Journal of Chemical Physics

Journal of Chemical Physics, Vol.114, No.5 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (67 articles)

1949 - 1951	Crystal lattice of the cadmium alkanoate monolayer at the air/water interface investigated by polarization modulation infrared spectroscopy Ren YZ, Iimura K, Kato T
1952 - 1955	An exact second-order expression for the density functional theory correlation potential for molecules Ivanov S, Bartlett RJ
1956 - 1957	Disclination renormalization of the disjoining pressure between walls bounding a nematic liquid crystal Braun FN
1958 - 1961	Atom scattering from atomic surfactants: Collisions of argon with a dilute Bi : Ga solution Morgan JA, Nathanson GM
1962 - 1965	Ultrafast time-resolved photoluminescence from novel metal-dendrimer nanocomposites Varnavski O, Ispasoiu RG, Balogh L, Tomalia D, Goodson T
1966 - 1969	Mirrorless optical bistability of an ultrathin glassy film built up of oriented J-aggregates: Effects of two-exciton states and exciton-exciton annihilation Glaeske H, Malyshev VA, Feller KH
1970 - 1973	Enhanced electric polarizability in metal C-60 compounds: Formation of a sodium droplet on C-60 Dugourd P, Antoine R, Rayane D, Compagnon I, Broyer M
1974 - 1980	Performance of CCSDT for first row AB/AB(-) diatomics: Dissociation energies and electron affinities Sordo JA
1981 - 1988	Development of an efficient linear response approach to the Hilbert space multi-reference coupled-cluster theory Shamasundar KR, Pal S
1989 - 2000	Electron-impact vibrational excitation of polyatomic gases: Exploratory calculations Cascella M, Curik R, Gianturco FA, Sanna N
2001 - 2012	Quantum-classical Liouville description of multidimensional nonadiabatic molecular dynamics Santer M, Manthe U, Stock G
2013 - 2021	Improved trial wave functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments Barnett RN, Sun ZW, Lester WA
2022 - 2026	New approach to the design of density functionals Perez-Jimenez AJ, Moscardo F, Sancho-Garcia JC, Abia LP, San-Fabian E, Perez-Jorda JM
2027 - 2035	Molecular dynamics analog of the reverse Monte Carlo method Toth G, Baranyai A
2036 - 2046	Efficiently computing bound-state spectra: A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalization methods Beck MH, Meyer HD
2047 - 2061	Irreducible Brillouin conditions and contracted Schrodinger equations for n-electron systems. I. The equations satisfied by the density cumulants Mukherjee D, Kutzelnigg W
2062 - 2066	Semiempirical models for image electrostatics. I. Bare external charge Rassolov VA, Ratner MA, Pople JA
2067 - 2078	The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions Dupuis M, Marquez A
2079 - 2089	A strategy for analysis of (molecular) equilibrium simulations: Configuration space density estimation, clustering, and visualization Hamprecht FA, Peter C, Daura X, Thiel W, van Gunsteren WF
2090 - 2098	Langevin stabilization of molecular dynamics Izaguirre JA, Catarello DP, Wozniak JM, Skeel RD
2099 - 2105	The Jacobi-Wilson method: A new approach to the description of polyatomic molecules Leforestier C, Viel A, Gatti F, Munoz C, Iung C
2106 - 2122	Ab initio adiabatic dynamics involving excited states combined with Wigner distribution approach to ultrafast spectroscopy illustrated on alkali halide clusters Hartmann M, Pittner J, Bonacic-Koutecky V
2123 - 2136	Ab initio nonadiabatic dynamics involving conical intersection combined with Wigner distribution approach to ultrafast spectroscopy illustrated on Na3F2 cluster Hartmann M, Pittner J, Bonacic-Koutecky V
2137 - 2143	Observation of the FeNC molecule by laser fluorescence excitation spectroscopy Lie J, Dagdigian PJ
2144 - 2148	Electronic structure of the NaN2 and NaC2H2 collision complexes: Experiment and theory Goldstein R, Grosser J, Hoffmann O, Schumann V, Wossner D, Jungen M, Lehner M
2149 - 2153	The reaction N-2(+)+N-2 -> N-3(+)+N from thermal to 25 eV Tosi P, Lu WY, Bassi D, Tarroni R
2154 - 2165	The reactions CHnD4-n+OH -> P and CH4+OD -> CH3+HOD as a test of current direct dynamics computational methods to determine variational transition-state rate constants. I. Masgrau L, Gonzalez-Lafont A, Lluch JM
2166 - 2172	A mass spectrometry study of n-octane: Electron impact ionization and ion-molecule reactions Jiao CQ, DeJoseph CA, Garscadden A
2173 - 2181	Gas-phase nuclear magnetic relaxation in Xe-129 revisited Moudrakovski IL, Breeze SR, Simard B, Ratcliffe CI, Ripmeester JA, Seideman T, Tse JS, Santyr G
2182 - 2191	The lowest triplet state (3)A ' of H-3(+): Global potential energy surface and vibrational calculations Sanz C, Roncero O, Tablero C, Aguado A, Paniagua M
2192 - 2196	A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl Li YM, Francisco JS
2197 - 2207	Dynamical quenching of laser-induced dissociations of diatomic molecules in intense infrared fields: Effects of molecular rotations and misalignments Abou-Rachid H, Nguyen-Dang TT, Atabek O
2208 - 2212	Electronic spectra of the chains HC2nH (n=8-13) in the gas phase Pino T, Ding HB, Guthe F, Maier JP
2213 - 2218	The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment Barbatti M, Jalbert G, Nascimento MAC
2219 - 2227	An ab initio study of some noble gas monohalides Hoffman GJ, Colletto M
2228 - 2236	The structure of Ni-46, Ni-47, and Ni-48 Parks EK, Kerns KP, Riley SJ
2237 - 2250	Internal dynamics in azetidine: A microwave and ab initio study Lopez JC, Blanco S, Lesarri A, Alonso JL
2251 - 2258	Addition-insertion-elimination reactions of O(P-3) with halogenated iodoalkanes producing HF(v) and HCl(v) Marcy TP, Reid JP, Qian CXW, Leone SR
2259 - 2267	Microscopic relaxation in supercritical and liquid neon Cunsolo A, Pratesi G, Verbeni R, Colognesi D, Masciovecchio C, Monaco G, Ruocco G, Sette F
2268 - 2275	Solid-solid transitions induced by repulsive interactions Hemmer PC, Velasco E, Mederos L, Navascues G, Stell G
2276 - 2283	Simulations of ice and liquid water over a range of temperatures using the fluctuating charge model Rick SW
2284 - 2292	Exact numerical derivatives of the pair-correlation function of simple liquids using the tangent linear method Charpentier I, Jakse N
2293 - 2303	Irreversible bimolecular reactions of Langevin particles Bicout DJ, Berezhkovskii AM, Szabo A
2304 - 2311	Numerical test of the Percus-Yevick approximation for continuum media of adhesive sphere model at percolation threshold Lee SB
2312 - 2331	Polarization selectivity in fifth-order electronically nonresonant Raman scattering from CS2 Kaufman LJ, Blank DA, Fleming GR
2332 - 2339	Structure and molecular ordering extracted from residual dipolar couplings: A molecular dynamics simulation study Stevensson B, Komolkin AV, Sandstrom D, Maliniak A
2340 - 2344	Instantaneous normal modes analysis of amorphous and supercooled silica Bembenek SD, Laird BB
2345 - 2354	Adsorption and thermal behavior of CO and NO on Pd{110} and Pd{320} Hirsimaki M, Valden M
2355 - 2361	Effect of the basicity of the support on the properties of deposited metal atoms Lopez N
2362 - 2368	Spectroscopic determination of the melting energy of a gold nanorod Link S, El-Sayed MA
2369 - 2376	Ultrafast relaxation dynamics of neutral soliton pairs in a quasi-one-dimensional halogen-bridged mixed-valence platinum complex [Pt(en)(2)][Pt(en)(2)Br-2](ClO4)(4) Sugita A, Yamashita M, Kobayashi T
2377 - 2381	Electric field induced instabilities at liquid/liquid interfaces Lin ZQ, Kerle T, Baker SM, Hoagland DA, Schaffer E, Steiner U, Russell TP
2382 - 2386	Ethanol separation from ethanol-water solution by ultrasonic atomization and its proposed mechanism based on parametric decay instability of capillary wave Sato M, Matsuura K, Fujii T
2387 - 2394	Interface profiles in a dimerizing system Peery TB, Evans GT
2395 - 2400	Ab initio studies of phonons in CaTiO3 Parlinski K, Kawazoe Y, Waseda Y
2401 - 2418	Thermodynamic implications of confinement for a waterlike fluid Truskett TM, Debenedetti PG, Torquato S
2419 - 2429	Simulations of energy funneling and time- and frequency-gated fluorescence in dendrimers Kirkwood JC, Scheurer C, Chernyak V, Mukamel S
2430 - 2441	Stretch dynamics of flexible dendritic polymers in solution Biswas P, Kant R, Blumen A
2442 - 2451	Effective interaction between reverse micelles: A study from the potential of mean force at infinite dilution Bouaskarne M, Amokrane S, Regnaut C
2452 - 2465	Phase behavior of block copolymer melts with arbitrary architecture Morozov AN, Fraaije JGEM
2466 - 2476	Orientations and phase transitions in liquid crystals consisting of short linear polymer chains Brostow W, Walasek J
2477 - 2483	Phase behavior of a simple model for membrane proteins Noro MG, Frenkel D
2484 - 2488	Prediction of the melting point of n-alkanes using the molecular dynamics method Tsuchiya Y, Hasegawa H, Iwatsubo T
2489 - 2502	Conformation-dependent environments in folding proteins Fernandez A
2503 - 2510	Statistical analysis of native contact formation in the folding of designed model proteins Tiana G, Broglia RA
2511 - 2512	Sum rules for generalized electron-pair moments Koga T
2513 - 2514	Comment on "Surplus function variational quantum Monte Carlo approach: Excited state processing Marmorino MG