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