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Nuclear magnetization distribution effect in molecules: Ra+ and RaF hyperfine structure
21 September 2020
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ISSN 0021-9606
EISSN 1089-7690
EDITORIALS
Singlet fission
In Special Collection:
Singlet Fission
J. Chem. Phys. 153, 110401 (2020)
https://doi.org/10.1063/5.0026873
JCP Emerging Investigator Special Collection 2019
In Special Collection:
JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 110402 (2020)
https://doi.org/10.1063/5.0021946
PERSPECTIVES
Hydrophobic dewetting in gating and regulation of transmembrane protein ion channels
J. Chem. Phys. 153, 110901 (2020)
https://doi.org/10.1063/5.0017537
COMMUNICATIONS
A “backtracking” correction for the fewest switches surface hopping algorithm
J. Chem. Phys. 153, 111101 (2020)
https://doi.org/10.1063/5.0022436
When more is less: Nonmonotonic trends in adsorption on clusters in alloy surfaces
J. Chem. Phys. 153, 111102 (2020)
https://doi.org/10.1063/5.0022076
ARTICLES
Theoretical Methods and Algorithms
Gaussian process model of 51-dimensional potential energy surface for protonated imidazole dimer
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 114101 (2020)
https://doi.org/10.1063/5.0023492
Energy transfer under natural incoherent light: Effects of asymmetry on efficiency
J. Chem. Phys. 153, 114102 (2020)
https://doi.org/10.1063/5.0020576
Simulated annealing with adaptive cooling rates
J. Chem. Phys. 153, 114103 (2020)
https://doi.org/10.1063/5.0018725
Decoherence-corrected Ehrenfest molecular dynamics on many electronic states
J. Chem. Phys. 153, 114104 (2020)
https://doi.org/10.1063/5.0022529
Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory
J. Chem. Phys. 153, 114105 (2020)
https://doi.org/10.1063/5.0013398
Molecular excitations from meta-generalized gradient approximations in the Kohn–Sham scheme
J. Chem. Phys. 153, 114106 (2020)
https://doi.org/10.1063/5.0023657
Pressure control using stochastic cell rescaling
J. Chem. Phys. 153, 114107 (2020)
https://doi.org/10.1063/5.0020514
ISOKANN: Invariant subspaces of Koopman operators learned by a neural network
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 114109 (2020)
https://doi.org/10.1063/5.0015132
Relativistic correction scheme for core-level binding energies from GW
J. Chem. Phys. 153, 114110 (2020)
https://doi.org/10.1063/5.0018231
Boron cage effects on Nd–Fe–B crystal structure’s stability
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 114111 (2020)
https://doi.org/10.1063/5.0015977
Third-order Epstein–Nesbet perturbative correction to the initiator approximation of configuration space quantum Monte Carlo
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 114112 (2020)
https://doi.org/10.1063/5.0022101
A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF
J. Chem. Phys. 153, 114113 (2020)
https://doi.org/10.1063/5.0024134
Nuclear magnetization distribution effect in molecules: Ra+ and RaF hyperfine structure
J. Chem. Phys. 153, 114114 (2020)
https://doi.org/10.1063/5.0024103
Extension of the Fock-space coupled-cluster method with singles and doubles to the three-valence sector
J. Chem. Phys. 153, 114115 (2020)
https://doi.org/10.1063/5.0014941
Efficient formulation of polarizable Gaussian multipole electrostatics for biomolecular simulations
J. Chem. Phys. 153, 114116 (2020)
https://doi.org/10.1063/5.0019560
Radical scavenging activity of natural antioxidants and drugs: Development of a combined machine learning and quantum chemistry protocol
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 114117 (2020)
https://doi.org/10.1063/5.0013278
Free energy barriers from biased molecular dynamics simulations
J. Chem. Phys. 153, 114118 (2020)
https://doi.org/10.1063/5.0020240
Dynamical correction to the Bethe–Salpeter equation beyond the plasmon-pole approximation
J. Chem. Phys. 153, 114120 (2020)
https://doi.org/10.1063/5.0023168
Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
J. Chem. Phys. 153, 114121 (2020)
https://doi.org/10.1063/5.0014639
Advanced Experimental Techniques
Nanofabrication of plasmon-tunable nanoantennas for tip-enhanced Raman spectroscopy
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 114201 (2020)
https://doi.org/10.1063/5.0021560
Spin dynamics in experiments on orthodeuterium induced polarization (ODIP)
J. Chem. Phys. 153, 114202 (2020)
https://doi.org/10.1063/5.0022042
Atoms, Molecules, and Clusters
Quantum effects and 1H NMR chemical shifts of a bifurcated short hydrogen bond
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 114301 (2020)
https://doi.org/10.1063/5.0024734
Photon upconversion in multicomponent systems: Role of back energy transfer
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 114302 (2020)
https://doi.org/10.1063/5.0021253
An accurate semiempirical potential energy curve for the a3Σ+-state of KRb
J. Chem. Phys. 153, 114303 (2020)
https://doi.org/10.1063/5.0019223
Multi-carrier processes in halogenated Si nanocrystals
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 114304 (2020)
https://doi.org/10.1063/5.0018514
Formation of NaCl through radiative association: Computations accounting for non-adiabatic dynamics
J. Chem. Phys. 153, 114305 (2020)
https://doi.org/10.1063/5.0019295
Liquids, Glasses, and Crystals
A fast and high-quality charge model for the next generation general AMBER force field
J. Chem. Phys. 153, 114502 (2020)
https://doi.org/10.1063/5.0019056
Sound velocity and refractive index of pure N2 fluid and of equimolar N2–CO2 fluid mixture up to 15 GPa
J. Chem. Phys. 153, 114503 (2020)
https://doi.org/10.1063/5.0021678
Surfaces, Interfaces, and Materials
Red-to-blue photon upconversion based on a triplet energy transfer process not retarded but enabled by shell-coated quantum dots
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 114701 (2020)
https://doi.org/10.1063/5.0023052
Materials, Surfaces, and Interfaces
On the size-dependence of CdSe nanocrystals for photon upconversion with anthracene
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 114702 (2020)
https://doi.org/10.1063/5.0017585
