Journal of Chemical Physics

Journal of Chemical Physics, Vol.121, No.24 Entire volume, number list

ISSN: 0021-9606 (Print)

In this Issue (74 articles)

12135 - 12138	Solvation states of HCl in mixed ether : acid crystals: A computational study Buch V, Mohamed F, Krack M, Sadlej J, Devlin JP, Parrinello M
12139 - 12142	Energy controlled insertion of polar molecules in dense fluids De Fabritiis G, Delgado-Buscalioni R, Coveney PV
12143 - 12145	Vibrational relaxation of the H2O bending mode in liquid water Larsen OFA, Woutersen S
12146 - 12150	Convergence of triples energy in CCSD(T) and CC3 calculations with correlation-consistent basis sets Laschuk EF, Livotto PR
12151 - 12157	Exchange-correlation potentials for high-electron-density ions in the Be isoelectronic series Morrison RC, Bartolotti LJ
12158 - 12168	Vibrational molecular quantum computing: Basis set independence and theoretical realization of the Deutsch-Jozsa algorithm Tesch CM, de Vivie-Riedle R
12169 - 12178	The numerical stability of leaping methods for stochastic simulation of chemically reacting systems Cao Y, Petzold LR, Rathinam M, Gillespie DT
12179 - 12190	A study of the adiabatic connection for two-electron systems Katriel J, Roy S, Springborg M
12191 - 12196	Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential Wang F, Ziegler T
12197 - 12207	Combined coupled-cluster and many-body perturbation theories Hirata S, Fan PD, Auer AA, Nooijen M, Piecuch P
12208 - 12216	Wavepacket propagation using time-sliced semiclassical initial value methods Wallace BB, Reimers JR
12217 - 12232	One-electron versus electron-electron interaction contributions to the spin-spin coupling mechanism in nuclear magnetic resonance spectroscopy: Analysis of basic electronic effects Grafenstein J, Cremer D
12233 - 12246	Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application Schmitz M, Tavan P
12247 - 12258	Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution Schmitz M, Tavan P
12259 - 12264	Homogeneous nucleation rates of 1-pentanol Iland K, Wedekind J, Wolk J, Wagner PE, Strey R
12265 - 12275	Structural and electronic properties of TaSin (n=1-13) clusters: A relativistic density functional investigation Guo P, Ren ZY, Wang F, Bian J, Han JG, Wang GH
12276 - 12281	Infrared spectrum of the I--D-2 anion complex Wild DA, Bieske EJ
12282 - 12292	The effects of isotope substitution and nuclear spin modifications on the spectra of complexes of tetracene with hydrogen molecules in ultracold 0.37 KHe droplets Lindinger A, Toennies JP, Vilesov AF
12293 - 12302	Gas-phase diatomic trications of Se-2(3+), Te-2(3+), and LaF3+ Franzreb K, Hrusak J, Alikhani ME, Lorincik J, Sobers RC, Williams P
12303 - 12307	The permanent electric dipole moments of iron monoxide, FeO Steimle TC, Gengler J, Hodges PJ
12308 - 12314	Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He-N2O Song XG, Xu YJ, Roy PN, Jager W
12315 - 12322	Lowest-energy structures of (C-60)(n)X (X=Li+,Na+,K+,Cl-) and (C-60)(n)YCl (Y=Li,Na,K) clusters for n <= 13 Hernandez-Rojas J, Breton J, Llorente JMG, Wales DJ
12323 - 12333	Simulation of x-ray absorption near edge spectra of electronically excited ruthenium tris-2,2'-bipyridine Campbell L, Mukamel S
12334 - 12344	Towards benchmark second-order correlation energies for large atoms: Zn2+ revisited Flores JR, Slupski R, Jankowski K, Malinowski P
12345 - 12352	Infrared spectrum and predissociation dynamics of H2O+-Ar Dopfer O, Engel V
12353 - 12360	Two-photon dissociation of the NO dimer in the region 7.1-8.2 eV: Excited states and photodissociation pathways Dribinski V, Potter AB, Fedorov I, Reisler H
12361 - 12370	An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X (2)Pi electronic state of CCCH Mladenovic M, Peric M, Engels B
12371 - 12378	Isomers of OCS2: IR absorption spectra of OSCS and O(CS2) in solid ar Lo WJ, Chen HF, Chou PH, Lee YP
12379 - 12385	Vibronic spectroscopy of unsaturated transition metal complexes: CrC2H, CrCH3, and NiCH3 Brugh DJ, DaBell RS, Morse MD
12386 - 12395	Intramolecular energy transfer between oriented chromophores: High-resolution infrared spectroscopy of HCl trimer Farnik M, Nesbitt DJ
12396 - 12401	Interpolated potential energy surfaces and dynamics for atom exchange between H and H-3(+), and D and H-3(+) Moyano GE, Pearson D, Collins MA
12402 - 12410	Molecular interpretation of water structuring and destructuring effects: Hydration of alkanediols Deshmukh MM, Sastry NV, Gadre SR
12411 - 12420	The permanent electric dipole moments of WN and ReN and nuclear quadrupole interaction in ReN Steimle TC, Virgo WL
12421 - 12427	Interplanar torsion in the S-1 <- S0 electronic spectrum of jet cooled 1-phenylimidazole Robertson EG, Thompson CD, Morrison RJS
12428 - 12430	Power law behavior in chemical reactions Claycomb JR, Nawarathna D, Vajrala V, Miller JH
12431 - 12446	Dynamics of water probed with vibrational echo correlation spectroscopy Asbury JB, Steinel T, Kwak K, Corcelli SA, Lawrence CP, Skinner JL, Fayer MD
12447 - 12456	An application of coupled reference interaction site model/molecular dynamics to the conformational analysis of the alanine dipeptide Freedman H, Truong TN
12457 - 12464	Quasi-elastic neutron scattering study of dimethyl-sulfoxide-water mixtures: Probing molecular mobility in a nonideal solution Bordallo HN, Herwig KW, Luther BM, Levinger NE
12465 - 12471	Orientational motion of nitroxides in molecular glasses: Dependence on the chemical structure, on the molecular size of the probe, and on the type of the matrix Kirilina EP, Grigoriev IA, Dzuba SA
12472 - 12480	Investigation of structure of liquid 2,2,2 trifluoroethanol: Neutron diffraction, molecular dynamics, and ab initio quantum chemical study Bako I, Radnai T, Funel MCB
12481 - 12489	Taxonomy of nucleation and growth processes in isotropic systems Bahadur R, McClurg RB
12490 - 12498	Role of nearest-neighbor drops in the kinetics of homogeneous nucleation in a supersaturated vapor Grinin AP, Zhuvikina IA, Kuni FM, Reiss H
12499 - 12510	Nucleation rates for the condensation of monovalent metals Bahadur R, McClurg RB
12511 - 12522	Phases, periphases, and interphases equilibrium by molecular modeling. I. Mass equilibrium by the semianalytical stochastic perturbations method and application to a solution between (120) gypsum faces Pedesseau L, Jouanna P
12523 - 12531	A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal Xiao HM, Ju XH, Xu LN, Fang GY
12532 - 12542	Bubble nucleation in micellar solution: A density functional study Apte PA, Kusaka I
12543 - 12547	Computational study of hydrogen binding by metal-organic framework-5 Sagara T, Klassen J, Ganz E
12548 - 12558	A search for a strong physisorption site for H-2 in Li-doped porous carbons Maresca O, Pellenq RJM, Marinelli F, Conard J
12559 - 12571	Monte Carlo versus molecular dynamics simulations in heterogeneous systems: An application to the n-pentane liquid-vapor interface Goujon F, Malfreyt P, Simon JM, Boutin A, Rousseau B, Fuchs AH
12572 - 12576	Two-dimensional hydration shells of alkali metal ions at a hydrophobic surface Meng S, Chakarov DV, Kasemo B, Gao SW
12577 - 12582	Pure surface plasmon resonance enhancement of the first hyperpolarizability of gold core-silver shell nanoparticles Abid JP, Nappa J, Girault HH, Brevet PF
12583 - 12588	Water structure in nanopores of agarose gel by Raman spectroscopy Ratajska-Gadomska B, Gadomski W
12589 - 12594	Mid-infrared second-order susceptibility of alpha-quartz and its application to visible-infrared surface sum-frequency spectroscopy Hore DK, Hamamoto MY, Richmond GL
12595 - 12599	Blue luminescence of Au nanoclusters embedded in silica matrix Dhara S, Chandra S, Magudapathy P, Kalavathi S, Panigrahi BK, Nair KGM, Sastry VS, Hsu CW, Wu CT, Chen KH, Chen LC
12600 - 12605	Single electron emission from the closed-tips of single-walled carbon nanotubes Zhou G, Duan WH, Gu BL
12606 - 12612	Narrow plasmonic/photonic extinction and scattering line shapes for one and two dimensional silver nanoparticle arrays Zou SL, Schatz GC
12613 - 12617	The electronic states of polyfluorene copolymers with alternating donor-acceptor units Jespersen KG, Beenken WJD, Zaushitsyn Y, Yartsev A, Andersson M, Pullerits T, Sundstrom V
12618 - 12625	First-principles study of the rotational transitions of H-2 physisorbed over benzene Hamel S, Cote M
12626 - 12631	Surfactant free fabrication of polymeric nanoparticles by combined liquid-liquid phase separation and solvent/nonsolvent mixing technology Xiong JY, Liu XY, Sawant PD, Chen SB, Chung TS, Pramoda KP
12632 - 12639	Polymer nanodroplets forming liquid bridges in chemically structured slit pores: A computer simulation Yaneva J, Milchev A, Binder K
12640 - 12649	The optimized Rouse-Zimm theory of excluded volume effects on chain dynamics Kim JH, Lee S
12650 - 12654	Highly entangled polymer primitive chain network simulations based on dynamic tube dilation Yaoita T, Isaki T, Masubuchi Y, Watanabe H, Ianniruberto G, Greco F, Marrucci G
12655 - 12665	Measurement of density distributions for colloidal beta-FeOOH rods in suspensions exhibiting phase separation: The role of long-range forces in smectic ordering Maeda H, Maeda Y
12666 - 12670	Absence of charge inversion on rodlike polyelectrolytes with excess divalent counterions Wen Q, Tang JX
12671 - 12675	Protein phase diagrams: The physics behind their elliptic shape Lesch H, Hecht C, Friedrich J
12676 - 12689	Impact of cholesterol on voids in phospholipid membranes Falck E, Patra M, Karttunen M, Hyvonen MT, Vattulainen I
12690 - 12695	Memory effect in the chain-collapse process in a dilute polymer solution Maki Y, Sasaki N, Nakata M
12696 - 12707	Path-integral Monte Carlo simulations for electronic dynamics on molecular chains. I. Sequential hopping and super exchange Muhlbacher L, Ankerhold J, Escher C
12708 - 12720	Analysis of the conformational dependence of mass-metric tensor determinants in serial polymers with constraints Patriciu A, Chirikjian GS, Pappu RV
12721 - 12731	Concentration fluctuations in polymer gel investigated by neutron scattering: Static inhomogeneity in swollen gel Koizumi S, Monkenbusch M, Richter D, Schwahn D, Farago B
12732 - 12739	Coupled ion and network dynamics in polymer electrolytes: Monte Carlo study of a lattice model Durr O, Dieterich W, Nitzan A
12740 - 12759	An accurate density functional theory for the vapor-liquid interface of associating chain molecules based on the statistical associating fluid theory for potentials of variable range Gloor GJ, Jackson G, Blas FJ, del Rio EM, de Miguel E
12760 - 12771	Foldamer simulations: Novel computational methods and applications to poly-phenylacetylene oligomers Elmer SP, Pande VS
12772 - 12773	Time-dependent density functional methods for excited state properties (vol 117, pg 7433, 2002) Furche F, Ahlrichs R