화학공학소재연구정보센터

Journal of Chemical Physics

Journal of Chemical Physics, Vol.112, No.1 Entire volume, number list
ISSN: 0021-9606 (Print) 

In this Issue (59 articles)

1 - 4 The analytic gradient for the equation-of-motion coupled-cluster energy with a reduced molecular orbital space: An application for the first excited state of formaldehyde
Baeck KK
5 - 8 Core correlation effects in weak interactions involving transition metal atoms
Urban M, Sadlej AJ
9 - 23 Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency
Amadei A, Chillemi G, Ceruso MA, Grottesi A, Di Nola A
24 - 30 A combined reaction class approach with integrated molecular orbital plus molecular orbital (IMOMO) methodology: A practical tool for kinetic modeling
Truong TN, Maity DK, Truong TTT
31 - 39 On the application of canonical perturbation theory to floppy molecules
Sugny D, Joyeux M
40 - 46 The stability of nonequilibrium molecular dynamics simulations of elongational flows
Todd BD, Daivis PJ
47 - 55 Forward-backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems
Wang HB, Thoss M, Miller WH
56 - 68 Energy gradients and effective density differences in electron propagator theory
Ortiz JV
69 - 76 Quantum Monte Carlo study of the H- impurity in small helium clusters
Casalegno M, Mella M, Morosi G, Bressanini D
77 - 93 Saddle-node bifurcations in the spectrum of HOCl
Weiss J, Hauschildt J, Grebenshchikov SY, Duren R, Schinke R, Koput J, Stamatiadis S, Farantos SC
94 - 100 Laser driven ground state photodissociation of HCo(CO)(4): An ab initio quantum molecular dynamics approach
Orel AE, Zhao Y, Kuhn O
101 - 105 Charge transfer to solvent (CTTS) energies of small X-(H2O)(n=1-4) (X=F, Cl, Br, I) clusters: Ab initio study
Majumdar D, Kim J, Kim KS
106 - 111 Mapping of wave packets in direct fragmentation via pump-probe frequency integrated fluorescence spectroscopy
Engel V, Henriksen NE
112 - 121 Perturbation theory of three-body exchange nonadditivity and application to helium trimer
Lotrich VF, Szalewicz K
122 - 129 Charge transfer and chemical reaction dynamics in hyperthermal O++NO collisions
Levandier DJ, Chiu YH, Dressler RA
130 - 136 Combined iterative diagonalization and statistical sampling in accurate reaction rate calculations: Rotational effects in O+HCl -> OH+Cl
Matzkies F, Manthe U
137 - 148 Autoionization-detected infrared spectroscopy of intramolecular hydrogen bonds in aromatic cations. II. Unconventional intramolecular hydrogen bonds
Fujimaki E, Fujii A, Ebata T, Mikami N
149 - 157 Ab initio calculations of [CoY6-nXn](2+) complexes
Rulisek L, Havlas Z
158 - 166 Collisional effects on spectral line shape from the Doppler to the collisional regime: A rigorous test of a unified model
Chaussard F, Michaut X, Saint-Loup R, Berger H, Joubert P, Lance B, Bonamy J, Robert D
167 - 175 Toluene internal-rotation: Measurement and simulation of the high-resolution S-1-S-0 fluorescence excitation spectrum at 0.5 K
East ALL, Liu H, Lim EC, Jensen P, Dechene I, Zgierski MZ, Siebrand W, Bunker PR
176 - 188 Behaviors of an excess proton in solute-containing water clusters: A case study of H+(CH3OH)(H2O)(1-6)
Wu CC, Jiang JC, Boo DW, Lin SH, Lee YT, Chang HC
189 - 202 Bound and quasibound states of the Na center dot center dot center dot FH van der Waals molecule
Spirko V, Piecuch P, Bludsky O
203 - 211 Effects of reagent rotation and the accuracy of the centrifugal sudden approximation in the H-2+CN reaction
Zhang DH, Lee SY
212 - 219 Molecular parameters for C-12 and C-13-methanol isotopomers with O-16, 17, and 18
Duan YB, McCoy AB, Wang L, Takagi K
220 - 229 Global ab initio potential energy surfaces for the ClH2 reactive system
Bian WS, Werner HJ
230 - 237 Ab initio study of (NH3)(2): Accurate structure and energetics
Lee JS, Park SY
238 - 247 Quantum dynamics of the O(P-3)+CH4 -> OH+CH3 reaction: An application of the rotating bond umbrella model and spectral transform subspace iteration
Yu HG, Nyman G
248 - 259 Experimental and theoretical anharmonicity for benzene using density functional theory
Miani A, Cane E, Palmieri P, Trombetti A, Handy NC
260 - 267 Ab initio configuration interaction study of the predissociation of the (4s), (4p sigma) (1,3)Pi, and (4p pi) (3)Sigma(+) Rydberg states of HCl and DCl
Li Y, Bludsky O, Hirsch G, Buenker RJ
268 - 274 Small-angle neutron scattering from heavy water in the vicinity of the critical point
Bonetti M, Romet-Lemonne G, Calmettes P, Bellissent-Funel MC
275 - 281 Vibrational energy relaxation of polyatomic solutes in simple liquids and supercritical fluids
Egorov SA, Skinner JL
282 - 286 Test of a simple and flexible molecule model for alpha-, beta-, and gamma-S-8 crystals
Pastorino C, Gamba Z
287 - 293 Instantaneous normal mode theory of more complicated correlation functions: Third- and fifth-order optical response
Keyes T, Fourkas JT
294 - 300 A small-system ensemble Monte Carlo simulation of supersaturated vapor: Evaluation of barrier to nucleation
Oh KJ, Zeng XC
301 - 310 Photoelectron circular dichroism of the randomly oriented chiral molecules glyceraldehyde and lactic acid
Powis I
311 - 322 Structure and phase behavior of a model clay dispersion: A molecular-dynamics investigation
Kutter S, Hansen JP, Sprik M, Boek E
323 - 334 Adsorption of xenon and CH4 mixtures in zeolite NaA. Xe-129 NMR and grand canonical Monte Carlo simulations
Jameson CJ, Jameson AK, Kostikin P, Baello BI
335 - 343 Electron-hole pair excitation in molecule-surface collisions
Billing GD
344 - 348 Polyenes vs polyynes: Efficient pi-frame for nonlinear optical pathways
Lee JY, Suh SB, Kim KS
349 - 355 Pattern formation in a thin random copolymer film: Evolution of an intermediate morphology
Masson JL, Green PF
356 - 365 Kinetics study on the hydrogen atom-induced abstraction and associative desorption of deuterium adatoms from the Si(100) surface at 573 K
Shimokawa S, Namiki A, Ando T, Sato Y, Lee J
366 - 372 Fermi resonance coupling in a surface adsorbate: The C-H stretch in methoxy adsorbed on Cu(100) calculations and experiments
Asmundsson R, Uvdal P
373 - 382 Crystal field analysis and Monte Carlo simulation of lattice disordering for Cm3+ in YPO4 and LuPO4
Liu GK, Zhorin VV, Li ST, Beitz JV
383 - 385 Enhanced photoluminescence in a novel photobleached dithienylbenzo[c]thiophene oligomer derivative
Tan SD, Bhowmik AK, Thakur M, Lakshmikantham MV, Cava MP
386 - 395 Mobility of oxygen atoms generated from photolysis of O-3 isolated in argon matrices
Ning XJ, Zhang LN, Chen MH, Qin QZ
396 - 407 Direct dissociative chemisorption of alkanes on Pt(111): Influence of molecular complexity
Weaver JF, Krzyzowski MA, Madix RJ
408 - 415 Gated escaping of ligand out of protein
Sheu SY, Yang DY
416 - 420 Electronic structure of polyglycine as a function of proton position
Howard IA, Springborg M
421 - 427 The anomalous diffusion of polymers in random media
Dua A, Cherayil BJ
428 - 436 Monte carlo investigations of dense copolymer systems II, properties of ABA triblocks
Zifferer G, Neubauer B, Olaj OF
437 - 441 Integral equation theory for polyelectrolyte solutions containing counterions and coions
Harnau L, Reineker P
442 - 449 Static inhomogeneities and dynamics of swollen and reactor-batch polymer gels
Shibayama M, Shirotani Y, Shiwa Y
450 - 464 Monte Carlo simulations of diblock copolymer thin films confined between two homogeneous surfaces
Wang Q, Yan QL, Nealey PF, de Pablo JJ
465 - 470 Liquid crystal phase transitions in clusters of spherocylinders
Casey A, Harrowell P
471 - 477 The gel that memorizes phases
Annaka M, Tokita M, Tanaka T, Tanaka S, Nakahira T
478 - 486 Solubilities of small molecules in polyethylene evaluated by a test-particle-insertion method
Fukuda M
487 - 491 Boundary conditions, solitons, and spin configuration in interchain coupled organic ferromagnetic polymers
Wang WZ, Yao KL, Lin HQ
492 - 500 Supercooling and transient phase induced nucleation in n-alkane solutions
Sirota EB
501 - 501 Cross section and asymmetry parameter calculation for sulfur 1s photoionization of SF6 (vol 111, pg 5344, 1999)
Natalense APP, Lucchese RR