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Issues
8 February 1999
ISSN 0021-9606
EISSN 1089-7690
In this Issue
COMMUNICATIONS
Definitive evidence for the existence of a long-lived vinylidene radical cation,
J. Chem. Phys. 110, 2745–2748 (1999)
https://doi.org/10.1063/1.477875
High-order multiple quantum excitation in 13C nuclear magnetic resonance spectroscopy of organic solids
J. Chem. Phys. 110, 2749–2752 (1999)
https://doi.org/10.1063/1.477876
Strict detailed balance is unnecessary in Monte Carlo simulation
J. Chem. Phys. 110, 2753–2756 (1999)
https://doi.org/10.1063/1.477973
High density adsorbed oxygen on Rh(111) and enhanced routes to metallic oxidation using atomic oxygen
J. Chem. Phys. 110, 2757–2760 (1999)
https://doi.org/10.1063/1.477877
THEORETICAL METHODS AND ALGORITHMS
Cumulative reaction probability in terms of reactant-product wave packet correlation functions
J. Chem. Phys. 110, 2761–2770 (1999)
https://doi.org/10.1063/1.477919
Extended symmetry-adapted discrete variable representation and accelerated evaluation of
J. Chem. Phys. 110, 2771–2777 (1999)
https://doi.org/10.1063/1.477920
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
J. Chem. Phys. 110, 2822–2827 (1999)
https://doi.org/10.1063/1.477924
Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory
J. Chem. Phys. 110, 2828–2835 (1999)
https://doi.org/10.1063/1.478234
Sum-over-states calculation of the nuclear spin–spin coupling constants
J. Chem. Phys. 110, 2836–2843 (1999)
https://doi.org/10.1063/1.477925
GAS PHASE DYNAMICS AND STRUCTURE: SPECTROSCOPY, MOLECULAR INTERACTIONS, SCATTERING, AND PHOTOCHEMISTRY
Torsional potential of biphenyl: Ab initio calculations with the Dunning correlation consisted basis sets
J. Chem. Phys. 110, 2858–2861 (1999)
https://doi.org/10.1063/1.477928
The unimolecular dissociation of vinylcyanide: A theoretical investigation of a complex multichannel reaction
J. Chem. Phys. 110, 2862–2871 (1999)
https://doi.org/10.1063/1.477929
Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of
J. Chem. Phys. 110, 2872–2882 (1999)
https://doi.org/10.1063/1.477930
Coupled cluster response calculation of natural chiroptical spectra
J. Chem. Phys. 110, 2883–2892 (1999)
https://doi.org/10.1063/1.477931
Infrared transition intensities in acetylene: An algebraic approach
J. Chem. Phys. 110, 2893–2902 (1999)
https://doi.org/10.1063/1.477932
Formation of He* by ion–ion neutralization reactions of with (X=F, Cl, Br, ) in a helium flowing afterglow
J. Chem. Phys. 110, 2903–2910 (1999)
https://doi.org/10.1063/1.477933
Photodissociation of bromobenzene at 266 nm
J. Chem. Phys. 110, 2922–2927 (1999)
https://doi.org/10.1063/1.477935
Structure and stability of the AlX and species
J. Chem. Phys. 110, 2928–2935 (1999)
https://doi.org/10.1063/1.477936
Excitation and decay of states in a pulsed discharge: Kinetics of electrons and long-lived species
J. Chem. Phys. 110, 2947–2962 (1999)
https://doi.org/10.1063/1.477938
Reactive and inelastic collisions of H atoms with vibrationally excited water molecules
J. Chem. Phys. 110, 2963–2970 (1999)
https://doi.org/10.1063/1.477939
CONDENSED PHASE DYNAMICS, STRUCTURE, AND THERMODYNAMICS: SPECTROSCOPY, REACTIONS, AND RELAXATION
Size dependence of transfer free energies: A hard-sphere-chain- based formalism
J. Chem. Phys. 110, 2971–2982 (1999)
https://doi.org/10.1063/1.477940
Two-color three-pulse photon echoes as a probe of electronic coupling in molecular complexes
J. Chem. Phys. 110, 2983–2990 (1999)
https://doi.org/10.1063/1.477893
Computer simulation study of liquid with a new effective pair potential model
J. Chem. Phys. 110, 2991–3002 (1999)
https://doi.org/10.1063/1.477894
Effects of molecular association on mutual diffusion: A study of hydrogen bonding in dilute solutions
J. Chem. Phys. 110, 3003–3008 (1999)
https://doi.org/10.1063/1.477895
Negative vibrational shift of nitrogen diluted in xenon at the fluid–solid transition
J. Chem. Phys. 110, 3023–3025 (1999)
https://doi.org/10.1063/1.477896
Dielectric relaxation of water and heavy water in the whole fluid phase
J. Chem. Phys. 110, 3026–3036 (1999)
https://doi.org/10.1063/1.477897
Self-diffusion in and With notes on the dynamic isotope effect in liquids
J. Chem. Phys. 110, 3037–3042 (1999)
https://doi.org/10.1063/1.477898
Validation of molecular simulation by comparison with experiment: Rotational reorientation of tryptophan in water
J. Chem. Phys. 110, 3049–3055 (1999)
https://doi.org/10.1063/1.477900
Chemical potential of model benzene fluids using expanded ensemble Monte Carlo simulations
J. Chem. Phys. 110, 3063–3069 (1999)
https://doi.org/10.1063/1.477902
Structure of concentrated aqueous NaCl solution: A Monte Carlo study
J. Chem. Phys. 110, 3070–3078 (1999)
https://doi.org/10.1063/1.477903
Closed-loop critical curves in simple hard-sphere van der Waals-fluid models consistent with the packing fraction limit
J. Chem. Phys. 110, 3079–3084 (1999)
https://doi.org/10.1063/1.477904
A density matrix description of 14N overtone nuclear magnetic resonance in static and spinning solids
J. Chem. Phys. 110, 3100–3112 (1999)
https://doi.org/10.1063/1.477906
SURFACES, INTERFACES, AND MATERIALS
Asymmetric line shapes and surface enhanced infrared absorption of CO adsorbed on thin iron films on MgO(001)
J. Chem. Phys. 110, 3113–3117 (1999)
https://doi.org/10.1063/1.477907
Irreversible adsorption/deposition kinetics: A generalized approach
J. Chem. Phys. 110, 3118–3128 (1999)
https://doi.org/10.1063/1.477908
Spreading of perfluoropolyalkylether films on amorphous carbon surfaces
J. Chem. Phys. 110, 3129–3137 (1999)
https://doi.org/10.1063/1.477909
Reaction of and with Pd/Rh(111) surfaces: Effects of metal–metal bonding on sulfur poisoning
J. Chem. Phys. 110, 3138–3147 (1999)
https://doi.org/10.1063/1.477910
Molecular dynamics simulations of collision-induced desorption. I. Low coverage on Ru(001)
J. Chem. Phys. 110, 3153–3167 (1999)
https://doi.org/10.1063/1.477911
Efficient approach to the numerical calculation of optical line shapes for molecular aggregates
J. Chem. Phys. 110, 3196–3199 (1999)
https://doi.org/10.1063/1.477840
Periodic surfaces and cubic phases in mixtures of oil, water, and surfactant
J. Chem. Phys. 110, 3207–3214 (1999)
https://doi.org/10.1063/1.477842
POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS
Recoil growth: An efficient simulation method for multi-polymer systems
J. Chem. Phys. 110, 3220–3228 (1999)
https://doi.org/10.1063/1.477844
Conformational dynamics of a low temperature protein: Free base cytochrome-c
J. Chem. Phys. 110, 3229–3234 (1999)
https://doi.org/10.1063/1.477845
Density functional calculation of structure and vibrational spectra of polyenes
J. Chem. Phys. 110, 3241–3250 (1999)
https://doi.org/10.1063/1.477847
GENERAL CHEMICAL PHYSICS
Local stimulation induces long-range order in spatio-temporal disorder
J. Chem. Phys. 110, 3251–3255 (1999)
https://doi.org/10.1063/1.477848
NOTES
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.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.