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Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
Heisenberg uncertainty of spatially gated electromagnetic fields
EDITORIALS
Frontiers of stochastic electronic structure calculations
In Special Collection:
Frontiers of Stochastic Electronic Structure Calculations
J. Chem. Phys. 154, 170401 (2021)
https://doi.org/10.1063/5.0053674
PERSPECTIVES
Bursting the bubble: A molecular understanding of surfactant-water interfaces
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 170901 (2021)
https://doi.org/10.1063/5.0047377
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
In Special Collection:
JCP Editors' Choice 2021
,
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 170902 (2021)
https://doi.org/10.1063/5.0042572
COMMUNICATIONS
Intrinsic fractional noise in nanopores: The effect of reservoirs
In Special Collection:
Fluids in Nanopores
J. Chem. Phys. 154, 171101 (2021)
https://doi.org/10.1063/5.0047380
Resetting transition is governed by an interplay between thermal and potential energy
J. Chem. Phys. 154, 171103 (2021)
https://doi.org/10.1063/5.0049642
ARTICLES
Theoretical Methods and Algorithms
Shadow Hamiltonian in classical NVE molecular dynamics simulations involving Coulomb interactions
J. Chem. Phys. 154, 174102 (2021)
https://doi.org/10.1063/5.0048194
On the quantum and classical control of laser-driven isomerization in the Wigner representation
In Special Collection:
Quantum Dynamics with ab Initio Potentials
J. Chem. Phys. 154, 174103 (2021)
https://doi.org/10.1063/5.0046030
Nuclear quantum effects in thermal conductivity from centroid molecular dynamics
J. Chem. Phys. 154, 174104 (2021)
https://doi.org/10.1063/5.0051663
Three-state harmonic models for photoinduced charge transfer
J. Chem. Phys. 154, 174105 (2021)
https://doi.org/10.1063/5.0050289
Multi-replica biased sampling for photoswitchable π-conjugated polymers
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174108 (2021)
https://doi.org/10.1063/5.0045944
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 174109 (2021)
https://doi.org/10.1063/5.0044927
Heisenberg uncertainty of spatially gated electromagnetic fields
J. Chem. Phys. 154, 174110 (2021)
https://doi.org/10.1063/5.0045352
Ab initio random structure searching for battery cathode materials
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 174111 (2021)
https://doi.org/10.1063/5.0049309
Advanced Experimental Techniques
Distinguishing different excitation pathways in two-dimensional terahertz-infrared-visible spectroscopy
J. Chem. Phys. 154, 174201 (2021)
https://doi.org/10.1063/5.0047918
Direct comparison of amplitude and geometric measures of spectral inhomogeneity using phase-cycled 2D-IR spectroscopy
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 174202 (2021)
https://doi.org/10.1063/5.0043961
Atoms, Molecules, and Clusters
Photofragment ion imaging in vibrational predissociation of the H2O+Ar complex ion
J. Chem. Phys. 154, 174301 (2021)
https://doi.org/10.1063/5.0049609
Polarizability of atomic Pt, Pt+, and Pt−
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174302 (2021)
https://doi.org/10.1063/5.0044996
Liquids, Glasses, and Crystals
Monodisperse patchy particle glass former
J. Chem. Phys. 154, 174501 (2021)
https://doi.org/10.1063/5.0036963
Materials, Surfaces, and Interfaces
Toward alcohol synthesis from CO hydrogenation on Cu(111)-supported MoS2 – predictions from DFT+KMC
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174701 (2021)
https://doi.org/10.1063/5.0047835
High-temperature phase transitions in dense germanium
J. Chem. Phys. 154, 174702 (2021)
https://doi.org/10.1063/5.0047359
Modeling cyclic voltammetry during solid electrolyte interphase formation: Baseline scenario of a dynamically evolving tunneling barrier resulting from a homogeneous single-phase insulating film
In Special Collection:
The Chemical Physics of the Electrode-Electrolyte Interface
J. Chem. Phys. 154, 174703 (2021)
https://doi.org/10.1063/5.0049591
Lessons learned from first-principles calculations of transition metal oxides
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174704 (2021)
https://doi.org/10.1063/5.0050353
OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 174705 (2021)
https://doi.org/10.1063/5.0048714
Screening silica-confined single-atom catalysts for nonoxidative conversion of methane
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 174706 (2021)
https://doi.org/10.1063/5.0048962
Surface composition of AgPd single-atom alloy catalyst in an oxidative environment
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 174708 (2021)
https://doi.org/10.1063/5.0045999
Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space
In Special Collection:
Heterogeneous Single-Atom Catalysis
J. Chem. Phys. 154, 174709 (2021)
https://doi.org/10.1063/5.0048698
Polymers and Soft Matter
Waiting-time dependent non-equilibrium phase diagram of simple glass- and gel-forming liquids
J. Chem. Phys. 154, 174901 (2021)
https://doi.org/10.1063/5.0039524
The role of ultrafast structural dynamics with physical and chemical changes in polydimethylsiloxane thin films by two-dimensional IR spectroscopy
In Special Collection:
Coherent Multidimensional Spectroscopy
J. Chem. Phys. 154, 174902 (2021)
https://doi.org/10.1063/5.0047463
Impact of dimensionality and confinement on reaction dynamics and thermodynamics within 1D and 2D nanostructures
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174903 (2021)
https://doi.org/10.1063/5.0046081
Dehydration induced dynamical heterogeneity and ordering mechanism of lipid bilayers
In Special Collection:
Special Collection in Honor of Women in Chemical Physics and Physical Chemistry
J. Chem. Phys. 154, 174904 (2021)
https://doi.org/10.1063/5.0044614
Novel high voltage polymer insulators using computational and data-driven techniques
In Special Collection:
Computational Materials Discovery
J. Chem. Phys. 154, 174906 (2021)
https://doi.org/10.1063/5.0044306
Inverse design of equilibrium cluster fluids applied to a physically informed model
In Special Collection:
Depletion Forces and Asakura-Oosawa Theory
J. Chem. Phys. 154, 174907 (2021)
https://doi.org/10.1063/5.0048812
Biological Molecules and Networks
First-principles study of benzo[a]pyrene-7,8-dione and DNA adducts
J. Chem. Phys. 154, 175102 (2021)
https://doi.org/10.1063/5.0046360
