화학공학소재연구정보센터

Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.9 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (56 articles)

3859 - 3867 On the simulation of the entropy of macromolecules with different flexibilities
Meirovitch H
3868 - 3879 Dynamical semigroup Fokker-Planck equation approach to transient absorption and fluorescence upconversion spectroscopies
Shuang F, Yang C, Yan YJ
3880 - 3882 Hydrogen bond radii for the hydrogen halides and van der Waals radius of hydrogen
Mandal PK, Arunan E
3883 - 3897 Excited-state reversible association-dissociation reaction: Renormalized kinetic theory in configuration space
Kwac K, Yang M, Shin KJ
3898 - 3904 A diffusion quantum Monte Carlo method based on floating spherical Gaussian orbitals and Gaussian geminals: Dipole moment of lithium hydride molecule
Lu SI
3905 - 3912 Diffusion-influenced reversible geminate recombination in one dimension. II. Effect of a constant field
Kim H, Shin KJ, Agmon N
3913 - 3918 Identifying and removing intruder states in multireference Moller-Plesset perturbation theory
Choe YK, Witek HA, Finley JP, Hirao K
3919 - 3928 Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
Hirata S, Nooijen M, Grabowski I, Bartlett RJ
3929 - 3939 Quasirandom distributed Gaussian bases for bound problems
Garashchuk S, Light JC
3940 - 3944 Efficient potential energy surfaces from partially filled ab initio data over arbitrarily shaped regions
Hollebeek T, Ho TS, Rabitz H
3945 - 3948 Construction of reproducing kernel Hilbert space potential energy surfaces for the 1A '' and 1A ' states of the reaction N(D-2)+H-2
Hollebeek T, Ho TS, Rabitz H, Harding LB
3949 - 3957 Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model
Tsuzuki S, Luthi HP
3958 - 3967 Emphasizing the exchange-correlation potential in functional development
Menconi G, Wilson PJ, Tozer DJ
3968 - 3976 Microwave spectra of the Ar-ND3 van der Waals complex and its partially protonated isotopomers
van Wijngaarden J, Jager W
3977 - 3987 The electronic structure of ZrCl
Ram RS, Adam AG, Sha W, Tsouli A, Lievin J, Bernath PF
3988 - 3993 The 583.2 GHz torsional hot-band of (D2O)(3)
Keutsch FN, Karyakin EN, Saykally RJ, van der Avoird A
3994 - 4004 Terahertz vibration-rotation-tunneling spectroscopy of water clusters in the translational band region of liquid water
Keutsch FN, Brown MG, Petersen PB, Saykally RJ, Geleijns M, van der Avoird A
4005 - 4015 Far-infrared laser vibration-rotation-tunneling spectroscopy of water clusters in the librational band region of liquid water
Keutsch FN, Fellers RS, Viant MR, Saykally RJ
4016 - 4024 Ab initio studies of pi-water tetramer complexes: Evolution of optimal structures, binding energies, and vibrational spectra of pi-(H2O)(n) (n=1-4) complexes
Tarakeshwar P, Kim KS, Djafari S, Buchhold K, Reimann B, Barth HD, Brutschy B
4025 - 4035 Extreme ultraviolet laser/time-of-flight mass spectra of Kr-2 near Kr-*(4d,5p('),6s)
Mao DM, Hu XK, Shi YJ, Leech JH, Lipson RH
4036 - 4044 V-3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum
Calaminici P, Koster AM, Carrington T, Roy PN, Russo N, Salahub DR
4045 - 4052 Infrared spectroscopy and photochemistry at 266 nm of the ozone dimer trapped in an argon matrix
Bahou M, Schriver-Mazzuoli L, Schriver A
4053 - 4057 Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms
Zitto ME, Caputo MC, Ferraro MB, Lazzeretti P
4058 - 4073 Vacuum-ultraviolet absorption and fluorescence spectroscopy of CF2H2, CF2Cl2, and CF2Br2 in the range 8-22 eV
Seccombe DP, Chim RYL, Tuckett RP, Jochims HW, Baumgartel H
4074 - 4088 Fragmentation of the valence states of CF2Cl2+, CF2H2+, and CF2Br2+ studied by threshold photoelectron-photoion coincidence spectroscopy
Seccombe DP, Tuckett RP, Fisher BO
4089 - 4098 Microsolvation effect on chemical reactivity: The case of the Cl-+CH(3)BrS(N)2 reaction
Raugei S, Cardini G, Schettino V
4099 - 4106 Vibrational relaxation of aqueous CS2
Thomsen CL, Thogersen J, Keiding SR
4107 - 4115 Structural study of supercritical water. III. Rotational dynamics
Matubayasi N, Nakao N, Nakahara M
4116 - 4123 Quadrupolar-driven recoupling of homonuclear dipolar interactions in the nuclear magnetic resonance of rotating solids
Eden M, Frydman L
4124 - 4130 Phase equilibrium in a quadrupolar hard sphere interaction site model of benzene
Schroer JW, Monson PA
4131 - 4140 Time resolved coherent anti-Stokes Raman scattering of I-2 isolated in matrix argon: Vibrational dynamics on the ground electronic state
Karavitis M, Zadoyan R, Apkarian VA
4141 - 4148 Renormalization of the indirect correlation function to extract the bridge function of simple fluids
Bomont JM, Bretonnet JL
4149 - 4159 Density-functional study of homogeneous bubble nucleation in the stretched Lennard-Jones fluid
Shen VK, Debenedetti PG
4160 - 4170 The isotope effect and orientational potentials of methane molecules in gas hydrates
Gutt C, Press W, Huller A, Tse JS, Casalta H
4171 - 4179 State-to-state scattering in a reactive system: H-2(v=1,J=1) from Cu(100)
Watts E, Sitz GO
4180 - 4185 Molecular simulation of xenon adsorption on single-walled carbon nanotubes
Simonyan VV, Johnson JK, Kuznetsova A, Yates JT
4186 - 4195 Studies on the behavior of mixed-metal oxides: Adsorption of CO and NO on MgO(100), NixMg1-xO(100), and CrxMg1-xO(100)
Rodriguez JA, Jirsak T, Perez M, Gonzalez L, Maiti A
4196 - 4205 A new determination method of absolute adsorption isotherm of supercritical gases under high pressure with a special relevance to density-functional theory study
Murata K, El-Merraoui M, Kaneko K
4206 - 4209 Far-ranged transient motion of "hot" oxygen atoms upon dissociation
Schintke S, Messerli S, Morgenstern K, Nieminen J, Schneider WD
4210 - 4214 Structure and stability of tilted-chain phases of alkanethiols on Au(111)
Barrena E, Ocal C, Salmeron M
4215 - 4220 Dynamic displacement of N-2 from Ru(0001) by incident D and H atoms
Diekhoner L, Mortensen H, Akerlund C, Baurichter A, Luntz AC
4221 - 4225 (10x2) strained reconstruction induced by oxygen adsorption on the Rh(110) surface
Vesselli E, Africh C, Baraldi A, Comelli G, Esch F, Rosei R
4226 - 4234 Quantum study of the adsorption of small molecules on ice: The infrared frequency of the surface hydroxyl group and the vibrational Stark effect
Manca C, Allouche A
4235 - 4242 Deterministic folding: The role of entropic forces and steric specificities
da Silva RA, da Silva MAA, Caliri A
4243 - 4252 Electronic structure of pristine and sodium doped poly(p-pyridine)
Greczynski G, Johansson N, Logdlund M, Pettersson LAA, Salaneck WR, Horsburgh LE, Monkman AP, dos Santos DA, Bredas JL
4253 - 4266 Predicting free energy landscapes for complexes of double-stranded chain molecules
Zhang WB, Chen SJ
4267 - 4276 Wetting transitions in symmetrical polymer blends
Engels SM, Leermakers FAM
4277 - 4284 Ionic distribution around simple B-DNA models. III. The effect of ionic charge
Abascal JLF, Montoro JCG
4285 - 4288 On the non-Gaussianity of chain motion in unentangled polymer melts
Smith GD, Paul W, Monkenbusch M, Richter D
4289 - 4295 Polymeric contributions to entropic surface forces
McCoy JD, Teixeira MA, Curro JG
4296 - 4311 Accurate effective pair potentials for polymer solutions
Bolhuis PG, Louis AA, Hansen JP, Meijer EJ
4312 - 4322 Living poly(alpha-methylstyrene) near the polymerization line: VIII. Mass density, viscosity, and surface tension in tetrahydrofuran
Pendyala K, Gu XY, Andrews KP, Gruner K, Jacobs DT, Greer SC
4323 - 4330 Density functional theory for pair correlation functions in polymeric liquids
Yethiraj A, Fynewever H, Shew CY
4331 - 4332 The dispersion of the polarizability of C-60: A confirmation of recent experimental results through theoretical calculations
Ruud K, Jonsson D, Taylor PR
4333 - 4334 Temperature in the classical microcanonical ensemble
Rickayzen G, Powles JG
4335 - 4342 Geometric phase effects in the H+D-2 -> HD+D reaction (vol 112, pg 5679, 2000)
Kendrick BK