Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.2 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (71 articles)

625 - 627	Evidence for a bound HeH2 halo molecule by diffraction from a transmission grating Kalinin A, Kornilov O, Rusin LY, Toennies JP
628 - 631	Exploring molecular complexity: Conical intersections and NH3 photodissociation Yarkony DR
632 - 635	Tetrasulfur, S-4: Rotational spectrum, interchange tunneling, and geometrical structure McCarthy MC, Thorwirth S, Gottlieb CA, Thaddeus P
636 - 643	Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo Brualla L, Sakkos K, Boronat J, Casulleras J
644 - 654	Cumulative isomerization probability studied by various transition state wave packet methods including the MCTDH algorithm. Benchmark: HCN -> CNH isomerization Lasorne B, Gatti F, Baloitcha E, Meyer HD, Desouter-Lecomte M
655 - 660	Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations Gritsenko O, Baerends EJ
661 - 671	Dissipative quantum dynamics with the surrogate Hamiltonian approach. A comparison between spin and harmonic baths Gelman D, Koch CP, Kosloff R
672 - 680	Classical spin and quantum-mechanical descriptions of geometric spin frustration Dai DD, Whangbo MH
681 - 690	Efficient and reliable numerical integration of exchange-correlation energies and potentials Koster AM, Flores-Moreno R, Reveles JU
691 - 696	Potential energy surface discontinuities in local correlation methods Russ NJ, Crawford TD
697 - 706	Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions Liu HY, Lu ZY, Cisneros GA, Yang WT
707 - 721	Quantum-classical dynamics of scattering processes in adiabatic and diabatic representations Puzari P, Sarkar B, Adhikari S
722 - 725	Non-Hermitian quantum mechanics: Wave packet propagation on autoionizing potential energy surfaces Moiseyev N, Scheit S, Cederbaum LS
726 - 736	A multidimensional discrete variable representation basis obtained by simultaneous diagonalization Dawes R, Carrington T
737 - 750	Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations Schutz M, Werner HJ, Lindh R, Manby FR
751 - 760	Density functional theory study of H and H-2 interacting with NiAl(110) Riviere P, Busnengo HF, Martin F
761 - 768	A simple model for NMR relaxation in the presence of internal motions with dynamical coupling Abergel D, Bodenhausen G
769 - 772	Selective infrared photodissociation of protonated para-fluorophenol isomers: Substitution effects in oxonium and fluoronium ions Solca N, Dopfer O
773 - 777	Free energy perturbation study of water dimer dissociation kinetics Ming Y, Lai GL, Tong CH, Wood RH, Doren DJ
778 - 782	On the interconversion pathway of HBO <-> BOH Peng Q, Wang YB, Suo B, Shi QZ, Wen ZY
783 - 791	Nonadiabatic alignment of asymmetric top molecules: Rotational revivals Poulsen MD, Peronne E, Stapelfeldt H, Bisgaard CZ, Viftrup SS, Hamilton E, Seideman T
792 - 799	Autoionization and neutral dissociation of superexcited HI studied by two-dimensional photoelectron spectroscopy Hikosaka Y, Mitsuke K
800 - 812	Some symmetry-induced isotope effects in the kinetics of recombination reactions Pack RT, Walker RB
813 - 818	Observation of a reactive resonance in the integral cross section of a six-atom reaction: F+CHD3 Zhou JG, Lin JJ, Liu KP
819 - 822	The role of dimers in evaporation of small argon clusters Napari I, Vehkamaki H
823 - 828	Quantum dynamics of vibrationally activated OH-CO reactant complexes He Y, Goldfield EM, Gray SK
829 - 834	The permanent electric dipole moments of calcium monohydride, CaH Steimle TC, Chen JH, Gengler J
835 - 840	A combined experimental and computational investigation of the microscopic external heavy atom effect in van der Waals clusters Doyle RJ, Da Campo R, Taylor PR, Mackenzie SR
841 - 846	p-benzoquinone-benzene clusters as potential nanomechanical devices: A theoretical study Manojkumar TK, Choi HS, Hong BH, Tarakeshwar P, Kim KS
847 - 855	Taming the rugged landscape: Production, reordering, and stabilization of selected cluster inherent structures in the X13-nYn system Sabo D, Doll JD, Freeman DL
856 - 867	Phase changes in selected Lennard-Jones X13-nYn clusters Sabo D, Predescu C, Doll JD, Freeman DL
868 - 876	Exact solution of the excited-state geminate A()+B reversible arrow C-+D reaction with two different lifetimes and quenching Park S, Shin KJ, Agmon N
877 - 885	Fifth-order contributions to ultrafast spectrally resolved vibrational echoes: Heme-CO proteins Finkelstein IJ, McClain BL, Fayer MD
886 - 889	Enhancement of the recollision rate in diffusion-influenced reactions in an inhomogeneous medium Bujan-Nunez MC, Lopez-Quintela MA
890 - 894	Subcritical wave instability in reaction-diffusion systems Vanag VK, Epstein IR
895 - 901	Application of Lagrangian theorem-based density-functional approximation free of adjustable parameters to nonhard-sphere fluid Zhou SQ
902 - 913	Coherent low-frequency motions of hydrogen bonded acetic acid dimers in the liquid phase Heyne K, Huse N, Dreyer J, Nibbering ETJ, Elsaesser T, Mukamel S
914 - 924	Monte Carlo simulations of critical cluster sizes and nucleation rates of water Merikanto J, Vehkamaki H, Zapadinsky E
925 - 934	"Cooperativity blockage" in the mixed alkali effect as revealed by molecular-dynamics simulations of alkali metasilicate glass Habasaki J, Ngai KL, Hiwatari Y
935 - 941	Dispersion relations for the convective instability of an acidity front in Hele-Shaw cells Vasquez DA, De Wit A
942 - 945	Viscosities of liquid CdTe near melting point from ab initio molecular-dynamics calculations Ko E, Alemany MMG, Chelikowsky JR
946 - 959	Chiral exciton wave functions in cylindrical J aggregates Didraga C, Knoester J
960 - 969	Noncatalytic kinetic study on site-selective H/D exchange reaction of phenol in sub- and supercritical water Kubo M, Takizawa T, Wakai C, Matubayasi N, Nakahara M
970 - 972	Tail molecule dependence of thiolate adsorption on Au(111) surface. Theoretical study Higai S, Nara J, Ohno T
973 - 986	Discrete solution of the electrokinetic equations Capuani F, Pagonabarraga I, Frenkel D
987 - 990	A Ti-V-based bcc phase alloy for use as metal hydride electrode with high discharge capacity Yu XB, Wu Z, Xia BJ, Xu NX
991 - 995	Optical emission from C-60-molecule-coupled Si nanocrystallites Wu XL, Liao MX, Deng SS, Siu GG
996 - 1004	The structure of calcium-ammonia solutions by neutron diffraction Wasse JC, Howard CA, Thompson H, Skipper NT, Delaplane RG, Wannberg A
1005 - 1013	The katoite hydrogarnet Si-free Ca3Al2([OH](4))(3): A periodic Hartree-Fock and B3-LYP study Pascale F, Ugliengo P, Civalleri B, Orlando R, D'Arco P, Dovesi R
1014 - 1019	A density-functional study for the liquid-vapor coexistence curve of nitrogen fluid Sumi T, Shirahama H, Sekino H
1020 - 1028	Potential energy surface for an electron transfer reaction mediated by a metal adlayer Mishra AK, Schmickler W
1029 - 1037	Optical anisotropy of nanotube suspensions Hobbie EK
1038 - 1049	Theory of bulk, surface and interface phase transition kinetics in thin films Backus EHG, Bonn M
1050 - 1057	Monte Carlo simulations of antibody adsorption and orientation on charged surfaces Zhou J, Tsao HK, Sheng YJ, Jiang SY
1058 - 1065	Electromechanical actuation of composite material from carbon nanotubes and ionomeric polymer Levitsky IA, Kanelos P, Euler WB
1066 - 1073	Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments Dominguez-Ariza D, Hartnig C, Sousa C, Illas F
1074 - 1079	Charge transfer efficiency in hybrid bulk heterojunction composites Kucur E, Riegler J, Urban G, Nann T
1080 - 1090	Folding of the GB1 hairpin peptide from discrete path sampling Evans DA, Wales DJ
1091 - 1096	Internal structure of dendrimers in the melt under shear: A molecular dynamics study Bosko JT, Todd BD, Sadus RJ
1097 - 1104	Simple growth models of rigid multifilament biopolymers Stukalin EB, Kolomeisky AB
1105 - 1113	Nucleation in binary polymer blends: Effects of foreign mesoscopic spherical particles Wang JF, Wang ZG, Yang YL
1114 - 1120	Improved theoretical description of protein folding kinetics from rotations in the phase space of relevant order parameters Baumketner A, Shea JE, Hiwatari Y
1121 - 1128	The influence of polytypic structures on the M-011 -> M-101 solid-solid phase transition of n-C36H74: An application of the oblique infrared transmission method Kubota H, Kaneko F, Kawaguchi T, Kawasaki M
1129 - 1132	Chain elongation suppression of cyclic block copolymers in lamellar microphase-separated bulk Matsushita Y, Iwata H, Asari T, Uchida T, ten Brinke G, Takano A
1133 - 1140	Conformation studies on sol-gel transition in triblock copolymer solutions Li YQ, Sun ZY, Shi TF, An LJ
1141 - 1147	Percolation-to-droplets transition during spinodal decomposition in polymer blends, morphology analysis Demyanchuk I, Wieczorek SA, Holyst R
1148 - 1154	Preferential hydration and the exclusion of cosolvents from protein surfaces Shimizu S, Smith DJ
1155 - 1164	Distribution functions for filaments under tension Kessler DA, Rabin Y
1165 - 1166	Tracing the phase diagram of the four-site water potential (TIP4P) Sanz E, Vega C, Abascal JLF, MacDowell LG
1167 - 1167	Comment on "The incomplete beta function law for parallel tempering sampling of classical canonical systems" [J. Chem. Phys. 120, 4119 (2004)] Kofke DA
1168 - 1168	Phase coexistence in polydisperse liquid mixtures: Beyond the van der Waals approximation (vol 119, pg 7335, 2003) Kalyuzhnyi YV, Kahl G