations in complex-forming chemical reactions
J. Chem. Phys. 152, 084117 (2020)
https://doi.org/10.1063/1.5139207
Advanced Experimental Techniques
Magnetic pulses enable multidimensional optical spectroscopy of dark states
J. Chem. Phys. 152, 084201 (2020)
https://doi.org/10.1063/1.5139409
Atoms, Molecules, and Clusters
Solvent effects on the shape resonances of uracil
J. Chem. Phys. 152, 084301 (2020)
https://doi.org/10.1063/1.5139459
Observation of photoassociation spectroscopy of ultralong 37D5/2 + 6S1/2 Cs2 Rydberg molecules
J. Chem. Phys. 152, 084302 (2020)
https://doi.org/10.1063/1.5132993
Enhanced -violating nuclear magnetic quadrupole moment effects in laser-coolable molecules
J. Chem. Phys. 152, 084303 (2020)
https://doi.org/10.1063/1.5141065
Single-electron quantum dynamics in high-harmonic generation spectrum from LiH molecule: Analysis of potential energy surfaces for electrons constructed from a model of localized Gaussian wave packets with valence-bond spin-coupling
J. Chem. Phys. 152, 084306 (2020)
https://doi.org/10.1063/1.5139079
X-ray diffractive imaging of controlled gas-phase molecules: Toward imaging of dynamics in the molecular frame
In Special Collection:
JCP Editors' Choice 2020
,
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 084307 (2020)
https://doi.org/10.1063/1.5133963
Substituent effects on nonadiabatic excited state dynamics: Inertial, steric, and electronic effects in methylated butadienes
In Special Collection:
Ultrafast molecular sciences by femtosecond photons and electrons
J. Chem. Phys. 152, 084308 (2020)
https://doi.org/10.1063/1.5139446
Liquids, Glasses, and Crystals
Rotational and translational dynamics in dense fluids of patchy particles
J. Chem. Phys. 152, 084501 (2020)
https://doi.org/10.1063/1.5143221
Density-functional theory prediction of the elastic constants of ice Ih
J. Chem. Phys. 152, 084502 (2020)
https://doi.org/10.1063/1.5142710
Thermodynamics and structural properties of CaO: A molecular dynamics simulation study
J. Chem. Phys. 152, 084503 (2020)
https://doi.org/10.1063/1.5141841
Surfaces, Interfaces, and Materials
Initial steps toward Auad island nucleation on a c(2 2)-Cl Au(001) surface investigated by DFT
J. Chem. Phys. 152, 084701 (2020)
https://doi.org/10.1063/1.5140244
Toward quantifying capacity losses due to solid electrolyte interphase evolution in silicon thin film batteries
In Special Collection:
Interfacial Structure and Dynamics for Electrochemical Energy Storage
J. Chem. Phys. 152, 084702 (2020)
https://doi.org/10.1063/1.5142643
Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions
In Special Collection:
Catalytic Properties of Model Supported Nanoparticles
J. Chem. Phys. 152, 084703 (2020)
https://doi.org/10.1063/1.5130600
Liquid-like dielectric response is an origin of long polaron lifetime exceeding 10 s in lead bromide perovskites
In Special Collection:
Lead Halide Perovskites
J. Chem. Phys. 152, 084704 (2020)
https://doi.org/10.1063/1.5127993
Ambient pressure x-ray photoelectron spectroscopy study of water formation and adsorption under two-dimensional silica and aluminosilicate layers on Pd(111)
In Special Collection:
Oxide Chemistry and Catalysis
J. Chem. Phys. 152, 084705 (2020)
https://doi.org/10.1063/1.5142621
Structure and dynamics of ethane confined in silica nanopores in the presence of CO2
J. Chem. Phys. 152, 084707 (2020)
https://doi.org/10.1063/1.5134451
Polymers and Soft Matter
Nucleation and shape dynamics of model nematic tactoids around adhesive colloids
J. Chem. Phys. 152, 084901 (2020)
https://doi.org/10.1063/1.5141997
