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Issues
22 September 1999
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
THEORETICAL METHODS AND ALGORITHMS
A direct procedure for the evaluation of solvent effects in MC-SCF calculations
J. Chem. Phys. 111, 5295–5302 (1999)
https://doi.org/10.1063/1.479788
Feynman path centroid dynamics for Fermi–Dirac statistics
J. Chem. Phys. 111, 5303–5305 (1999)
https://doi.org/10.1063/1.479789
Long-range effects in optimizing the geometry of stereoregular polymers. I. Formalism
J. Chem. Phys. 111, 5306–5323 (1999)
https://doi.org/10.1063/1.479790
GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY
Ultrafast predissociation and coherent phenomena in excited by femtosecond laser pulses at 194–207 nm
J. Chem. Phys. 111, 5338–5343 (1999)
https://doi.org/10.1063/1.479793
Cross section and asymmetry parameter calculation for sulfur photoionization of
J. Chem. Phys. 111, 5344–5348 (1999)
https://doi.org/10.1063/1.479794
Photoelectron spectroscopy of the ion
J. Chem. Phys. 111, 5349–5360 (1999)
https://doi.org/10.1063/1.479795
Theoretical characterization of the ground- and excited-state structures and properties of indole- complexes
J. Chem. Phys. 111, 5361–5367 (1999)
https://doi.org/10.1063/1.479796
CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION
The effect of a strong external field on the electronic dephasing of a solute that is strongly coupled to a solvent
J. Chem. Phys. 111, 5408–5417 (1999)
https://doi.org/10.1063/1.479801
A new and more direct test of Hubbard relations from molecular mass distribution influence on linear liquid dynamics
J. Chem. Phys. 111, 5434–5440 (1999)
https://doi.org/10.1063/1.479803
Relaxation dynamics and their spatial distribution in a two-dimensional glass-forming mixture
J. Chem. Phys. 111, 5441–5454 (1999)
https://doi.org/10.1063/1.479804
Dynamics of fragment recoil in the femtosecond photodissociation of triiodide ions in liquid solution
J. Chem. Phys. 111, 5461–5473 (1999)
https://doi.org/10.1063/1.479807
Effect of solvent density and species on static and dynamic fluorescence Stokes shifts of coumarin 153
J. Chem. Phys. 111, 5474–5484 (1999)
https://doi.org/10.1063/1.479808
Instantaneous normal mode theory of diffusion and the potential energy landscape: Application to supercooled liquid
J. Chem. Phys. 111, 5503–5513 (1999)
https://doi.org/10.1063/1.479810
A Monte Carlo simulation and symmetric Poisson–Boltzmann study of a four-component electrolyte mixture
J. Chem. Phys. 111, 5514–5521 (1999)
https://doi.org/10.1063/1.479811
SURFACES, INTERFACES, AND MATERIALS
Core to surface exchange and the melting of –HF A j-walking-molecular-dynamics simulation
J. Chem. Phys. 111, 5522–5528 (1999)
https://doi.org/10.1063/1.479821
Molecular dynamics simulation of an activated transfer reaction in zeolites
J. Chem. Phys. 111, 5529–5543 (1999)
https://doi.org/10.1063/1.479812
van der Waals theory for the spatial distribution of the tension in an interface. I. Density functional theory
J. Chem. Phys. 111, 5544–5554 (1999)
https://doi.org/10.1063/1.479813
van der Waals theory for the spatial distribution of the tension in an interface. II. Numerical results
J. Chem. Phys. 111, 5555–5561 (1999)
https://doi.org/10.1063/1.479814
POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS
Modeling chain stiffness, fusion and specific interaction using hard nonadditive size interactions
J. Chem. Phys. 111, 5599–5602 (1999)
https://doi.org/10.1063/1.479817
Geminate charge pair recombination in sensitized photoconducting polymer
J. Chem. Phys. 111, 5611–5616 (1999)
https://doi.org/10.1063/1.479819
NOTES
COMMENTS
Comment on “A new algorithm for reverse Monte Carlo simulations” [J. Chem. Phys. 109, 2624 (1998)]
J. Chem. Phys. 111, 5620–5621 (1999)
https://doi.org/10.1063/1.479826
Response to “Comment on ‘A new algorithm for reverse Monte Carlo simulations’ ” [J. Chem. Phys. 111, 5620 (1999)]
J. Chem. Phys. 111, 5622–5623 (1999)
https://doi.org/10.1063/1.479827
ERRATA
Erratum: “A class IV charge model for molecular excited states” [J. Chem. Phys. 110, 724 (1999)]
J. Chem. Phys. 111, 5624 (1999)
https://doi.org/10.1063/1.479828
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
GPAW: An open Python package for electronic structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, et al.