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Issues
22 June 2004
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Low-energy electron induced restructuring of water monolayers on NaCl(100)
J. Chem. Phys. 120, 11347–11350 (2004)
https://doi.org/10.1063/1.1763837
Proton transfer dynamics via high resolution spectroscopy in the gas phase and instanton calculations
J. Chem. Phys. 120, 11351–11354 (2004)
https://doi.org/10.1063/1.1751391
Liquids confined in wedge shaped pores: Nonuniform pressure induced by pore geometry
J. Chem. Phys. 120, 11355–11358 (2004)
https://doi.org/10.1063/1.1764771
Fragmentation dynamics of ionized neon trimer inside helium nanodroplets: A theoretical study
J. Chem. Phys. 120, 11359–11362 (2004)
https://doi.org/10.1063/1.1763567
Magic clusters and Zr) and their dimers: How magic are they?
J. Chem. Phys. 120, 11363–11366 (2004)
https://doi.org/10.1063/1.1764494
Mesoscopic chiral reshaping of the Ag(110) surface induced by the organic molecule PVBA
J. Chem. Phys. 120, 11367–11370 (2004)
https://doi.org/10.1063/1.1763836
Vibronic states in single molecules: and on ultrathin films
J. Chem. Phys. 120, 11371–11375 (2004)
https://doi.org/10.1063/1.1765095
No evidence for large-scale proton ordering in Antarctic ice from powder neutron diffraction
J. Chem. Phys. 120, 11376–11379 (2004)
https://doi.org/10.1063/1.1765099
ARTICLES
Theoretical Methods and Algorithms
Theoretical method for full ab initio calculation of DNA/RNA–ligand interaction energy
J. Chem. Phys. 120, 11386–11391 (2004)
https://doi.org/10.1063/1.1737295
Fast semiempirical calculations for nuclear magnetic resonance chemical shifts: A divide-and-conquer approach
J. Chem. Phys. 120, 11392–11400 (2004)
https://doi.org/10.1063/1.1752877
An adaptive immune optimization algorithm for energy minimization problems
J. Chem. Phys. 120, 11401–11406 (2004)
https://doi.org/10.1063/1.1753257
Calculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects
J. Chem. Phys. 120, 11407–11422 (2004)
https://doi.org/10.1063/1.1752876
An efficient atomic orbital based second-order Møller–Plesset gradient program
J. Chem. Phys. 120, 11423–11431 (2004)
https://doi.org/10.1063/1.1752880
Intermediate state representation approach to physical properties of electronically excited molecules
J. Chem. Phys. 120, 11449–11464 (2004)
https://doi.org/10.1063/1.1752875
Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry
The anomalous shape of the cross section for the formation of fragment ions produced by electron impact on revisited
J. Chem. Phys. 120, 11465–11468 (2004)
https://doi.org/10.1063/1.1753553
Characteristics and relaxation dynamics of van der Waals complexes between p-difluorobenzene and Ne
J. Chem. Phys. 120, 11469–11478 (2004)
https://doi.org/10.1063/1.1747847
Metallophilic attractions between heterometallic compounds and or Cu): Ab initio study
J. Chem. Phys. 120, 11487–11492 (2004)
https://doi.org/10.1063/1.1753563
Ab initio investigation of the ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF
J. Chem. Phys. 120, 11500–11521 (2004)
https://doi.org/10.1063/1.1738412
Coherent spin control of matrix isolated molecules by IR+UV laser pulses: Quantum simulations for ClF in Ar
J. Chem. Phys. 120, 11522–11531 (2004)
https://doi.org/10.1063/1.1753256
Theory of the two step enantiomeric purification of 1,3 dimethylallene
J. Chem. Phys. 120, 11557–11563 (2004)
https://doi.org/10.1063/1.1753552
Fragmentation and deformation mechanism of glycine isomers in gas phase: Investigations of charge effect
J. Chem. Phys. 120, 11600–11614 (2004)
https://doi.org/10.1063/1.1697373
Condensed Phase Dynamics, Structure, and Thermodynamics: Spectroscopy, Reactions, and Relaxation
Homogeneous nucleation rates of higher n-alcohols measured in a laminar flow diffusion chamber
J. Chem. Phys. 120, 11621–11633 (2004)
https://doi.org/10.1063/1.1751398
Real time observation of the photo-Fries rearrangement
J. Chem. Phys. 120, 11634–11639 (2004)
https://doi.org/10.1063/1.1752885
Nonequilibrium melting and crystallization of a model Lennard-Jones system
J. Chem. Phys. 120, 11640–11649 (2004)
https://doi.org/10.1063/1.1755655
Double hydrogen tunneling revisited: The breakdown of experimental tunneling criteria
J. Chem. Phys. 120, 11650–11657 (2004)
https://doi.org/10.1063/1.1753262
Critical cavities and the kinetic spinodal for superheated liquids
J. Chem. Phys. 120, 11658–11661 (2004)
https://doi.org/10.1063/1.1755193
Transitions between disordered phases in supercooled liquid silicon
J. Chem. Phys. 120, 11672–11677 (2004)
https://doi.org/10.1063/1.1755653
Nonmonotonic temperature dependence of heat capacity through the glass transition within a kinetic model
J. Chem. Phys. 120, 11678–11685 (2004)
https://doi.org/10.1063/1.1752886
Collective contributions to the dielectric relaxation of hydrogen-bonded liquids
J. Chem. Phys. 120, 11692–11697 (2004)
https://doi.org/10.1063/1.1751392
Self-consistent Ornstein–Zernike approximation for the Sogami–Ise fluid
J. Chem. Phys. 120, 11698–11711 (2004)
https://doi.org/10.1063/1.1755192
Ultrafast dynamics for electron photodetachment from aqueous hydroxide
J. Chem. Phys. 120, 11712–11725 (2004)
https://doi.org/10.1063/1.1739213
Surfaces, Interfaces, and Materials
Stokes/anti-Stokes anomalies under surface enhanced Raman scattering conditions
J. Chem. Phys. 120, 11746–11753 (2004)
https://doi.org/10.1063/1.1739398
Liquid–vapor interface of square-well fluids of variable interaction range
J. Chem. Phys. 120, 11754–11764 (2004)
https://doi.org/10.1063/1.1740749
Monte Carlo simulations on the effect of substrate geometry on adsorption and compression
J. Chem. Phys. 120, 11765–11774 (2004)
https://doi.org/10.1063/1.1747902
Analysis and simulation of the structure of nanoparticles that undergo a surface-driven structural transformation
Benjamin Gilbert; Hengzhong Zhang; Feng Huang; Jillian F. Banfield; Yang Ren; Daniel Haskel; J. C. Lang; George Srajer; Astrid Jürgensen; Glenn A. Waychunas
J. Chem. Phys. 120, 11785–11795 (2004)
https://doi.org/10.1063/1.1752890
Concentration-dependent self-diffusion of liquids in nanopores: A nuclear magnetic resonance study
J. Chem. Phys. 120, 11804–11814 (2004)
https://doi.org/10.1063/1.1753572
Molecular ordering and phase transitions in alkanol monolayers at the water–hexane interface
J. Chem. Phys. 120, 11822–11838 (2004)
https://doi.org/10.1063/1.1752888
Adsorption of 1-octanol at the free water surface as studied by Monte Carlo simulation
J. Chem. Phys. 120, 11839–11851 (2004)
https://doi.org/10.1063/1.1753255
Adsorption and diffusion on a stepped surface: Atomic hydrogen on Pt(211)
J. Chem. Phys. 120, 11852–11863 (2004)
https://doi.org/10.1063/1.1755664
Confinement effect on the adsorption from a binary liquid system near liquid/liquid phase separation
J. Chem. Phys. 120, 11864–11873 (2004)
https://doi.org/10.1063/1.1755667
Adsorption, diffusion, and recombination of hydrogen on pure and boron-doped graphite surfaces
J. Chem. Phys. 120, 11882–11888 (2004)
https://doi.org/10.1063/1.1738636
Magnetic enhancement and magnetic reduction in binary clusters of transition metal atoms
J. Chem. Phys. 120, 11901–11904 (2004)
https://doi.org/10.1063/1.1752878
Polymers, Biopolymers, and Complex Systems
Radical initiated polymerization in a bifunctional mixture via computer simulation
J. Chem. Phys. 120, 11905–11909 (2004)
https://doi.org/10.1063/1.1753564
Quantum chemical ab initio calculations of correlation effects in complex polymers: Poly(para-phenylene)
J. Chem. Phys. 120, 11910–11918 (2004)
https://doi.org/10.1063/1.1740748
Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
J. Chem. Phys. 120, 11919–11929 (2004)
https://doi.org/10.1063/1.1755656
Thermoreversible crosslinking of polyelectrolyte chains
J. Chem. Phys. 120, 11930–11940 (2004)
https://doi.org/10.1063/1.1753573
Electrostatic interactions of charged dipolar proteins in reverse micelles
J. Chem. Phys. 120, 11941–11947 (2004)
https://doi.org/10.1063/1.1738641
LETTERS TO THE EDITOR
Errata
Erratum: “Time-dependent diffusion coefficient as a probe of permeability of the pore wall” [J. Chem. Phys. 119, 9871 (2003)]
J. Chem. Phys. 120, 11965–11966 (2004)
https://doi.org/10.1063/1.1756575
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.