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Pump–probe spectroscopy and photophysical properties of single di-benzanthanthrene molecules in a naphthalene crystal
J. Chem. Phys. 107, 1692–1702 (1997)
https://doi.org/10.1063/1.474525
The observation of strong pseudo-Jahn–Teller activity in the benzene cation state
J. Chem. Phys. 107, 1703–1716 (1997)
https://doi.org/10.1063/1.474526
Coupled cluster anharmonic force fields, spectroscopic constants, and vibrational energies of and
J. Chem. Phys. 107, 1717–1724 (1997)
https://doi.org/10.1063/1.474613
Dielectric relaxation in the fragile viscous liquid state of toluene
J. Chem. Phys. 107, 1740–1743 (1997)
https://doi.org/10.1063/1.474567
Nuclear quadrupole spin–lattice relaxation due to molecular reorientations in crystals with orientational disorder
J. Chem. Phys. 107, 1753–1758 (1997)
https://doi.org/10.1063/1.474528
Density dependence of the conduction-band minimum in fluid krypton and xenon from field ionization of (CH3)2S
J. Chem. Phys. 107, 1759–1764 (1997)
https://doi.org/10.1063/1.474529
Fourier transform spectrum of the in-plane -rocking fundamental and vibrational coupling in C-13 methanol
J. Chem. Phys. 107, 1765–1778 (1997)
https://doi.org/10.1063/1.474530
Raman dispersion spectroscopy on the highly saddled nickel(II)-octaethyltetraphenylporphyrin reveals the symmetry of nonplanar distortions and the vibronic coupling strength of normal modes
Reinhard Schweitzer-Stenner; Andreas Stichternath; Wolfgang Dreybrodt; Walter Jentzen; Xing-Zhi Song; John A. Shelnutt; Ole Faurskov Nielsen; Craig J. Medforth; Kevin M. Smith
J. Chem. Phys. 107, 1794–1815 (1997)
https://doi.org/10.1063/1.474532
Calculation of resonances of HCO by the artificial boundary inhomogeneity method
J. Chem. Phys. 107, 1816–1823 (1997)
https://doi.org/10.1063/1.474533
Line shape, transport and relaxation properties from intermolecular potential energy surfaces: The test case of
J. Chem. Phys. 107, 1824–1834 (1997)
https://doi.org/10.1063/1.474534
Three-dimensional analytical infinite order sudden quantum theory for triatomic indirect photodissociation processes
J. Chem. Phys. 107, 1835–1848 (1997)
https://doi.org/10.1063/1.474535
Three-dimensional infinite order sudden quantum theory for indirect photodissociation processes. Application to the photofragment yield spectrum of NOCl in the region of the transition. Fragment rotational distributions and thermal averages
J. Chem. Phys. 107, 1849–1860 (1997)
https://doi.org/10.1063/1.475124
Reactions of with and CO: Cluster structure and adsorbate binding sites
J. Chem. Phys. 107, 1861–1871 (1997)
https://doi.org/10.1063/1.474536
An ab initio molecular orbital study of the potential energy surface of the reaction
J. Chem. Phys. 107, 1872–1880 (1997)
https://doi.org/10.1063/1.474537
Effects of reactant composition and nonuniformities on temperature fronts
J. Chem. Phys. 107, 1896–1903 (1997)
https://doi.org/10.1063/1.474540
Brownian dynamics simulations of diffusion controlled reactions with finite reactivity
J. Chem. Phys. 107, 1915–1921 (1997)
https://doi.org/10.1063/1.474542
The effective mass of excess electrons in condensed xenon: Toward methods for modeling metal-dielectric interfaces
J. Chem. Phys. 107, 1922–1930 (1997)
https://doi.org/10.1063/1.474543
Point-ion versus density functional calculations of electric field gradients in ordered
J. Chem. Phys. 107, 1931–1935 (1997)
https://doi.org/10.1063/1.474544
Vibrational contributions to the molecular first and second hyperpolarizabilities of a push–pull polyene
J. Chem. Phys. 107, 1936–1940 (1997)
https://doi.org/10.1063/1.474545
Folding a 20 amino acid αβ peptide with the diffusion process-controlled Monte Carlo method
J. Chem. Phys. 107, 1941–1947 (1997)
https://doi.org/10.1063/1.474546
Liquid–liquid phase separation in supersaturated lysozyme solutions and associated precipitate formation/crystallization
J. Chem. Phys. 107, 1953–1962 (1997)
https://doi.org/10.1063/1.474547
Equilibrium structure, fluctuations, and spectroscopy of a solvated electron in methanol
J. Chem. Phys. 107, 1970–1980 (1997)
https://doi.org/10.1063/1.474549
From hydrophobic to hydrophilic behaviour: A simulation study of solvation entropy and free energy of simple solutes
J. Chem. Phys. 107, 1981–1991 (1997)
https://doi.org/10.1063/1.474550
Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model
J. Chem. Phys. 107, 2012–2019 (1997)
https://doi.org/10.1063/1.474552
Equilibrium states of rigid bodies with multiple interaction sites: Application to protein helices
J. Chem. Phys. 107, 2046–2059 (1997)
https://doi.org/10.1063/1.474555
Surface reactivity of MgO oxygen vacancies: electrostatic mechanisms in the formation of and species
J. Chem. Phys. 107, 2066–2078 (1997)
https://doi.org/10.1063/1.474557
Angle-resolved ultraviolet photoelectron spectroscopy of thin films of bis(1,2,5-thiadiazolo)--quinobis (1,3-dithiole) on the surface
Nobuo Ueno; Akinori Kitamura; Koji K. Okudaira; Takayuki Miyamae; Yoshiya Harada; Sinji Hasegawa; Hisao Ishii; Hiroo Inokuchi; Takashi Fujikawa; Takafumi Miyazaki; Kazuhiko Seki
J. Chem. Phys. 107, 2079–2088 (1997)
https://doi.org/10.1063/1.474558
Density fluctuations of assemblies of irreversibly deposited particles on solid surfaces
J. Chem. Phys. 107, 2089–2095 (1997)
https://doi.org/10.1063/1.474559
Molecular-dynamics simulation of moisture diffusion in polyethylene beyond 10 ns duration
J. Chem. Phys. 107, 2149–2159 (1997)
https://doi.org/10.1063/1.474564
Erratum: “Lattice model of a hydrogen-bonded polymer blend” [J. Chem. Phys. 105, 738 (1996)]
J. Chem. Phys. 107, 2162–2163 (1997)
https://doi.org/10.1063/1.474566
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
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.