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Measuring pressure in equilibrium and nonequilibrium lattice-gas models
A self-consistent field formulation of excited state mean field theory
Macroscopic surface charges from microscopic simulations
Issues
PERSPECTIVES
Models and corrections: Range separation for electronic interaction—Lessons from density functional theory
J. Chem. Phys. 153, 160901 (2020)
https://doi.org/10.1063/5.0028060
COMMUNICATIONS
Measuring pressure in equilibrium and nonequilibrium lattice-gas models
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 161101 (2020)
https://doi.org/10.1063/5.0028823
Sensitizer–host–annihilator ternary-cascaded triplet energy landscape for efficient photon upconversion in the solid state
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 161102 (2020)
https://doi.org/10.1063/5.0025438
ARTICLES
Theoretical Methods and Algorithms
Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients
J. Chem. Phys. 153, 164101 (2020)
https://doi.org/10.1063/5.0026269
Quadratically convergent self-consistent field of projected Hartree–Fock
J. Chem. Phys. 153, 164103 (2020)
https://doi.org/10.1063/5.0025280
Theoretical description of hyperpolarization formation in the SABRE-relay method
J. Chem. Phys. 153, 164106 (2020)
https://doi.org/10.1063/5.0023308
A self-consistent field formulation of excited state mean field theory
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 164108 (2020)
https://doi.org/10.1063/5.0019557
Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory
J. Chem. Phys. 153, 164109 (2020)
https://doi.org/10.1063/5.0025428
Bayesian optimization for inverse problems in time-dependent quantum dynamics
In Special Collection:
Machine Learning Meets Chemical Physics
J. Chem. Phys. 153, 164111 (2020)
https://doi.org/10.1063/5.0015896
Simulating sticky particles: A Monte Carlo method to sample a stratification
J. Chem. Phys. 153, 164112 (2020)
https://doi.org/10.1063/5.0019550
Stochastic time-dependent enzyme kinetics: Closed-form solution and transient bimodality
J. Chem. Phys. 153, 164113 (2020)
https://doi.org/10.1063/5.0017573
Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis
J. Chem. Phys. 153, 164117 (2020)
https://doi.org/10.1063/5.0027393
Efficient multireference perturbation theory without high-order reduced density matrices
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 164120 (2020)
https://doi.org/10.1063/5.0023353
Atoms, Molecules, and Clusters
The nature of the chemical bond in the dicarbon molecule
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 164301 (2020)
https://doi.org/10.1063/5.0023067
Homogeneous water nucleation: Experimental study on pressure and carrier gas effects
J. Chem. Phys. 153, 164303 (2020)
https://doi.org/10.1063/5.0021477
Isotope enrichment in neon clusters grown in helium nanodroplets
J. Chem. Phys. 153, 164305 (2020)
https://doi.org/10.1063/5.0028056
Solar driven CO2 hydrogenation on transition metal doped Zn12O12 cluster
J. Chem. Phys. 153, 164306 (2020)
https://doi.org/10.1063/5.0026692
Vibronic coupling in the ground and excited states of the pyridine radical cation
J. Chem. Phys. 153, 164307 (2020)
https://doi.org/10.1063/5.0024446
Local coordination numbers of up to 19 in gadolinium–tin alloy nanoclusters
J. Chem. Phys. 153, 164308 (2020)
https://doi.org/10.1063/5.0027772
Effect of isotope substitution on the Fermi resonance and vibrational lifetime of unnatural amino acids modified with IR probe: A 2D-IR and pump-probe study of 4-azido-L-phenyl alanine
Jun Young Park; Saptarsi Mondal; Hyeok-Jun Kwon; Prabhat Kumar Sahu; Hogyu Han; Kyungwon Kwak; Minhaeng Cho
J. Chem. Phys. 153, 164309 (2020)
https://doi.org/10.1063/5.0025289
Exciton–exciton annihilation in a molecular trimer: Wave packet dynamics and 2D spectroscopy
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 164310 (2020)
https://doi.org/10.1063/5.0027837
Liquids, Glasses, and Crystals
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
In Special Collection:
Machine Learning Meets Chemical Physics
Jurgis Ruza; Wujie Wang; Daniel Schwalbe-Koda; Simon Axelrod; William H. Harris; Rafael Gómez-Bombarelli
J. Chem. Phys. 153, 164501 (2020)
https://doi.org/10.1063/5.0022431
Molecular motions of acetonitrile molecules in the solvation shell of lithium ions
J. Chem. Phys. 153, 164502 (2020)
https://doi.org/10.1063/5.0024486
Materials, Surfaces, and Interfaces
Surface-enhanced fluorescence imaging on linear arrays of plasmonic half-shells
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
J. Chem. Phys. 153, 164701 (2020)
https://doi.org/10.1063/5.0021906
Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 153, 164702 (2020)
https://doi.org/10.1063/5.0029099
Diol it up: The influence of NaCl on methylglyoxal surface adsorption and hydration state at the air–water interface
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
Brittany P. Gordon; Grace A. Lindquist; Michael L. Crawford; Sumi N. Wren; Frederick G. Moore; Lawrence F. Scatena; Geraldine L. Richmond
J. Chem. Phys. 153, 164705 (2020)
https://doi.org/10.1063/5.0017803
Stochastic scattering theory for excitation-induced dephasing: Time-dependent nonlinear coherent exciton lineshapes
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 164706 (2020)
https://doi.org/10.1063/5.0026351
Resonant plasmon enhancement of light emission from CdSe/CdS nanoplatelets on Au nanodisk arrays
In Special Collection:
Spectroscopy and Microscopy of Plasmonic Systems
I. A. Milekhin; K. V. Anikin; M. Rahaman; E. E. Rodyakina; T. A. Duda; B. M. Saidzhonov; R. B. Vasiliev; V. M. Dzhagan; A. G. Milekhin; S. A. Batsanov; A. K. Gutakovskii; A. V. Latyshev; D. R. T. Zahn
J. Chem. Phys. 153, 164708 (2020)
https://doi.org/10.1063/5.0025572
Macroscopic surface charges from microscopic simulations
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 164709 (2020)
https://doi.org/10.1063/5.0022596
Interdependence of photon upconversion performance and antisolvent processing in thin-film halide perovskite-sensitized triplet–triplet annihilators
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 164711 (2020)
https://doi.org/10.1063/5.0026564
Quantifying entropic barriers in single-molecule surface diffusion
J. Chem. Phys. 153, 164713 (2020)
https://doi.org/10.1063/5.0024178
Molecular packing-dependent exciton dynamics in functionalized anthradithiophene derivatives: From solutions to crystals
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 164715 (2020)
https://doi.org/10.1063/5.0026072
Polymers and Soft Matter
On the degeneracy of ordered ground state configurations of the aspherical Gaussian core model
J. Chem. Phys. 153, 164901 (2020)
https://doi.org/10.1063/5.0023749
Classification of drying segregation states by a generalized diffusion model
J. Chem. Phys. 153, 164902 (2020)
https://doi.org/10.1063/5.0021872
Heat conduction in polymer chains with controlled end-to-end distance
J. Chem. Phys. 153, 164903 (2020)
https://doi.org/10.1063/5.0023085
Biological Molecules and Networks
Conformation of ultra-long-chain fatty acid in lipid bilayer: Molecular dynamics study
J. Chem. Phys. 153, 165101 (2020)
https://doi.org/10.1063/5.0026030
Coherence preservation and electron–phonon interaction in electron transfer in DNA
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 165102 (2020)
https://doi.org/10.1063/5.0023775
LETTERS TO THE EDITOR
Errata
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.