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Two-dimensional terahertz spectroscopy of condensed-phase molecular systems
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations
PERSPECTIVES
Two-dimensional terahertz spectroscopy of condensed-phase molecular systems
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 120901 (2021)
https://doi.org/10.1063/5.0046664
COMMUNICATIONS
Are multi-quasiparticle interactions important in molecular ionization?
J. Chem. Phys. 154, 121101 (2021)
https://doi.org/10.1063/5.0044060
ARTICLES
Theoretical Methods and Algorithms
Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of perylene bisimide
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124101 (2021)
https://doi.org/10.1063/5.0045913
High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 154, 124103 (2021)
https://doi.org/10.1063/5.0045468
Determining the atomic charge of calcium ion requires the information of its coordination geometry in an EF-hand motif
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124104 (2021)
https://doi.org/10.1063/5.0037517
Quantum signatures for screening metavalent solids
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 124105 (2021)
https://doi.org/10.1063/5.0044397
Reliable transition properties from excited-state mean-field calculations
J. Chem. Phys. 154, 124106 (2021)
https://doi.org/10.1063/5.0041233
Quantum chemistry–machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push–pull polymers
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124107 (2021)
https://doi.org/10.1063/5.0040342
Convergence to the fixed-node limit in deep variational Monte Carlo
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 154, 124108 (2021)
https://doi.org/10.1063/5.0032836
Persistent homology in two-dimensional atomic networks
J. Chem. Phys. 154, 124109 (2021)
https://doi.org/10.1063/5.0040393
Comparison between slow anisotropic LE4PD fluctuations and the principal component analysis modes of ubiquitin
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124111 (2021)
https://doi.org/10.1063/5.0041211
Using nondirect product Wigner D basis functions and the symmetry-adapted Lanczos algorithm to compute the ro-vibrational spectrum of CH4–H2O
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 124112 (2021)
https://doi.org/10.1063/5.0044010
Self-consistent construction of bridge functional based on the weighted density approximation
J. Chem. Phys. 154, 124113 (2021)
https://doi.org/10.1063/5.0046630
Incremental vibrational configuration interaction theory, iVCI: Implementation and benchmark calculations
J. Chem. Phys. 154, 124114 (2021)
https://doi.org/10.1063/5.0045305
Full molecular dynamics simulations of molecular liquids for single-beam spectrally controlled two-dimensional Raman spectroscopy
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 124115 (2021)
https://doi.org/10.1063/5.0044661
Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems
J. Chem. Phys. 154, 124116 (2021)
https://doi.org/10.1063/5.0046404
Prototypical – dimers re-examined by means of high-level CCSDT(Q) composite ab initio methods
J. Chem. Phys. 154, 124117 (2021)
https://doi.org/10.1063/5.0043046
Computational catalyst discovery: Active classification through myopic multiscale sampling
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 124118 (2021)
https://doi.org/10.1063/5.0044989
Analytical gradients for molecular-orbital-based machine learning
J. Chem. Phys. 154, 124120 (2021)
https://doi.org/10.1063/5.0040782
Reaction pathways in the solid state and the Hubbard U correction
J. Chem. Phys. 154, 124121 (2021)
https://doi.org/10.1063/5.0045526
KS-pies: Kohn–Sham inversion toolkit
In Special Collection:
Chemical Physics Software Collection
J. Chem. Phys. 154, 124122 (2021)
https://doi.org/10.1063/5.0040941
BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks
J. Chem. Phys. 154, 124123 (2021)
https://doi.org/10.1063/5.0045441
Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics
In Special Collection:
2021 JCP Emerging Investigators Special Collection
J. Chem. Phys. 154, 124124 (2021)
https://doi.org/10.1063/5.0042136
Transition density matrices of Richardson–Gaudin states
J. Chem. Phys. 154, 124125 (2021)
https://doi.org/10.1063/5.0041051
Computational approaches to efficient generation of the stationary state for incoherent light excitation
J. Chem. Phys. 154, 124126 (2021)
https://doi.org/10.1063/5.0036622
Improved algorithm for the direct dynamics variational multi-configurational Gaussian method
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 124127 (2021)
https://doi.org/10.1063/5.0043720
Advanced Experimental Techniques
Lessons from combined experimental and theoretical examination of the FTIR and 2D-IR spectroelectrochemistry of the amide I region of cytochrome c
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 124201 (2021)
https://doi.org/10.1063/5.0039969
Atoms, Molecules, and Clusters
A lacunary tungstomolybdophosphate as an electronic pendulum: The “blue” electron under examination
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124301 (2021)
https://doi.org/10.1063/5.0039092
Thermochemistry of the Ir+ + SO2 reaction using guided ion beam tandem mass spectrometry and theory
J. Chem. Phys. 154, 124302 (2021)
https://doi.org/10.1063/5.0047513
Quantum reactive scattering calculations for the cold and ultracold Li + LiNa → Li2 + Na reaction
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 124303 (2021)
https://doi.org/10.1063/5.0045712
Signature of shape resonances on the differential cross sections of the S(1D)+H2 reaction
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 124304 (2021)
https://doi.org/10.1063/5.0042967
Strong static and dynamic Jahn–Teller and pseudo-Jahn–Teller effects in niobium tetrafluoride
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 124305 (2021)
https://doi.org/10.1063/5.0045905
Bond dissociation energies of lanthanide sulfides and selenides
J. Chem. Phys. 154, 124307 (2021)
https://doi.org/10.1063/5.0042695
Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124308 (2021)
https://doi.org/10.1063/5.0045069
Observation of photon-mode decoupling in a strongly coupled multimode microcavity
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 124309 (2021)
https://doi.org/10.1063/5.0038086
Using isotopologues to probe the potential energy surface of reactions of
J. Chem. Phys. 154, 124310 (2021)
https://doi.org/10.1063/5.0046438
Infrared spectroscopy of an endohedral water in fullerene
J. Chem. Phys. 154, 124311 (2021)
https://doi.org/10.1063/5.0047350
Photoisomerization dynamics of spiropyran: A surface-hopping investigation
J. Chem. Phys. 154, 124312 (2021)
https://doi.org/10.1063/5.0045691
Mechanistic insight into the fluorescence activity of forensic fingerprinting reagents
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124313 (2021)
https://doi.org/10.1063/5.0040555
Liquids, Glasses, and Crystals
Multicomponent mass transport modeling of water desalination by reverse osmosis including ion pair formation
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 124501 (2021)
https://doi.org/10.1063/5.0039128
Computation of the chemical potential and solubility of amorphous solids
J. Chem. Phys. 154, 124502 (2021)
https://doi.org/10.1063/5.0038955
Primitive model electrolytes in the near and far field: Decay lengths from DFT and simulations
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 124504 (2021)
https://doi.org/10.1063/5.0039619
Materials, Surfaces, and Interfaces
The pH-dependent orientation of N3 dye on a gold substrate is revealed using heterodyne-detected vibrational sum frequency generation spectroscopy
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124702 (2021)
https://doi.org/10.1063/5.0040986
Adsorption of constitutional isomers of cyclic monoterpenes on hydroxylated silica surfaces
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124703 (2021)
https://doi.org/10.1063/5.0042467
Dynamics of domain boundaries at metal–organic interfaces
J. Chem. Phys. 154, 124704 (2021)
https://doi.org/10.1063/5.0029313
The role of three-dimensional bulk clusters in determining surface morphologies of intermetallic compounds: Quasicrystals to clathrates
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124706 (2021)
https://doi.org/10.1063/5.0038103
Tunable vacuum ultraviolet cross-luminescence from KMgF under high pressure as potential fast-response scintillator
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 124707 (2021)
https://doi.org/10.1063/5.0043966
Adsorption dynamics of bifunctional molecules: Allyl methyl ether on Si(001)
J. Chem. Phys. 154, 124708 (2021)
https://doi.org/10.1063/5.0045955
The Li–F–H ternary system at high pressures
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124709 (2021)
https://doi.org/10.1063/5.0041490
Computational studies of the electronic structure of copper-doped ZnO quantum dots
J. Chem. Phys. 154, 124710 (2021)
https://doi.org/10.1063/5.0039522
Density of states in locally ordered amorphous organic semiconductors: Emergence of the exponential tails
J. Chem. Phys. 154, 124711 (2021)
https://doi.org/10.1063/5.0045864
Polymers and Soft Matter
Assessing the derivation of time parameters from branched polymer coarse-grain model
J. Chem. Phys. 154, 124901 (2021)
https://doi.org/10.1063/5.0039843
Fluctuation correction for the order–disorder transition of diblock copolymer melts
J. Chem. Phys. 154, 124902 (2021)
https://doi.org/10.1063/5.0046167
Phase behavior of polymer–nanorod composites: A comparative study using PRISM theory and molecular dynamics simulations
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 124903 (2021)
https://doi.org/10.1063/5.0038186
