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Combining the best of two worlds: Stimulated Raman excited fluorescence
Bootstrap embedding with an unrestricted mean-field bath
Tests of accuracy for computed magnetic properties via off-diagonal hypervirial relations
Coarse-grained conformational surface hopping: Methodology and transferability
Normal mode analysis of spectral density of FMO trimers: Intra- and intermonomer energy transfer
Simple argument for emergent anisotropic stress correlations in disordered solids
EDITORIALS
Reflections on electron transfer theory
J. Chem. Phys. 153, 210401 (2020)
https://doi.org/10.1063/5.0035434
PERSPECTIVES
Combining the best of two worlds: Stimulated Raman excited fluorescence
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 210901 (2020)
https://doi.org/10.1063/5.0030204
COMMUNICATIONS
ARTICLES
Theoretical Methods and Algorithms
Bootstrap embedding with an unrestricted mean-field bath
J. Chem. Phys. 153, 214101 (2020)
https://doi.org/10.1063/5.0029092
Data-guided Multi-Map variables for ensemble refinement of molecular movies
J. Chem. Phys. 153, 214102 (2020)
https://doi.org/10.1063/5.0022433
Two-oscillator mapping modification of the Poisson bracket mapping equation formulation of the quantum–classical Liouville equation
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 214103 (2020)
https://doi.org/10.1063/5.0027799
Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 153, 214104 (2020)
https://doi.org/10.1063/5.0030061
Surprisal of a quantum state: Dynamics, compact representation, and coherence effects
J. Chem. Phys. 153, 214105 (2020)
https://doi.org/10.1063/5.0030272
A stochastic approach to unitary coupled cluster
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 153, 214106 (2020)
https://doi.org/10.1063/5.0026141
Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 214107 (2020)
https://doi.org/10.1063/5.0029146
Tests of accuracy for computed magnetic properties via off-diagonal hypervirial relations
J. Chem. Phys. 153, 214108 (2020)
https://doi.org/10.1063/5.0035563
Mean-field density matrix decompositions
In Special Collection:
2020 JCP Emerging Investigators Special Collection
J. Chem. Phys. 153, 214109 (2020)
https://doi.org/10.1063/5.0030764
Coarse-grained conformational surface hopping: Methodology and transferability
J. Chem. Phys. 153, 214110 (2020)
https://doi.org/10.1063/5.0031249
Simulated tempering with irreversible Gibbs sampling techniques
J. Chem. Phys. 153, 214111 (2020)
https://doi.org/10.1063/5.0025775
Artificial neural networks for predicting charge transfer coupling
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 214113 (2020)
https://doi.org/10.1063/5.0023697
Coupling electrons and vibrations in molecular quantum chemistry
J. Chem. Phys. 153, 214114 (2020)
https://doi.org/10.1063/5.0032900
Thermodynamic free-energy spectrum theory for open quantum systems
J. Chem. Phys. 153, 214115 (2020)
https://doi.org/10.1063/5.0028429
Equation-of-motion coupled-cluster theory for double electron attachment with spin–orbit coupling
J. Chem. Phys. 153, 214118 (2020)
https://doi.org/10.1063/5.0032716
Atoms, Molecules, and Clusters
Potential energy surface and bound states of the H2O–HF complex
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 153, 214301 (2020)
https://doi.org/10.1063/5.0030064
The -hole⋯-hole stacking interaction: An unrecognized type of noncovalent interaction
J. Chem. Phys. 153, 214302 (2020)
https://doi.org/10.1063/5.0033470
Liquids, Glasses, and Crystals
Mixtures of octanol and an ionic liquid: Structure and transport
J. Chem. Phys. 153, 214501 (2020)
https://doi.org/10.1063/5.0031989
Congruent phase behavior of a binary compound crystal of colloidal spheres and dimpled cubes
J. Chem. Phys. 153, 214503 (2020)
https://doi.org/10.1063/5.0030174
Structural and dynamic properties of soda–lime–silica in the liquid phase
J. Chem. Phys. 153, 214505 (2020)
https://doi.org/10.1063/5.0029702
Generalized mode-coupling theory of the glass transition. II. Analytical scaling laws
J. Chem. Phys. 153, 214506 (2020)
https://doi.org/10.1063/5.0026979
Anisotropy and anharmonicity in polystyrene stable glass
J. Chem. Phys. 153, 214508 (2020)
https://doi.org/10.1063/5.0032153
Materials, Surfaces, and Interfaces
State-to-state quantum dynamics of H2O/HOD scattering from Cu(111): Mode- and bond-selective vibrational energy transfer
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 153, 214702 (2020)
https://doi.org/10.1063/5.0030490
Empty electron states in cobalt-intercalated graphene
J. Chem. Phys. 153, 214703 (2020)
https://doi.org/10.1063/5.0021814
First-principles description of electrocatalytic characteristics of graphene-like materials
J. Chem. Phys. 153, 214704 (2020)
https://doi.org/10.1063/5.0031106
Covalent incorporation of diphenylanthracene in oxotriphenylhexanoate organogels as a quasi-solid photon upconversion matrix
In Special Collection:
Up- and Down-Conversion in Molecules and Materials
J. Chem. Phys. 153, 214705 (2020)
https://doi.org/10.1063/5.0029307
Polymers and Soft Matter
Backbone oriented anisotropic coarse grains for efficient simulations of polymers
J. Chem. Phys. 153, 214901 (2020)
https://doi.org/10.1063/5.0019945
Revealing the evolving mixture of molecular aggregates during organic film formation using simulations of in situ absorbance
In Special Collection:
Excitons: Energetics and Spatio-temporal Dynamics
J. Chem. Phys. 153, 214902 (2020)
https://doi.org/10.1063/5.0020788
Biological Molecules and Networks
Activation energies for two steps in the S2 S3 transition of photosynthetic water oxidation from time-resolved single-frequency infrared spectroscopy
In Special Collection:
65 Years of Electron Transfer
J. Chem. Phys. 153, 215101 (2020)
https://doi.org/10.1063/5.0027995
Normal mode analysis of spectral density of FMO trimers: Intra- and intermonomer energy transfer
J. Chem. Phys. 153, 215103 (2020)
https://doi.org/10.1063/5.0027994
LETTERS TO THE EDITOR
Notes
Simple argument for emergent anisotropic stress correlations in disordered solids
In Special Collection:
JCP Editors' Choice 2020
J. Chem. Phys. 153, 216101 (2020)
https://doi.org/10.1063/5.0034728
