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Helical dichroism in enantiomeric solutions
Mass spectroscopy study of the intermediate magic-size cluster species during cooperative cation exchange
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
ARTICLES
Theoretical Methods and Algorithms
Modified Fermi’s golden rule rate expressions
J. Chem. Phys. 159, 014101 (2023)
https://doi.org/10.1063/5.0152804
Predicting the electronic density response of condensed-phase systems to electric field perturbations
J. Chem. Phys. 159, 014103 (2023)
https://doi.org/10.1063/5.0154710
Temperature-dependence of the chirality-induced spin selectivity effect—Experiments and theory
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 014106 (2023)
https://doi.org/10.1063/5.0147886
MATILDA.FT: A mesoscale simulation package for inhomogeneous soft matter
J. Chem. Phys. 159, 014108 (2023)
https://doi.org/10.1063/5.0145006
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
J. Chem. Phys. 159, 014109 (2023)
https://doi.org/10.1063/5.0156136
Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 014110 (2023)
https://doi.org/10.1063/5.0151309
Perturbatively corrected ring-polymer instanton theory for accurate tunneling splittings
J. Chem. Phys. 159, 014111 (2023)
https://doi.org/10.1063/5.0155579
An efficient and flexible approach for computing rovibrational polaritons from first principles
J. Chem. Phys. 159, 014112 (2023)
https://doi.org/10.1063/5.0153293
xTC: An efficient treatment of three-body interactions in transcorrelated methods
J. Chem. Phys. 159, 014113 (2023)
https://doi.org/10.1063/5.0154445
Family of Gaussian wavepacket dynamics methods from the perspective of a nonlinear Schrödinger equation
J. Chem. Phys. 159, 014114 (2023)
https://doi.org/10.1063/5.0146680
Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 014115 (2023)
https://doi.org/10.1063/5.0154989
Advanced Experimental Techniques
Dynamic nuclear polarization by two-pulse phase modulation
J. Chem. Phys. 159, 014201 (2023)
https://doi.org/10.1063/5.0153053
Atoms, Molecules, and Clusters
Testing Lennard-Jones clusters for optimality
J. Chem. Phys. 159, 014301 (2023)
https://doi.org/10.1063/5.0158931
Liquids, Glasses, and Crystals
Unified non-equilibrium simulation methodology for flow through nanoporous carbon membrane
J. Chem. Phys. 159, 014501 (2023)
https://doi.org/10.1063/5.0146628
Mode-coupling theory for mixtures of athermal self-propelled particles
J. Chem. Phys. 159, 014502 (2023)
https://doi.org/10.1063/5.0155142
Combining machine learning and molecular simulations to predict the stability of amorphous drugs
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 014503 (2023)
https://doi.org/10.1063/5.0156222
Helical dichroism in enantiomeric solutions
J. Chem. Phys. 159, 014504 (2023)
https://doi.org/10.1063/5.0152203
Materials, Surfaces, and Interfaces
Size-dependent miscibility controls the kinetics of anion exchange in cesium lead halide nanocrystals
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 159, 014701 (2023)
https://doi.org/10.1063/5.0149821
Universal magnetic proximity effect in ferromagnet–semiconductor quantum well hybrid structures
In Special Collection:
Chiral Induced Spin Selectivity
J. Chem. Phys. 159, 014702 (2023)
https://doi.org/10.1063/5.0153310
Mass spectroscopy study of the intermediate magic-size cluster species during cooperative cation exchange
J. Chem. Phys. 159, 014704 (2023)
https://doi.org/10.1063/5.0151904
Square-package arrays for efficient trapping of terahertz waves
J. Chem. Phys. 159, 014705 (2023)
https://doi.org/10.1063/5.0153313
Enhanced energy transfer efficiency upon confining rhodamine B into zeolitic imidazolate frameworks
J. Chem. Phys. 159, 014708 (2023)
https://doi.org/10.1063/5.0150274
Unveiling the energy transfer mechanism between aqueous colloidal NIR-II quantum dots and water
In Special Collection:
40 Years of Colloidal Nanocrystals in JCP
J. Chem. Phys. 159, 014709 (2023)
https://doi.org/10.1063/5.0149119
Chemical Physics Software
A unified framework for machine learning collective variables for enhanced sampling simulations: mlcolvar
In Special Collection:
Software for Atomistic Machine Learning
J. Chem. Phys. 159, 014801 (2023)
https://doi.org/10.1063/5.0156343
Polymers and Soft Matter
Shear-flow-induced negative tension of phospholipid bilayer: Molecular dynamics simulation
J. Chem. Phys. 159, 014901 (2023)
https://doi.org/10.1063/5.0153167
Active dynamics of linear chains and rings in porous media
J. Chem. Phys. 159, 014902 (2023)
https://doi.org/10.1063/5.0148744
Electrostatic hindrance to diffusion in flexible crosslinked gels: A coarse-grained simulation study
J. Chem. Phys. 159, 014903 (2023)
https://doi.org/10.1063/5.0151353
Biological Molecules and Networks
Optimized reaction coordinates for analysis of enhanced sampling
In Special Collection:
Machine Learning Hits Molecular Simulations
J. Chem. Phys. 159, 015101 (2023)
https://doi.org/10.1063/5.0149207
SARS-COV-2 spike protein fragment eases amyloidogenesis of α-synuclein
J. Chem. Phys. 159, 015103 (2023)
https://doi.org/10.1063/5.0157331
