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Rhodium chemistry: A gas phase cluster study
Structural and topological changes across the liquid–liquid transition in water
Time-scale ordering in hydrogen- and van der Waals-bonded liquids
PERSPECTIVES
Rhodium chemistry: A gas phase cluster study
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 180901 (2021)
https://doi.org/10.1063/5.0046529
ARTICLES
Theoretical Methods and Algorithms
Molecular dynamics simulations reveal statistics and microscopic mechanisms of water permeation in membrane-embedded artificial water channel nanoconstructs
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 184102 (2021)
https://doi.org/10.1063/5.0044360
Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo
J. Chem. Phys. 154, 184103 (2021)
https://doi.org/10.1063/5.0049116
Machine learning phase space quantum dynamics approaches
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 184104 (2021)
https://doi.org/10.1063/5.0046689
A multiscale compartment-based model of stochastic gene regulatory networks using hitting-time analysis
J. Chem. Phys. 154, 184105 (2021)
https://doi.org/10.1063/5.0010764
Non-adiabatic ring polymer molecular dynamics with spin mapping variables
J. Chem. Phys. 154, 184106 (2021)
https://doi.org/10.1063/5.0051456
An enhanced sampling QM/AMOEBA approach: The case of the excited state intramolecular proton transfer in solvated 3-hydroxyflavone
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 184107 (2021)
https://doi.org/10.1063/5.0046844
Petrov–Galerkin methods for the construction of non-Markovian dynamics preserving nonlocal statistics
J. Chem. Phys. 154, 184108 (2021)
https://doi.org/10.1063/5.0042679
The orbital picture of the first dipole hyperpolarizability from many-body response theory
J. Chem. Phys. 154, 184109 (2021)
https://doi.org/10.1063/5.0049184
CLIFF: A component-based, machine-learned, intermolecular force field
J. Chem. Phys. 154, 184110 (2021)
https://doi.org/10.1063/5.0042989
Rapid screening of nanopore candidates in nanoporous single-layer graphene for selective separations using molecular visualization and interatomic potentials
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 184111 (2021)
https://doi.org/10.1063/5.0044041
Advanced Experimental Techniques
Multimode two-dimensional vibronic spectroscopy. I. Orientational response and polarization-selectivity
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 184201 (2021)
https://doi.org/10.1063/5.0047724
Multimode two-dimensional vibronic spectroscopy. II. Simulating and extracting vibronic coupling parameters from polarization-selective spectra
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 184202 (2021)
https://doi.org/10.1063/5.0047727
Non-destructive detection of large molecules without mass limitation
J. Chem. Phys. 154, 184203 (2021)
https://doi.org/10.1063/5.0046693
Isolating and enhancing single-photon emitters for 1550 nm quantum light sources using double nanohole optical tweezers
In Special Collection:
Quantum Light
J. Chem. Phys. 154, 184204 (2021)
https://doi.org/10.1063/5.0048728
Atoms, Molecules, and Clusters
Fragmentation of propionitrile (CH3CH2CN) by low energy electrons
J. Chem. Phys. 154, 184301 (2021)
https://doi.org/10.1063/5.0051059
Au11Ag6 nanocluster: Controllable preparation, structural determination, and optical property investigation
In Special Collection:
From Atom-Precise Nanoclusters to Superatom Materials
J. Chem. Phys. 154, 184302 (2021)
https://doi.org/10.1063/5.0050079
Nonradiative relaxation dynamics in the [Au25-nAgn(SH)18]−1 (n = 1, 12, 25) thiolate-protected nanoclusters
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 184303 (2021)
https://doi.org/10.1063/5.0045590
Liquids, Glasses, and Crystals
Should deep eutectic solvents be treated as a mixture of two components or as a pseudo-component?
In Special Collection:
Chemical Physics of Deep Eutectic Solvents
J. Chem. Phys. 154, 184501 (2021)
https://doi.org/10.1063/5.0049162
How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory
In Special Collection:
Chemical Physics of Deep Eutectic Solvents
J. Chem. Phys. 154, 184502 (2021)
https://doi.org/10.1063/5.0049064
Adsorption of simple gases into the porous glass MCM-41
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 184503 (2021)
https://doi.org/10.1063/5.0053555
Theoretical insights into the cineole-based deep eutectic solvents
In Special Collection:
Chemical Physics of Deep Eutectic Solvents
J. Chem. Phys. 154, 184504 (2021)
https://doi.org/10.1063/5.0048369
Effect of anion identity on ion association and dynamics of sodium ions in non-aqueous glyme based electrolytes—OTf vs TFSI
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 184505 (2021)
https://doi.org/10.1063/5.0046073
Structural and topological changes across the liquid–liquid transition in water
In Special Collection:
JCP Editors' Choice 2021
J. Chem. Phys. 154, 184506 (2021)
https://doi.org/10.1063/5.0049299
Time-scale ordering in hydrogen- and van der Waals-bonded liquids
J. Chem. Phys. 154, 184508 (2021)
https://doi.org/10.1063/5.0049108
Materials, Surfaces, and Interfaces
The influence of palladium on the hydrogenation of acetylene on Ag(111)
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 184701 (2021)
https://doi.org/10.1063/5.0050587
Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface
J. Chem. Phys. 154, 184702 (2021)
https://doi.org/10.1063/5.0049171
Isolated Pd atoms in a silver matrix: Spectroscopic and chemical properties
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 184703 (2021)
https://doi.org/10.1063/5.0045936
Catalytic conversion of ethene to butadiene or hydrogenation to ethane on HY zeolite-supported rhodium complexes: Cooperative support/Rh-center route
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 184706 (2021)
https://doi.org/10.1063/5.0042322
Improved methodology to compute the intrinsic friction coefficient at solid–liquid interfaces
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 184707 (2021)
https://doi.org/10.1063/5.0040191
Predicting inorganic dimensionality in templated metal oxides
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 184708 (2021)
https://doi.org/10.1063/5.0044992
Polymers and Soft Matter
The Einstein effective temperature can predict the tagged active particle density
J. Chem. Phys. 154, 184901 (2021)
https://doi.org/10.1063/5.0049239
Phase behavior of colloid-polymer mixtures in planar, spherical, and cylindrical confinement: A density functional theory study
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 184902 (2021)
https://doi.org/10.1063/5.0048709
Understanding of supramolecular emulsion interfacial polymerization in silico
J. Chem. Phys. 154, 184903 (2021)
https://doi.org/10.1063/5.0047824
Two step micro-rheological behavior in a viscoelastic fluid
J. Chem. Phys. 154, 184904 (2021)
https://doi.org/10.1063/5.0048320
Biological Molecules and Networks
Effect of ligand binding on riboswitch folding: Theory and simulations
J. Chem. Phys. 154, 185101 (2021)
https://doi.org/10.1063/5.0047684
Spontaneous lipid binding to the nicotinic acetylcholine receptor in a native membrane
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 185102 (2021)
https://doi.org/10.1063/5.0046333
