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Temperature effects on the vibration–rotation spectrum of a physisorbed diatomic
J. Chem. Phys. 87, 4249–4255 (1987)
https://doi.org/10.1063/1.452882
Investigations of the resonance Raman excitation profiles of cytochrome P450cam
J. Chem. Phys. 87, 4273–4284 (1987)
https://doi.org/10.1063/1.452885
Internal molecular motions and activated chemisorption: CH4 on rhodium
J. Chem. Phys. 87, 4285–4293 (1987)
https://doi.org/10.1063/1.452886
A theoretical determination of the rovibrational energy levels of the water molecule
J. Chem. Phys. 87, 4294–4301 (1987)
https://doi.org/10.1063/1.452887
Photoelectron spectroscopy of the negative cluster ions NO−(N2O)n=1,2
J. Chem. Phys. 87, 4302–4309 (1987)
https://doi.org/10.1063/1.452888
The C̃→Ã emission in water: Theory and experiment
J. Chem. Phys. 87, 4310–4314 (1987)
https://doi.org/10.1063/1.452889
Laser magnetic resonance in supersonic plasmas: The rotational spectrum of SH+
J. Chem. Phys. 87, 4332–4338 (1987)
https://doi.org/10.1063/1.453712
Electrophoretic light scattering from macromolecular solutions and conformational dynamics
J. Chem. Phys. 87, 4339–4343 (1987)
https://doi.org/10.1063/1.452892
Hindered rotation and site structure of CD4 trapped in rare gas solids
J. Chem. Phys. 87, 4368–4370 (1987)
https://doi.org/10.1063/1.452895
Vibrational relaxation dynamics of matrix‐isolated BH2D−2
J. Chem. Phys. 87, 4371–4375 (1987)
https://doi.org/10.1063/1.452896
Infrared fluorescence study on the threshold of intramolecular vibrational state mixing
J. Chem. Phys. 87, 4376–4382 (1987)
https://doi.org/10.1063/1.452897
Rotational spectrum and structure of the Ar3–HCl symmetric top
J. Chem. Phys. 87, 4383–4387 (1987)
https://doi.org/10.1063/1.452898
Fluorescence line‐narrowing spectra of Zn‐cytochrome c. Temperature dependence
J. Chem. Phys. 87, 4388–4394 (1987)
https://doi.org/10.1063/1.452899
Direct observation of inversion transitions in the v=5 state of NH3 by millimeter wave‐optical double resonance
J. Chem. Phys. 87, 4395–4398 (1987)
https://doi.org/10.1063/1.452900
On the electrostatic interaction in macroionic solutions and suspensions
J. Chem. Phys. 87, 4406–4408 (1987)
https://doi.org/10.1063/1.452851
An ab initio investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN−, and NO+
J. Chem. Phys. 87, 4409–4418 (1987)
https://doi.org/10.1063/1.452852
Absorption and circular dichroism due to bending vibrations of A2B2 molecules with C2 symmetry
J. Chem. Phys. 87, 4419–4422 (1987)
https://doi.org/10.1063/1.452853
Photoionization dynamics of excited molecular states: D2 C 1Πu
J. Chem. Phys. 87, 4423–4428 (1987)
https://doi.org/10.1063/1.452854
The orientation of the NH3D+ ion in crystals: Phases, tunneling, and photophysics
J. Chem. Phys. 87, 4456–4464 (1987)
https://doi.org/10.1063/1.452858
Structural aspects of the effect of pressure on the Raman and infrared spectra of n‐hexadecane
J. Chem. Phys. 87, 4487–4497 (1987)
https://doi.org/10.1063/1.452862
Resonance rotational hyper‐Raman scattering intensities of symmetric top molecules
J. Chem. Phys. 87, 4498–4509 (1987)
https://doi.org/10.1063/1.452863
A comparison of two classical trajectory surface hopping methods for Na(2P)+H2,D2 quenching
J. Chem. Phys. 87, 4532–4539 (1987)
https://doi.org/10.1063/1.452866
Excitation of the OI (3s 5S–3p 5P; λ7774 Å) multiplet by electron impact on O2
J. Chem. Phys. 87, 4540–4545 (1987)
https://doi.org/10.1063/1.453696
Pressure effects on kinetics and decay processes in argon under selective photoexcitation
J. Chem. Phys. 87, 4576–4588 (1987)
https://doi.org/10.1063/1.452869
Unimolecular dissociation of energy‐selected methyl formate ion
J. Chem. Phys. 87, 4589–4597 (1987)
https://doi.org/10.1063/1.452870
Upper and lower bounds for the rate of diffusion‐controlled reactions
J. Chem. Phys. 87, 4612–4614 (1987)
https://doi.org/10.1063/1.452872
Quantal treatment of the low energy collision of Ne*(3P0,2) with H2(1∑+g,v=0)
J. Chem. Phys. 87, 4619–4621 (1987)
https://doi.org/10.1063/1.452874
Effect of an external electric field on the rate of diffusion‐controlled reactions
J. Chem. Phys. 87, 4622–4626 (1987)
https://doi.org/10.1063/1.452875
Quenching of NF(b 1Σ) by IF, F2, and I2 from 330 to 572 K
J. Chem. Phys. 87, 4634–4640 (1987)
https://doi.org/10.1063/1.452825
Effect of the Lamb shift upon ionization potentials or excitation energies of atoms and ions
J. Chem. Phys. 87, 4641–4643 (1987)
https://doi.org/10.1063/1.452826
A three‐dimensional, quantum mechanical study of exchange and charge transfer processes in the (Ar+H2)+ system
J. Chem. Phys. 87, 4651–4664 (1987)
https://doi.org/10.1063/1.452828
Theoretical determination of the radiative lifetime of the A 2Σ+ state of OH
J. Chem. Phys. 87, 4665–4672 (1987)
https://doi.org/10.1063/1.452829
Dynamics of single spin systems under arbitrary amplitude modulated fields
J. Chem. Phys. 87, 4673–4683 (1987)
https://doi.org/10.1063/1.452830
The open‐shell coupled‐cluster method: Ionization potentials and electron affinities of the alkali atoms, Li to Cs
J. Chem. Phys. 87, 4693–4695 (1987)
https://doi.org/10.1063/1.452832
Sum rules for nuclear attraction integrals over hydrogenic orbitals
J. Chem. Phys. 87, 4696–4699 (1987)
https://doi.org/10.1063/1.452833
Theoretical study of the N+2 Meinel system
J. Chem. Phys. 87, 4716–4721 (1987)
https://doi.org/10.1063/1.452835
Second‐order correction to the arbitrary trajectory method of semiclassical quantization
J. Chem. Phys. 87, 4722–4726 (1987)
https://doi.org/10.1063/1.452836
Energetic consideration of the vibrational potential function in the effective nuclear charge model. VII
J. Chem. Phys. 87, 4727–4735 (1987)
https://doi.org/10.1063/1.452837
A unified treatment of 2Π–2Π Rydberg–valence state interactions in NO
J. Chem. Phys. 87, 4736–4761 (1987)
https://doi.org/10.1063/1.452838
Multichannel quantum theory for propagation of second order transition amplitudes
J. Chem. Phys. 87, 4762–4778 (1987)
https://doi.org/10.1063/1.452839
Solvent induced vibrational relaxation in diatomics. I. Derivation of a local relaxation rate
J. Chem. Phys. 87, 4779–4793 (1987)
https://doi.org/10.1063/1.452840
Solvent induced vibrational population relaxation in diatomics. II. Simulation for Br2 in Ar
J. Chem. Phys. 87, 4794–4801 (1987)
https://doi.org/10.1063/1.452841
The density of supercooled water. II. Bulk samples cooled to the homogeneous nucleation limit
J. Chem. Phys. 87, 4840–4845 (1987)
https://doi.org/10.1063/1.453710
The modified Pitzer–Gwinn method for partition function of restricted internal rotation of a molecule
J. Chem. Phys. 87, 4846–4848 (1987)
https://doi.org/10.1063/1.452846
Hydrates in supersaturated binary sulfuric acid–water vapor: A reexamination
J. Chem. Phys. 87, 4849–4852 (1987)
https://doi.org/10.1063/1.452847
A density functional treatment of the hard dumbbell freezing transition
J. Chem. Phys. 87, 4853–4858 (1987)
https://doi.org/10.1063/1.452848
Second‐quantized molecular time scale generalized Langevin equation theory and the quantum oscillator
J. Chem. Phys. 87, 4859–4864 (1987)
https://doi.org/10.1063/1.452849
Nearly monodisperse fluids. I. Monte Carlo simulations of Lennard‐Jones particles in a semigrand ensemble
J. Chem. Phys. 87, 4881–4890 (1987)
https://doi.org/10.1063/1.452800
Crystallization and glass formation processes in liquid sodium: A molecular dynamics study
J. Chem. Phys. 87, 4891–4900 (1987)
https://doi.org/10.1063/1.452801
Estimation of the amount of adjacent reentry in polymer crystallization. I. The basic equations
J. Chem. Phys. 87, 4901–4907 (1987)
https://doi.org/10.1063/1.452802
Kinetic theory of polymer melts. VIII. Rheological properties of polydisperse mixtures
J. Chem. Phys. 87, 4917–4927 (1987)
https://doi.org/10.1063/1.452804
A theoretical study of alignment effects in collisions of N2 with a Ag surface
J. Chem. Phys. 87, 4937–4947 (1987)
https://doi.org/10.1063/1.452806
Atom scattering from surfaces with isolated impurities: Calculations for hard wall and soft potentials
J. Chem. Phys. 87, 4948–4957 (1987)
https://doi.org/10.1063/1.452807
Semiclassical perturbation theory for atom scattering from surfaces with defects
J. Chem. Phys. 87, 4958–4961 (1987)
https://doi.org/10.1063/1.452808
Crystal structure of polydiacethylene TCDU revisited
J. Chem. Phys. 87, 4962–4966 (1987)
https://doi.org/10.1063/1.452809
A numerical investigation of nematic ordering based on a simple hard‐rod model
J. Chem. Phys. 87, 4972–4974 (1987)
https://doi.org/10.1063/1.452811
Alkane activation: Adsorption and reaction of n‐butane on clean and carbided W(100)
J. Chem. Phys. 87, 4975–4985 (1987)
https://doi.org/10.1063/1.452812
Comparison of numerical and analytical orientation average methods in polymer light scattering
J. Chem. Phys. 87, 4986–4994 (1987)
https://doi.org/10.1063/1.452813
Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface
J. Chem. Phys. 87, 4995–5001 (1987)
https://doi.org/10.1063/1.452814
XPS and UPS investigation of PF6 doped and undoped poly 3‐methyl thiophene
J. Chem. Phys. 87, 5002–5006 (1987)
https://doi.org/10.1063/1.452815
Model calculation of PDA–PA heterostructures: Influence of topological defects on localized states
J. Chem. Phys. 87, 5007–5011 (1987)
https://doi.org/10.1063/1.452816
Adsorption of polar molecules at a wall: Monte Carlo simulations and integral equations
J. Chem. Phys. 87, 5012–5020 (1987)
https://doi.org/10.1063/1.452817
Laser‐assisted deposition of iron on Si(111)‐(7×7): The mechanism and energetics of Fe(CO)5 decomposition
J. Chem. Phys. 87, 5028–5037 (1987)
https://doi.org/10.1063/1.452819
Specific heat of a high‐Tc perovskite superconductor YBa2Cu3O8−δ
J. Chem. Phys. 87, 5040–5041 (1987)
https://doi.org/10.1063/1.452821
A rotationally resolved LIF study of the N+2 products of the thermal energy Penning ionization reaction: Ne*(3P2)+N2
J. Chem. Phys. 87, 5041–5043 (1987)
https://doi.org/10.1063/1.452822
Photodissociation of rare gas cluster ions: Ar+3
J. Chem. Phys. 87, 5043–5044 (1987)
https://doi.org/10.1063/1.453709
Size‐selective effect of oxygen on the chemisorptive properties of tantalum clusters
J. Chem. Phys. 87, 5046–5048 (1987)
https://doi.org/10.1063/1.453694
Mutual diffusion in a compatible mixture of unentangled polymers. Variation with molecular weight
J. Chem. Phys. 87, 5048–5050 (1987)
https://doi.org/10.1063/1.453671
Erratum: Magnetic vibrational circular dichroism of transition metal hexacarbonyls [J. Chem. Phys. 83, 3749 (1985)]
J. Chem. Phys. 87, 5051–5052 (1987)
https://doi.org/10.1063/1.453751
Erratum: Tunneling conduction in disordered dissipative systems [J. Chem. Phys. 84, 976 (1986)]
J. Chem. Phys. 87, 5052 (1987)
https://doi.org/10.1063/1.453752
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.
Rubber wear: Experiment and theory
B. N. J. Persson, R. Xu, et al.