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Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors
Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW
Role of water model on ion dissociation at ambient conditions
EDITORIALS
Introducing special issue on photocatalysis and photoelectrochemistry
In Special Collection:
Photocatalysis and Photoelectrochemistry
J. Chem. Phys. 154, 190401 (2021)
https://doi.org/10.1063/5.0053681
PERSPECTIVES
Surface thermodynamics at the nanoscale
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 190901 (2021)
https://doi.org/10.1063/5.0049031
COMMUNICATIONS
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 191101 (2021)
https://doi.org/10.1063/5.0053737
Cross-correlation corrected friction in (generalized) Langevin models
J. Chem. Phys. 154, 191102 (2021)
https://doi.org/10.1063/5.0049324
Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime
In Special Collection:
Polariton Chemistry: Molecules in Cavities and Plasmonic Media
J. Chem. Phys. 154, 191103 (2021)
https://doi.org/10.1063/5.0046307
ARTICLES
Theoretical Methods and Algorithms
Speed limits of protein assembly with reversible membrane localization
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 194101 (2021)
https://doi.org/10.1063/5.0045867
Base pair fluctuations in helical models for nucleic acids
J. Chem. Phys. 154, 194102 (2021)
https://doi.org/10.1063/5.0046891
Analytic gradients for restricted active space second-order perturbation theory (RASPT2)
J. Chem. Phys. 154, 194103 (2021)
https://doi.org/10.1063/5.0050074
Efficient propagation of the hierarchical equations of motion using the Tucker and hierarchical Tucker tensors
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 194104 (2021)
https://doi.org/10.1063/5.0050720
Quantum computing for atomic and molecular resonances
J. Chem. Phys. 154, 194107 (2021)
https://doi.org/10.1063/5.0040477
Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation
J. Chem. Phys. 154, 194108 (2021)
https://doi.org/10.1063/5.0054105
Two-dimensional vibrational–electronic spectra with semiclassical mechanics
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 194110 (2021)
https://doi.org/10.1063/5.0051667
Advanced Experimental Techniques
Two-dimensional pattern recognition methods for rapidly recording and interpreting high resolution coherent three-dimensional spectra
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 194201 (2021)
https://doi.org/10.1063/5.0047926
Atoms, Molecules, and Clusters
Photochemistry of NH2NO2 and implications for chemistry in the atmosphere
J. Chem. Phys. 154, 194301 (2021)
https://doi.org/10.1063/5.0050683
Liquids, Glasses, and Crystals
Three- and four-site models for heavy water: SPC/E-HW, TIP3P-HW, and TIP4P/2005-HW
J. Chem. Phys. 154, 194501 (2021)
https://doi.org/10.1063/5.0050841
Role of water model on ion dissociation at ambient conditions
J. Chem. Phys. 154, 194502 (2021)
https://doi.org/10.1063/5.0046188
Crystal growth in deeply undercooled Ni50Al50: Signature of the ordering sequence at the interface
J. Chem. Phys. 154, 194503 (2021)
https://doi.org/10.1063/5.0049373
Programming patchy particles to form three-dimensional dodecagonal quasicrystals
J. Chem. Phys. 154, 194505 (2021)
https://doi.org/10.1063/5.0049805
The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water
J. Chem. Phys. 154, 194506 (2021)
https://doi.org/10.1063/5.0040758
Materials, Surfaces, and Interfaces
Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: A DFT study
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 194701 (2021)
https://doi.org/10.1063/5.0043501
Real-time control of dendritic propagation in rechargeable batteries using adaptive pulse relaxation
J. Chem. Phys. 154, 194702 (2021)
https://doi.org/10.1063/5.0042226
Polymers and Soft Matter
On the evolution of the exclusion zone produced by hydrophilic surfaces: A contracted description
J. Chem. Phys. 154, 194902 (2021)
https://doi.org/10.1063/5.0043084
Biological Molecules and Networks
Amino acid interactions that facilitate enzyme catalysis
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 195101 (2021)
https://doi.org/10.1063/5.0041156
Normal mode analysis of membrane protein dynamics using the vibrational subsystem analysis
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 195102 (2021)
https://doi.org/10.1063/5.0046710
Influence of solution ionic strength on the stabilities of M20 loop conformations in apo E. coli dihydrofolate reductase
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 195103 (2021)
https://doi.org/10.1063/5.0048968
A near analytic solution of a stochastic immune response model considering variability in virus and T-cell dynamics
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 195104 (2021)
https://doi.org/10.1063/5.0047442
