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Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study
Water nucleation at extreme supersaturation
Stability of functionalized platform molecules on Au(111)
EDITORIALS
Editorial: Reflections on 10 years at the helm of The Journal of Chemical Physics
J. Chem. Phys. 149, 240401 (2018)
https://doi.org/10.1063/1.5085213
PERSPECTIVES
Perspective: Nonlinear approaches to structure and dynamics of soft materials
J. Chem. Phys. 149, 240901 (2018)
https://doi.org/10.1063/1.5065412
COMMUNICATIONS
Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory
J. Chem. Phys. 149, 241101 (2018)
https://doi.org/10.1063/1.5078565
Communication: Gibbs phenomenon and the emergence of the steady-state in quantum transport
J. Chem. Phys. 149, 241102 (2018)
https://doi.org/10.1063/1.5061759
ARTICLES
Theoretical Methods and Algorithms
Representing local atomic environment using descriptors based on local correlations
J. Chem. Phys. 149, 244102 (2018)
https://doi.org/10.1063/1.5055772
First-order nonadiabatic couplings in extended systems by time-dependent density functional theory
J. Chem. Phys. 149, 244103 (2018)
https://doi.org/10.1063/1.5065504
Reaction energetics of hydrogen on Si(100) surface: A periodic many-electron theory study
J. Chem. Phys. 149, 244105 (2018)
https://doi.org/10.1063/1.5055706
Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex
J. Chem. Phys. 149, 244107 (2018)
https://doi.org/10.1063/1.5062608
Coarse-grained model of titrating peptides interacting with lipid bilayers
J. Chem. Phys. 149, 244108 (2018)
https://doi.org/10.1063/1.5058234
A kernel-based approach to molecular conformation analysis
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 149, 244109 (2018)
https://doi.org/10.1063/1.5063533
Heuristic optimization of analytic laser pulses for vibrational stabilization of ultracold KRb
J. Chem. Phys. 149, 244110 (2018)
https://doi.org/10.1063/1.5052019
A computational quantum-mechanical model of a molecular magnetic trap
J. Chem. Phys. 149, 244112 (2018)
https://doi.org/10.1063/1.5055767
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations
J. Chem. Phys. 149, 244114 (2018)
https://doi.org/10.1063/1.5064369
On-the-fly ab initio semiclassical evaluation of time-resolved electronic spectra
J. Chem. Phys. 149, 244115 (2018)
https://doi.org/10.1063/1.5054586
An efficient approximate algorithm for nonadiabatic molecular dynamics
J. Chem. Phys. 149, 244117 (2018)
https://doi.org/10.1063/1.5046757
Internal- and rho-axis systems of molecules with one large amplitude internal motion: The geometry of rho
J. Chem. Phys. 149, 244118 (2018)
https://doi.org/10.1063/1.5056217
Quantitative comparison of adaptive sampling methods for protein dynamics
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 149, 244119 (2018)
https://doi.org/10.1063/1.5053582
Goodness of fit testing in dynamic single-molecule force spectroscopy
J. Chem. Phys. 149, 244120 (2018)
https://doi.org/10.1063/1.5055071
Understanding doped perovskite ferroelectrics with defective dipole model
J. Chem. Phys. 149, 244122 (2018)
https://doi.org/10.1063/1.5051703
Relating free energy and open-circuit voltage to disorder in organic photovoltaic systems
J. Chem. Phys. 149, 244123 (2018)
https://doi.org/10.1063/1.5050506
Advanced Experimental Techniques
Spin dephasing in the Gaussian local phase approximation
J. Chem. Phys. 149, 244201 (2018)
https://doi.org/10.1063/1.5050065
Atoms, Molecules, and Clusters
Structures and infrared spectroscopy of large sized protonated ammonia clusters
J. Chem. Phys. 149, 244301 (2018)
https://doi.org/10.1063/1.5053172
Formation of hot hydrogen atoms from superexcited states of acetylene
J. Chem. Phys. 149, 244302 (2018)
https://doi.org/10.1063/1.5058101
Water nucleation at extreme supersaturation
In Special Collection:
JCP Editors' Choice 2018
J. Chem. Phys. 149, 244303 (2018)
https://doi.org/10.1063/1.5052482
Total cross section measurements for electron scattering from dichloromethane
J. Chem. Phys. 149, 244304 (2018)
https://doi.org/10.1063/1.5080636
Calculations of positron binding and annihilation in polyatomic molecules
J. Chem. Phys. 149, 244305 (2018)
https://doi.org/10.1063/1.5055724
Liquids, Glasses, and Crystals
Molecular dynamics simulation of phase competition in terbium
J. Chem. Phys. 149, 244501 (2018)
https://doi.org/10.1063/1.5054008
Collective hydrogen-bond rearrangement dynamics in liquid water
In Special Collection:
Markov Models of Molecular Kinetics
J. Chem. Phys. 149, 244504 (2018)
https://doi.org/10.1063/1.5054267
Water fluctuation in methanol, ethanol, and 1-propanol aqueous-mixture probed by Brownian motion
J. Chem. Phys. 149, 244505 (2018)
https://doi.org/10.1063/1.5064750
Surfaces, Interfaces, and Materials
Bulk-or-interface assignment of heterodyne-detected chiral vibrational sum frequency generation signal by its polarization dependence
In Special Collection:
Nonlinear Spectroscopy and Interfacial Structure and Dynamics
J. Chem. Phys. 149, 244703 (2018)
https://doi.org/10.1063/1.5063290
Quantum dynamics studies of the dissociative chemisorption of CH4 on the steps and terraces of Ni(211)
J. Chem. Phys. 149, 244704 (2018)
https://doi.org/10.1063/1.5066553
Stability of functionalized platform molecules on Au(111)
J. Chem. Phys. 149, 244705 (2018)
https://doi.org/10.1063/1.5059344
HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments
J. Chem. Phys. 149, 244706 (2018)
https://doi.org/10.1063/1.5059357
Polymers and Soft Matter
Self-assembly of phospholipid molecules in solutions under shear flows: Microstructures and phase diagrams
J. Chem. Phys. 149, 244901 (2018)
https://doi.org/10.1063/1.5056229
A nonequilibrium thermodynamics perspective of thixotropy
J. Chem. Phys. 149, 244902 (2018)
https://doi.org/10.1063/1.5049397
Jellium and cell model for titratable colloids with continuous size distribution
J. Chem. Phys. 149, 244903 (2018)
https://doi.org/10.1063/1.5066074
Polymer segregation in cylindrical confinement revisited: A three-dimensional free energy landscape
J. Chem. Phys. 149, 244906 (2018)
https://doi.org/10.1063/1.5078419
Effects of solvent quality and non-equilibrium conformations on polymer translocation
J. Chem. Phys. 149, 244907 (2018)
https://doi.org/10.1063/1.5048059
Biological Molecules and Networks
Conservation laws and work fluctuation relations in chemical reaction networks
J. Chem. Phys. 149, 245101 (2018)
https://doi.org/10.1063/1.5042253
