Journal of Chemical Physics

Journal of Chemical Physics, Vol.120, No.13 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (57 articles)

5859 - 5862	Vibrational energy levels of ozone up to dissociation revisited Lee HS, Light JC
5863 - 5866	Rotationally selected product pair correlation in F+CD4 -> DF(nu('))+CD3(nu=0,N) Zhou JG, Shiu WC, Lin JJ, Liu KP
5867 - 5870	Changes in the structure of water deduced from the pressure dependence of the Raman OH frequency Kawamoto T, Ochiai S, Kagi H
5871 - 5874	Molecular orientation via a dynamically induced pulse-train: Wave packet dynamics of NaI in a static electric field Marquetand P, Materny A, Henriksen NE, Engel V
5875 - 5881	Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin-orbit effects Peralta JE, Scuseria GE
5882 - 5889	Second-order Moller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems Salvador P, Mayer I
5890 - 5902	Performance of the general-model-space state-universal coupled-cluster method Li XZ, Paldus J
5903 - 5915	First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems Giannozzi P, De Angelis F, Car R
5916 - 5931	Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: Algorithm and benchmark calculations Blinov N, Song XG, Roy PN
5932 - 5937	Double excitations within time-dependent density functional theory linear response Maitra NT, Zhang F, Cave RJ, Burke K
5938 - 5945	Quality of contracted Gaussian-type function basis sets Tatewaki H, Koga T, Shimazaki T, Yamamoto S
5946 - 5961	Calculating potentials of mean force from steered molecular dynamics simulations Park S, Schulten K
5962 - 5967	Spectral difference Lanczos method for efficient time propagation in quantum control theory Farnum JD, Mazziotti DA
5968 - 5986	A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications Chattopadhyay S, Pahari D, Mukherjee D, Mahapatra US
5987 - 5992	Phase dilemma in density matrix functional theory Pernal K, Cioslowski J
5993 - 5999	An ab initio study of tunneling splittings in the water dimer Watanabe Y, Taketsugufoot T, Wales DJ
6000 - 6004	The investigation of spin-orbit effect for the F(P-2) plus HD reaction Zhang Y, Xie TX, Han KL, Zhang JZH
6005 - 6009	Double photoionization of C-60 and C-70 in the valence region Kou J, Mori T, Kumar SVK, Haruyama Y, Kubozono Y, Mitsuke K
6010 - 6018	Near threshold photoionization of the ground and first excited states of C-2 Toffoli D, Lucchese RR
6019 - 6027	Theoretical studies on dynamics and thermochemistry of the reactions CF3CHCl2+Cl -> CF3CCl2+HCl and CF3CHFCl+Cl -> CF3CFCl+HCl Li B, Liu JY, Li ZS, Wu JY, Sun CC
6028 - 6034	Ultraviolet spectroscopy of pyrene in a supersonic jet and in liquid helium droplets Rouille G, Krasnokutski S, Huisken F, Henning T, Sukhorukov O, Staicu A
6035 - 6040	Theoretical study of Ng-NiN2 (Ng=Ar,Ne,He) Ono Y, Taketsugu T
6041 - 6050	Quantum study of the N+N-2 exchange reaction: State-to-state reaction probabilities, initial state selected probabilities, Feshbach resonances, and product distributions Wang DY, Huo WM, Dateo CE, Schwenke DW, Stallcop JR
6051 - 6055	Non-Born-Oppenheimer study of positronic molecular systems: e(+)LiH Bubin S, Adamowicz L
6056 - 6063	Theoretical investigation of ground and excited states of the methylene amidogene radical (H2CN) Eisfeld W
6064 - 6071	Barrier-free intermolecular proton transfer induced by excess electron attachment to the complex of alanine with uracil Dabkowska I, Rak J, Gutowski M, Nilles JM, Stokes ST, Bowen KH
6072 - 6084	Time-dependent wave packet study on trans-cis isomerization of HONO Richter F, Rosmus P, Gatti F, Meyer HD
6085 - 6093	A reoptimization of the five-site water potential (TIP5P) for use with Ewald sums Rick SW
6094 - 6099	Domain catalyzed chemical reactions: A molecular dynamics simulation of isomerization kinetics Toxvaerd S
6100 - 6110	Acetone hydration in supercritical water: C-13-NMR spectroscopy and Monte Carlo simulation Takebayashi Y, Yoda S, Sugeta T, Otake K, Sako T, Nakahara M
6111 - 6116	Influence of diffusion on the kinetics of excited-state association-dissociation reactions: Comparison of theory and simulation Popov AV, Agmon N, Gopich IV, Szabo A
6117 - 6123	Non-Newtonian behavior in simple fluids Delhommelle J, Petravic J, Evans DJ
6124 - 6127	Ab initio molecular dynamics simulations of local structure of supercooled Ni Jakse N, Pasturel A
6128 - 6134	Liquid stability in a model for ortho-terphenyl La Nave E, Mossa S, Sciortino F, Tartaglia P
6135 - 6141	Disentangling density and temperature effects in the viscous slowing down of glassforming liquids Tarjus G, Kivelson D, Mossa S, Alba-Simionesco C
6142 - 6151	First principles calculations of electronic structures and metal mobility of NaxSi46 and NaxSi34 clathrates Conesa JC, Tablero C, Wahnon P
6152 - 6162	Radiative decay of nonstationary system Banerjee S, Gangopadhyay G
6163 - 6172	A theoretical model of the photoabsorption spectra of carbon buckyonions Ruiz A, Breton J, Llorente JMG
6173 - 6179	Triple point of Lennard-Jones fluid in slit nanopore: Solidification of critical condensate Kanda H, Miyahara M, Higashitani K
6180 - 6190	Dopant distribution in a Tm3+-Yb3+ codoped silica based glass ceramic: An infrared-laser induced upconversion study Lahoz F, Martin IR, Mendez-Ramos J, Nunez P
6191 - 6196	A rotational study of laser ablated thiourea Lesarri A, Mata S, Blanco S, Lopez JC, Alonso JL
6197 - 6206	Small-angle neutron scattering study of structural changes in temperature sensitive microgel colloids Stieger M, Richtering W, Pedersen JS, Lindner P
6207 - 6213	Water's polyamorphic transitions and amorphization of ice under pressure Johari GP, Andersson O
6214 - 6221	Surface/interface electronic structure in C-60 anchored aminothiolate self-assembled monolayer: An approach to molecular electronics Patnaik A, Setoyama H, Ueno N
6222 - 6228	Theoretical study of the H-2 reaction with a Pt-4 (111) cluster Cruz A, Bertin V, Poulain E, Benitez JI, Castillo S
6229 - 6237	The role of polymer spacers in specific adhesion Moreira AG, Marques CM
6238 - 6245	Electric field effects on photoinduced electron transfer processes of methylene-linked compounds of pyrene and N,N-dimethylaniline in a polymer film Tsushima M, Ohta N
6246 - 6256	Influence of sequence correlations on the adsorption of random heteropolymers onto homogeneous planar surfaces Polotsky A, Schmid F, Degenhard A
6257 - 6267	Size and persistence length of molecular bottle-brushes by Monte Carlo simulations Elli S, Ganazzoli F, Timoshenko EG, Kuznetsov YA, Connolly R
6268 - 6273	Transport coefficients of aqueous dodecyltrimethylammonium bromide solutions: Comparison between experiments, analytical calculations and numerical simulations Jardat M, Durand-Vidal S, Da Mota N, Turq P
6274 - 6287	Thermodynamic stability and kinetic foldability of a lattice protein model Li J, Wang J, Zhang J, Wang W
6288 - 6298	Mixtures of lattice polymers with structured monomers Buta D, Freed KF
6299 - 6305	Emergence of multiple tori structures in a single polyelectrolyte chain Sakaue T
6306 - 6311	Simulation of polymer-polymer interdiffusion using the dynamic lattice liquid model Polanowski P, Pakula T
6312 - 6313	Electron attachment to C2Cl4 and Trojan horse ionization Chen ECM, Chen ES
6314 - 6314	Comment on "The nucleation behavior of supercooled water vapor in helium" [J. Chem. Phys. 117, 5647 (2002)] Labetski DG, Holten V, van Dongen MEH
6315 - 6315	Shear-induced migration in flowing polymer solutions: Simulation of long-chain DNA in microchannels (vol 120, pg 2513, 2004) Jendrejack RM, Schwartz DC, de Pablo JJ, Graham MD