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Water orientation on platinum surfaces controlled by step sites
Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins
Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures
COMMUNICATIONS
Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs
In Special Collection:
Dynamic Exciton for Materials, Biology and Energy Conversion
J. Chem. Phys. 161, 091101 (2024)
https://doi.org/10.1063/5.0222551
The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 091102 (2024)
https://doi.org/10.1063/5.0224016
SOFTWARE
Monte Carlo molecular simulations with FEASST version 0.25.1
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 092501 (2024)
https://doi.org/10.1063/5.0224283
ARTICLES
Theoretical Methods and Algorithms
Numerical analysis of the complete active-space extended Koopmans’s theorem
J. Chem. Phys. 161, 094101 (2024)
https://doi.org/10.1063/5.0226057
Charge regulation of nanoparticles in the presence of multivalent electrolytes
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 094103 (2024)
https://doi.org/10.1063/5.0220654
Steady-state properties of multi-orbital systems using quantum Monte Carlo
In Special Collection:
Algorithms and Software for Open Quantum System Dynamics
J. Chem. Phys. 161, 094104 (2024)
https://doi.org/10.1063/5.0226253
Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates
J. Chem. Phys. 161, 094105 (2024)
https://doi.org/10.1063/5.0222671
Markov-chain sampling for long-range systems without evaluating the energy
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 094106 (2024)
https://doi.org/10.1063/5.0225561
An energy-modified quantum defect method for the analysis of Rydberg spectra: Application to 2-butyne
J. Chem. Phys. 161, 094107 (2024)
https://doi.org/10.1063/5.0224294
A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification
J. Chem. Phys. 161, 094108 (2024)
https://doi.org/10.1063/5.0225287
Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics
J. Chem. Phys. 161, 094109 (2024)
https://doi.org/10.1063/5.0223185
Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
J. Chem. Phys. 161, 094110 (2024)
https://doi.org/10.1063/5.0223187
Spin conductances and magnetization production in chiral molecular junctions
J. Chem. Phys. 161, 094111 (2024)
https://doi.org/10.1063/5.0226594
Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling
J. Chem. Phys. 161, 094112 (2024)
https://doi.org/10.1063/5.0226870
Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 094113 (2024)
https://doi.org/10.1063/5.0224809
Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 094115 (2024)
https://doi.org/10.1063/5.0219968
Advanced Experimental Techniques
Buffer gas cooled ice chemistry. II. Ice generation and mm-wave detection of molecules desorbed from an ice
J. Chem. Phys. 161, 094201 (2024)
https://doi.org/10.1063/5.0225903
High pressure ferroelectric-like semi-metallic state in Eu-doped BaTiO3
J. Chem. Phys. 161, 094202 (2024)
https://doi.org/10.1063/5.0204542
Imaging nanoscale molecular binding in functionalized graphene via tip-enhanced Raman spectroscopy
J. Chem. Phys. 161, 094204 (2024)
https://doi.org/10.1063/5.0222228
Atoms, Molecules, and Clusters
Pure rotational and rovibrational spectroscopy of cyclopropylamine in the far-infrared region: –NH2 torsion
J. Chem. Phys. 161, 094303 (2024)
https://doi.org/10.1063/5.0228249
The presence of nanoparticles in aqueous droplets containing plant-derived biopolymers plays a role in heterogeneous ice nucleation
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 161, 094304 (2024)
https://doi.org/10.1063/5.0213171
Electric field modulated configuration and orientation of aqueous molecule chains
J. Chem. Phys. 161, 094305 (2024)
https://doi.org/10.1063/5.0222122
Intracluster reaction dynamics of NO+(H2O)n
J. Chem. Phys. 161, 094306 (2024)
https://doi.org/10.1063/5.0221836
Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique
J. Chem. Phys. 161, 094307 (2024)
https://doi.org/10.1063/5.0220397
Liquids, Glasses, and Crystals
Pressure and temperature diagram of C60 from atomistic simulations
J. Chem. Phys. 161, 094501 (2024)
https://doi.org/10.1063/5.0213022
Interactions of clathrate hydrate promoters sodium dodecyl sulfate and tetrahydrofuran investigated using 1H diffusion nuclear magnetic resonance at hydrate-forming conditions
In Special Collection:
Water: Molecular Origins of its Anomalies
J. Chem. Phys. 161, 094502 (2024)
https://doi.org/10.1063/5.0221008
The structure of water–ammonia mixtures from classical and ab initio molecular dynamics
J. Chem. Phys. 161, 094503 (2024)
https://doi.org/10.1063/5.0220328
Molecular dynamics simulations of the effect of static electric field on progressive ice formation
J. Chem. Phys. 161, 094504 (2024)
https://doi.org/10.1063/5.0226624
Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range
J. Chem. Phys. 161, 094505 (2024)
https://doi.org/10.1063/5.0213689
Materials, Surfaces, and Interfaces
Selective adsorption of divalent and trivalent cations in porous electrodes
J. Chem. Phys. 161, 094701 (2024)
https://doi.org/10.1063/5.0222272
A contactless in situ EFISH method for measuring electrostatic potential profile of semiconductor/electrolyte junctions
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 094703 (2024)
https://doi.org/10.1063/5.0226128
Optical quantification of the weak van der Waals coupling between multilayer antimonene and bilayer MoS2 using ultrafast coherent vibration spectroscopy
In Special Collection:
Time-resolved Vibrational Spectroscopy
J. Chem. Phys. 161, 094704 (2024)
https://doi.org/10.1063/5.0216616
Water orientation on platinum surfaces controlled by step sites
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 094705 (2024)
https://doi.org/10.1063/5.0221288
Sum-frequency generation spectro-microscopy in the reststrahlen band of wurtzite-type aluminum nitride
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 094706 (2024)
https://doi.org/10.1063/5.0220619
Polymers and Soft Matter
Two stage decoherence of optical phonons in long oligomers
J. Chem. Phys. 161, 094901 (2024)
https://doi.org/10.1063/5.0222580
Nonequilibrium relaxation of soft responsive colloids
J. Chem. Phys. 161, 094902 (2024)
https://doi.org/10.1063/5.0221903
Structural transition in the single layer growth of diindenoperylene on silica
J. Chem. Phys. 161, 094903 (2024)
https://doi.org/10.1063/5.0222049
Microscopic derivation of the thin film equation using the Mori–Zwanzig formalism
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 094904 (2024)
https://doi.org/10.1063/5.0217535
Entropy-favorable adsorption of polymer-grafted nanoparticles at fluid–fluid interfaces
J. Chem. Phys. 161, 094905 (2024)
https://doi.org/10.1063/5.0230107
The explicit bonding reaction ensemble Monte Carlo method
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 094906 (2024)
https://doi.org/10.1063/5.0226122
Machine learning assisted sorting of active microswimmers
J. Chem. Phys. 161, 094907 (2024)
https://doi.org/10.1063/5.0216862
Diverse morphology and motility induced emergent order in bacterial collectives
J. Chem. Phys. 161, 094908 (2024)
https://doi.org/10.1063/5.0220700
Biological Molecules and Networks
Diffusion of proteins in crowded solutions studied by docking-based modeling
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 095101 (2024)
https://doi.org/10.1063/5.0220545
Balancing thermodynamic stability, dynamics, and kinetics in phase separation of intrinsically disordered proteins
In Special Collection:
2024 JCP Emerging Investigators Special Collection
J. Chem. Phys. 161, 095102 (2024)
https://doi.org/10.1063/5.0220861
Direct computations of viscoelastic moduli of biomolecular condensates
In Special Collection:
Monte Carlo methods, 70 years after Metropolis et al. (1953)
J. Chem. Phys. 161, 095103 (2024)
https://doi.org/10.1063/5.0223001
Beyond the “spine of hydration”: Chiral SFG spectroscopy detects DNA first hydration shell and base pair structures
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 161, 095104 (2024)
https://doi.org/10.1063/5.0220479
