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Electronic structure of titanium oxide clusters: and
J. Chem. Phys. 107, 8221–8228 (1997)
https://doi.org/10.1063/1.475026
Hindered rotation in ion-neutral molecular complexes: The vibration of and
J. Chem. Phys. 107, 8229–8238 (1997)
https://doi.org/10.1063/1.475027
Neutral and cation spectroscopy of fluorene– clusters
J. Chem. Phys. 107, 8239–8251 (1997)
https://doi.org/10.1063/1.475159
Evidence for the electronic transition in chlorine dioxide from resonance Raman depolarization ratios
J. Chem. Phys. 107, 8262–8274 (1997)
https://doi.org/10.1063/1.475028
The rotational spectrum and molecular properties of bromine dioxide, OBrO
J. Chem. Phys. 107, 8292–8302 (1997)
https://doi.org/10.1063/1.475030
A reanalysis of the state of CO
J. Chem. Phys. 107, 8303–8310 (1997)
https://doi.org/10.1063/1.475031
Infrared laser spectroscopy of
J. Chem. Phys. 107, 8311–8316 (1997)
https://doi.org/10.1063/1.475032
Ab initio study and millimeter-wave spectroscopy of
J. Chem. Phys. 107, 8317–8326 (1997)
https://doi.org/10.1063/1.475033
The validity of the hard-sphere model in hydrogen bonded intermolecular interactions of HCN–HF
J. Chem. Phys. 107, 8327–8337 (1997)
https://doi.org/10.1063/1.475034
Extended cross correlation: A technique for spectroscopic pattern recognition
J. Chem. Phys. 107, 8349–8356 (1997)
https://doi.org/10.1063/1.475035
Identifying patterns in multicomponent signals by extended cross correlation
J. Chem. Phys. 107, 8357–8369 (1997)
https://doi.org/10.1063/1.475036
Collisions of rare gas ions with Endohedral formation, energy transfer, and scattering dynamics
J. Chem. Phys. 107, 8370–8379 (1997)
https://doi.org/10.1063/1.475037
Resonant effects in photoionization of and
J. Chem. Phys. 107, 8391–8396 (1997)
https://doi.org/10.1063/1.475039
Is the direct observation of electronic coherence in electron transfer reactions possible?
J. Chem. Phys. 107, 8397–8408 (1997)
https://doi.org/10.1063/1.475040
Intramolecular energy transfer in highly vibrationally excited methanol. I. Ultrafast dynamics
J. Chem. Phys. 107, 8409–8422 (1997)
https://doi.org/10.1063/1.475041
The mechanism of formation and infrared-induced decomposition of HXeI in solid Xe
J. Chem. Phys. 107, 8423–8431 (1997)
https://doi.org/10.1063/1.475042
A grid representation for spherical angles: Decoupling of the angular momentum operator
J. Chem. Phys. 107, 8432–8436 (1997)
https://doi.org/10.1063/1.475043
Caged spin-orbit excited atom pairs in liquids and in cryogenic matrices: Spectroscopy and dipolar quenching
J. Chem. Phys. 107, 8437–8445 (1997)
https://doi.org/10.1063/1.475044
The dynamics of proton transfer in
J. Chem. Phys. 107, 8461–8468 (1997)
https://doi.org/10.1063/1.475046
Translational and rotational motion in molecular liquids: A computer simulation study of Lennard–Jones ellipsoids
J. Chem. Phys. 107, 8469–8475 (1997)
https://doi.org/10.1063/1.475047
C–Cl and C–H bond cleavage in 193 nm photodissociation of and
J. Chem. Phys. 107, 8476–8482 (1997)
https://doi.org/10.1063/1.475048
Short-range effects in resonant electron–molecule scattering from van der Waals clusters
J. Chem. Phys. 107, 8483–8490 (1997)
https://doi.org/10.1063/1.475000
Diffusion quantum Monte Carlo calculation of nondifferential properties for atomic ground states
J. Chem. Phys. 107, 8525–8535 (1997)
https://doi.org/10.1063/1.475004
The electron affinities of the perfluorocarbons
J. Chem. Phys. 107, 8536–8544 (1997)
https://doi.org/10.1063/1.475005
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
J. Chem. Phys. 107, 8554–8560 (1997)
https://doi.org/10.1063/1.475007
Isomerization dynamics and ergodicity in
J. Chem. Phys. 107, 8568–8574 (1997)
https://doi.org/10.1063/1.475008
Hydrogen-bond structure in an aqueous solution of sodium chloride at sub- and supercritical conditions
J. Chem. Phys. 107, 8577–8585 (1997)
https://doi.org/10.1063/1.475010
Resolving the structural relaxation of a two-dimensional liquid using apertured cross correlation functions
J. Chem. Phys. 107, 8586–8593 (1997)
https://doi.org/10.1063/1.475011
Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches
J. Chem. Phys. 107, 8594–8610 (1997)
https://doi.org/10.1063/1.475012
Decoherent histories and nonadiabatic quantum molecular dynamics simulations
J. Chem. Phys. 107, 8611–8618 (1997)
https://doi.org/10.1063/1.475013
Dissociative resonance activation of cyclopropane monolayers on copper: Evidence for CH and CC bond scission
J. Chem. Phys. 107, 8619–8626 (1997)
https://doi.org/10.1063/1.475014
Theory of desorption induced by electronic transitions. II. The strong interaction regime
J. Chem. Phys. 107, 8627–8636 (1997)
https://doi.org/10.1063/1.475015
Effects of chemical impurities on the adsorption of polymer chains from a semidilute solution
J. Chem. Phys. 107, 8637–8653 (1997)
https://doi.org/10.1063/1.475016
Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model
J. Chem. Phys. 107, 8654–8663 (1997)
https://doi.org/10.1063/1.475017
Dissociative electron attachment in nanoscale ice films: Temperature and morphology effects
J. Chem. Phys. 107, 8668–8677 (1997)
https://doi.org/10.1063/1.475019
Interpretation of the dynamic heat capacity observed in glass-forming liquids
J. Chem. Phys. 107, 8678–8685 (1997)
https://doi.org/10.1063/1.475020
Tunneling dynamics of side chains and defects in proteins, polymer glasses, and OH-doped network glasses
J. Chem. Phys. 107, 8686–8696 (1997)
https://doi.org/10.1063/1.475021
Infrared absorption spectrum of in a supersonic slit expansion
J. Chem. Phys. 107, 8706–8708 (1997)
https://doi.org/10.1063/1.475023
Low-field hole mobility in a photorefractive polymer
J. Chem. Phys. 107, 8709–8712 (1997)
https://doi.org/10.1063/1.475024
Crossed beam reaction of atomic carbon, with the propargyl radical, Observation of diacetylene,
J. Chem. Phys. 107, 8713–8716 (1997)
https://doi.org/10.1063/1.475025
On the second electronic state near the state in dimethyldiazirine
J. Chem. Phys. 107, 8719–8720 (1997)
https://doi.org/10.1063/1.474999
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.
Freezing point depression of salt aqueous solutions using the Madrid-2019 model
Cintia P. Lamas, Carlos Vega, et al.