화학공학소재연구정보센터

Journal of Chemical Physics

Journal of Chemical Physics, Vol.116, No.1 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (52 articles)

1 - 7 An adaptive, kink-based approach to path integral calculations
Hall RW
8 - 13 Quantum-classical dynamics including continuum states using quantum trajectories
Gindensperger E, Meier C, Beswick JA
14 - 24 How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface? Theory and examples
Tangney P, Scandolo S
25 - 32 B-H delta-sigma bond as dihydrogen bond acceptor: Some theoretical observations and predictions
Li JS, Zhao F, Jing FQ
33 - 41 Generalized form of the conserved quantity in constant-temperature molecular dynamics
Terada T, Kidera A
42 - 54 Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
Kluner T, Govind N, Wang YA, Carter EA
55 - 59 Constant pressure hybrid molecular dynamics-Monte Carlo simulations
Faller R, de Pablo JJ
60 - 68 A polynomial expansion of the quantum propagator, the Green's function, and the spectral density operator
Vijay A, Metiu H
69 - 78 Classical phase-space analysis of vibronically coupled systems
Dilthey S, Mehlig B, Stock G
79 - 90 Theoretical studies of the spin dynamics of quadrupolar nuclei at rotational resonance conditions
Walls JD, Lim KH, Pines A
91 - 100 Torsion-rotation analysis of OH stretch overtone-torsion combination bands in methanol
Rueda D, Boyarkin OV, Rizzo TR, Mukhopadhyay I, Perry DS
101 - 104 Multiple surface long-range interaction potentials between C (P-3(j)) and closed-shell molecules
Bettens RPA, Collins MA
105 - 111 Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces
He SG, Lin H, Burger H, Thiel W, Ding Y, Zhu QS
112 - 122 Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid
Wesolowski SS, Brinkmann NR, Valeev EF, Schaefer HF, Repasky MP, Jorgensen WL
123 - 127 Collision-induced absorption in the nu(2) fundamental band of CH4. II. Dependence on the perturber gas
Hartmann JM, Brodbeck C, Flaud PM, Tipping RH, Brown A, Ma Q, Lievin J
128 - 136 Formation of various types of metallofullerenes by laser ablation of externally doped fullerenes C60Mx (M=Sm, Pt, Ni, La, Y, and Rh)
Kong QY, Shen YF, Zhao L, Zhuang J, Qian SX, Li YF, Lin YH, Cai RF
137 - 154 On the theory of the strange and unconventional isotopic effects in ozone formation
Gao YQ, Marcus RA
155 - 161 The application of a vacuum ultraviolet Fourier transform spectrometer and synchrotron radiation source to measurements of: IV. The beta(6,0) and gamma(3,0) bands of NO
Cheung ASC, Lo DHY, Leung KWS, Yoshino K, Thorne AP, Murray JE, Ito K, Matsui T, Imajo T
162 - 171 Doppler-free two-photon absorption spectroscopy and the Zeeman effect of the A B-1(2u)<- X (1)A(1g)14(0)(1)1(0)(1) band of benzene
Misono M, Wang J, Ushino M, Okubo M, Kato H, Baba M, Nagakura S
172 - 178 Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li+ to 119(+)
Lim IS, Laerdahl JK, Schwerdtfeger P
179 - 183 Vibrational energy relaxation in liquid oxygen (revisited) and in liquid nitrogen
Everitt KF, Skinner JL, Ladanyi BM
184 - 195 Time-resolved fluorescence and absorption spectroscopies of porphyrin J-aggregates
Kano H, Kobayashi T
196 - 202 An ab initio study of water molecules in the bromide ion solvation shell
Raugei S, Klein ML
203 - 208 Chemically limited reactions on a percolation cluster
Saxton MJ
209 - 217 Determining the shear viscosity of model liquids from molecular dynamics simulations
Hess B
218 - 228 An improved model for hydrate formation in sulfuric acid-water nucleation
Noppel M, Vehkamaki H, Kulmala M
229 - 236 Molecular mechanisms of photo-induced spectral diffusion of single terrylene molecules in p terphenyl
Bordat P, Brown R
237 - 257 Vibrational relaxation in liquid chloroform following ultrafast excitation of the CH stretch fundamental
Sibert EL, Rey R
258 - 262 An interatomic pair potential for cadmium selenide
Rabani E
263 - 274 Multilevel Redfield description of the dissipative dynamics at conical intersections
Kuhl A, Domcke W
275 - 280 The mechanism of HF/H2O chemical etching of SiO2
Kang JK, Musgrave CB
281 - 294 Red and near-infrared photoluminescence from silica-based nanoscale materials: Experimental investigation and quantum-chemical modeling
Zyubin AS, Glinka YD, Mebel AM, Lin SH, Hwang LP, Chen YT
295 - 301 Nuclear magnetic resonance scattering across interfaces via the dipolar demagnetizing field
Brown SM, Sen PN, Cory DG
302 - 310 Determination of curvature corrections to the surface tension of a liquid-vapor interface through molecular dynamics simulations
van Giessen AE, Blokhuis EM
311 - 321 Deliquescence of small particles
Russell LM, Ming Y
322 - 327 Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations
Zhang CJ, Hu P
328 - 341 Nonlocality and optics of inhomogeneous systems: The role of quantum induction
Wijers CMJ, de Boeij PL
342 - 346 Layer analysis of the structure of water confined in vycor glass
Gallo P, Ricci MA, Rovere M
347 - 351 Continuum percolation in athermal mixtures of flexible and rigid macromolecules
Wang XL, Chatterjee AP
352 - 359 Fast tree search for enumeration of a lattice model of protein folding
Cejtin H, Edler J, Gottlieb A, Helling R, Li H, Philbin J, Wingreen N, Tang C
360 - 367 Liquid crystal dynamics in the isotropic phase
Gottke SD, Brace DD, Cang H, Bagchi B, Fayer MD
368 - 383 Phase diagrams classification of thermoreversibly associating systems with due regard for mesoscopic cyclization effects
Erukhimovich I, Ermoshkin AV
384 - 391 Sedimentation equilibrium of a suspension of adhesive colloidal particles in a planar slit: A density functional approach
Choudhury N, Ghosh SK
392 - 398 Electric birefringence of dilute aqueous solutions of poly(p-phenylene) polyelectrolytes
Lachenmayer K, Oppermann W
399 - 409 The dynamics of chain closure in semiflexible polymers
Dua A, Cherayil BJ
410 - 417 Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes
Wang JC, Fichthorn KA
418 - 426 One-dimensional potential barrier model of protein folding with intermediates
Jun B, Weaver DL
427 - 435 Effect of the monomer structure on the dynamics of semidilute polyalkylmethacrylate solutions: A quasielastic light and neutron scattering investigation
Magazu S, Villari V, Faraone A, Maisano G, Janssen S
436 - 446 Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts
Harmandaris VA, Doxastakis M, Mavrantzas VG, Theodorou DN
447 - 448 The Morse potential with angular momentum
Killingbeck JP, Grosjean A, Jolicard G
449 - 450 Center-of-mass distribution of a polymer near a repulsive wall
Eisenriegler E, Maassen R
451 - 452 An optical-optical double resonance study of the d3s sigma(g)((1)Pi(g)) Rydberg state of O-2 using b((1)Sigma(+)(g)) as the resonant intermediate state
Ridley T, Lawley K, Sheard H, Donovan R