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Revisiting the basic theory of sum-frequency generation
Conformation and dynamics of ring polymers under symmetric thin film confinement
PERSPECTIVES
Revisiting the basic theory of sum-frequency generation
J. Chem. Phys. 153, 180901 (2020)
https://doi.org/10.1063/5.0030947
Correlated atomic dynamics in liquid seen in real space and time
J. Chem. Phys. 153, 180902 (2020)
https://doi.org/10.1063/5.0024013
ARTICLES
Theoretical Methods and Algorithms
Nonideal mixing effects in warm dense matter studied with first-principles computer simulations
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 184101 (2020)
https://doi.org/10.1063/5.0023232
Theory of molecular emission power spectra. I. Macroscopic quantum electrodynamics formalism
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 184102 (2020)
https://doi.org/10.1063/5.0027796
Four-component full configuration interaction quantum Monte Carlo for relativistic correlated electron problems
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 184103 (2020)
https://doi.org/10.1063/5.0029863
Dynamical kernels for optical excitations
J. Chem. Phys. 153, 184105 (2020)
https://doi.org/10.1063/5.0028040
Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 184107 (2020)
https://doi.org/10.1063/5.0027588
Machine-learned electron correlation model based on frozen core approximation
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 184108 (2020)
https://doi.org/10.1063/5.0021281
Density functional study of relaxation of adsorbate vibration modes: Dominance of anharmonic interaction
J. Chem. Phys. 153, 184109 (2020)
https://doi.org/10.1063/5.0027915
Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 184111 (2020)
https://doi.org/10.1063/5.0021036
A way of resolving the order-of-limit problem of Tao–Mo semilocal functional
J. Chem. Phys. 153, 184112 (2020)
https://doi.org/10.1063/5.0025173
Electronic couplings for photo-induced processes from subsystem time-dependent density-functional theory: The role of the diabatization
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 184113 (2020)
https://doi.org/10.1063/5.0022677
Real-time dynamics of plasmonic resonances in nanoparticles described by a boundary element method with generic dielectric function
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 184114 (2020)
https://doi.org/10.1063/5.0022329
An ab initio exciton model for singlet fission
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 184116 (2020)
https://doi.org/10.1063/5.0028605
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Infrared multiple photon dissociation spectroscopy of anionic copper formate clusters
J. Chem. Phys. 153, 184301 (2020)
https://doi.org/10.1063/5.0030034
QCT calculations of O2 + O collisions: Comparison to molecular beam experiments
J. Chem. Phys. 153, 184302 (2020)
https://doi.org/10.1063/5.0024870
The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules
J. Chem. Phys. 153, 184303 (2020)
https://doi.org/10.1063/5.0024776
Photodissociation spectroscopy of N2O+ in the ion storage ring RICE
J. Chem. Phys. 153, 184305 (2020)
https://doi.org/10.1063/5.0027805
Electronic structure parameter of nuclear magnetic quadrupole moment interaction in metal monofluorides
J. Chem. Phys. 153, 184306 (2020)
https://doi.org/10.1063/5.0028669
Stereodynamics of ultracold rotationally inelastic collisions
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 184307 (2020)
https://doi.org/10.1063/5.0030808
Threshold photodetachment spectroscopy of the astrochemical anion CN−
J. Chem. Phys. 153, 184309 (2020)
https://doi.org/10.1063/5.0029841
Effect of molecular constitution and conformation on positron binding and annihilation in alkanes
J. Chem. Phys. 153, 184311 (2020)
https://doi.org/10.1063/5.0028071
The effect of one-atom substitution on the photophysical properties and electron spin polarization: Intersystem crossing of compact orthogonal perylene/phenoxazine electron donor/acceptor dyad
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 184312 (2020)
https://doi.org/10.1063/5.0023526
Liquids, Glasses, and Crystals
Electric field effect on 31P NMR magnetic shielding
J. Chem. Phys. 153, 184501 (2020)
https://doi.org/10.1063/5.0031167
Effect of temperature on the coupling transport of water and ions through a carbon nanotube in an electric field
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 153, 184503 (2020)
https://doi.org/10.1063/5.0028077
Does the Sastry transition control cavitation in simple liquids?
J. Chem. Phys. 153, 184504 (2020)
https://doi.org/10.1063/5.0023236
Materials, Surfaces, and Interfaces
Study of entropy–diffusion relation in deterministic Hamiltonian systems through microscopic analysis
J. Chem. Phys. 153, 184701 (2020)
https://doi.org/10.1063/5.0022818
Size-dependent dark exciton properties in cesium lead halide perovskite quantum dots
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 184703 (2020)
https://doi.org/10.1063/5.0027972
Probing the dye–semiconductor interface in dye-sensitized NiO solar cells
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 184704 (2020)
https://doi.org/10.1063/5.0023000
Forced oscillation dynamics of surface nanobubbles
J. Chem. Phys. 153, 184705 (2020)
https://doi.org/10.1063/5.0028437
Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 184706 (2020)
https://doi.org/10.1063/5.0030952
Elucidation of pH impacts on monosubstituted benzene derivatives using normal Raman and surface-enhanced Raman scattering
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 184707 (2020)
https://doi.org/10.1063/5.0029445
Nanoscale characterization of plasma functionalized graphitic flakes using tip-enhanced Raman spectroscopy
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 184708 (2020)
https://doi.org/10.1063/5.0024370
Polymers and Soft Matter
Active matter at high density: Velocity distribution and kinetic temperature
J. Chem. Phys. 153, 184901 (2020)
https://doi.org/10.1063/5.0029710
Magnetic viscoelastic behavior in a colloidal ferrofluid
J. Chem. Phys. 153, 184903 (2020)
https://doi.org/10.1063/5.0021186
Dynamics of a driven confined polyelectrolyte solution
J. Chem. Phys. 153, 184904 (2020)
https://doi.org/10.1063/5.0027049
Conformation and dynamics of ring polymers under symmetric thin film confinement
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 184905 (2020)
https://doi.org/10.1063/5.0024729
Biological Molecules and Networks
On the role of non-diagonal system–environment interactions in bridge-mediated electron transfer
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 185101 (2020)
https://doi.org/10.1063/5.0027976
Polarizable and non-polarizable force fields: Protein folding, unfolding, and misfolding
J. Chem. Phys. 153, 185102 (2020)
https://doi.org/10.1063/5.0022135
