| 11679 - 11681 |
The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
Fast PL, Sanchez ML, Corchado JC, Truhlar DG |
| 11682 - 11684 |
Landau level of gaseous nitric oxide studied by two-color multiphoton ionization spectroscopy
Takazawa K, Abe H |
| 11685 - 11687 |
On the ground electronic state of MoO+: Upgrade density functional theory calculations
Broclawik E, Piskorz W, Adamska K |
| 11688 - 11699 |
The K-rotational labeling problem for eigenvectors from internal rotor calculations: Application to energy levels of acetaldehyde below the barrier
Ortigoso J, Kleiner I, Hougen JT |
| 11700 - 11707 |
Quantum Monte Carlo study of the dipole moment of CO
Schautz F, Flad HJ |
| 11708 - 11716 |
Perturbatively selected CI as an optimal source for externally corrected CCSD
Peris G, Planelles J, Malrieu JP, Paldus J |
| 11717 - 11719 |
Critical conditions for stable dipole-bound dianions
Sarasola C, Fowler JE, Ugalde JM |
| 11720 - 11733 |
Calculation of frequency-dependent first hyperpolarizabilities using the second-order Moller-Plesset perturbation theory
Kobayashi T, Sasagane K, Aiga F, Yamaguchi K |
| 11734 - 11741 |
An ab initio potential energy surface for Ne-CO
McBane GC, Cybulski SM |
| 11742 - 11748 |
State to state Ne-CO rotationally inelastic scattering
Antonova S, Lin A, Tsakotellis AP, McBane GC |
| 11749 - 11755 |
Uniform semiclassical calculation of the direct part of the photodissociation cross section of water
Hupper B, Eckhardt B |
| 11756 - 11767 |
Vibration-rotation emission spectra and combined isotopomer analyses for the coinage metal hydrides: CuH & CuD, AgH & AgD, and AuH & AuD
Seto JY, Morbi Z, Charron F, Lee SK, Bernath PF, Le Roy RJ |
| 11768 - 11778 |
Quantum molecular dynamics calculations and experimental Raman spectra confirm the proposed structure of the odd-numbered dimeric fullerene C-119
Lebedkin S, Rietschel H, Adams GB, Page JB, Hull WE, Hennrich FH, Eisler HJ, Kappes MM, Kratschmer W |
| 11779 - 11788 |
Orientation of pyrimidine in the gas phase using a strong electric field: Spectroscopy and relaxation dynamics
Franks KJ, Li HZ, Kong W |
| 11789 - 11797 |
The photodissociation dynamics of CFBr excited into the (A)over-tilde((1)A '') state
Knepp PT, Kable SH |
| 11798 - 11805 |
Photofragmentation spectroscopy of Al+(C2H4)
Chen J, Wong TH, Kleiber PD, Yang KH |
| 11806 - 11813 |
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide center dot center dot center dot X (X=F-, Cl-, Br-, Li+, Na+) complexes
Daza MC, Dobado JA, Molina JM, Salvador P, Duran M, Villaveces JL |
| 11814 - 11822 |
Ab initio and molecular-dynamics studies on rare gas hydrides: Potential-energy curves, isotropic hyperfine properties, and matrix cage trapping of atomic hydrogen
Kiljunen T, Eloranta J, Kunttu H |
| 11823 - 11829 |
Chlorine atom formation dynamics in the dissociation of CH3CF2Cl(HCFC-142b) after UV laser photoexcitation
Brownsword RA, Schmiechen P, Volpp HR, Upadhyaya HP, Jung YJ, Jung KH |
| 11830 - 11834 |
Radiative lifetime measurement of the a (3)Sigma(+) metastable state of NO+ using a new type of electrostatic ion trap
Wester R, Bhushan KG, Altstein N, Zajfman D, Heber O, Rappaport ML |
| 11835 - 11840 |
Quartet and sextet states of CS-
Hochlaf M, Chambaud G, Rosmus P, Andersen T, Werner HJ |
| 11841 - 11849 |
Vibrational levels and statistical analysis of the X((1)Sigma(+)(g)) ground state of CS2
Brasen G, Demtroder W |
| 11850 - 11855 |
Photodissociation dynamics of acetylacetone: The OH product state distribution
Yoon MC, Choi YS, Kim SK |
| 11856 - 11864 |
Scratching the surface of the water dication
Van Huis TJ, Wesolowski SS, Yamaguchi Y, Schaefer HF |
| 11865 - 11875 |
The rotational spectrum of chloryl chloride, ClClO2, in its ground vibrational state
Muller HSP, Cohen EA, Christen D |
| 11876 - 11883 |
Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil
Desfrancois C, Abdoul-Carime H, Carles S, Periquet V, Schermann JP, Smith DMA, Adamowicz L |
| 11884 - 11889 |
Theoretical studies of CH4(H2O)(20), (H2O)(21), (H2O)(20), and fused dodecahedral and tetrakaidecahedral structures: How do natural gas hydrates form?
Khan A |
| 11890 - 11905 |
Theory of laser cooling of polyatomic molecules in an electronically excited state
Wadi H, Pollak E |
| 11906 - 11910 |
Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O-MeOH, H2O-Me2O, H2O-H2CO, MeOH-MeOH, and HCOOH-HCOOH complexes
Tsuzuki S, Uchimaru T, Matsumura K, Mikami M, Tanabe K |
| 11911 - 11917 |
Infrared spectrum and ab initio calculations of the CH3CNH+-H-2 ionic complex
Dopfer O, Roth D, Olkhov RV, Maier JP |
| 11918 - 11927 |
Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface
Karkach SP, Osherov VI |
| 11928 - 11935 |
The breaking of the backward-forward symmetry in the angular distribution of m(j)-selected photofragments
Pe'er A, Shapiro M, Balint-Kurti GG |
| 11936 - 11949 |
The Fe-57 nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional
Schreckenbach G |
| 11950 - 11957 |
Trihydrogen cation solvated by rare gas atoms: Rg(n)H(3)(+)
Beyer M, Savchenko EV, Niedner-Schatteburg G, Bondybey VE |
| 11958 - 11970 |
Ab initio calculations for the anharmonic vibrational resonance dynamics in the overtone spectra of the coupled OH and CH chromophores in CD2H-OH
Quack M, Willeke M |
| 11971 - 11981 |
The barrier to linearity of water
Tarczay G, Csaszar AG, Klopper W, Szalay V, Allen WD, Schaefer HF |
| 11982 - 11986 |
Raman study of the trans-gauche conformational equilibrium of 1,2-dichloroethane in water: Experimental evidence for the hydrophobic effect
Kato M, Abe I, Taniguchi Y |
| 11987 - 11998 |
An ab initio analysis of medium perturbation on molecular polarizabilities
Morita A, Kato S |
| 11999 - 12010 |
Tracing coexistence lines in multicomponent fluid mixtures by molecular simulation
Escobedo FA |
| 12011 - 12022 |
The spectral density in simple organic glass formers: Comparison of dielectric and spin-lattice relaxation
Blochowicz T, Kudlik A, Benkhof S, Senker J, Rossler E, Hinze G |
| 12023 - 12032 |
The equation of state of supercritical HF, HCl, and reactive supercritical mixtures containing the elements H, C, F, and Cl
Fried LE, Howard WM |
| 12033 - 12043 |
Influence of the chemical environment on the electronic structure and spectroscopic properties of Er3+ doped Cs3Lu2Cl9, Cs3Lu2Br9, and Cs3Y2I9
Luthi SR, Gudel HU, Hehlen MP |
| 12044 - 12058 |
Manifestation of anisotropic reactivity and molecular interactions in chemical reaction kinetics
Shushin AI |
| 12059 - 12069 |
A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory
Wetmore SD, Boyd RJ, Eriksson LA, Laaksonen A |
| 12070 - 12081 |
Femtosecond pump-probe study of molecular vibronic structures and dynamics of a cyanine dye in solution
Yang TS, Chang MS, Chang R, Hayashi M, Lin SH, Vohringer P, Dietz W, Scherer NF |
| 12082 - 12088 |
NO monomer and (NO)(x) polymeric chain chemisorption on Pt{110}: Structure and energetics
Ge Q, Brown WA, Sharma RK, King DA |
| 12089 - 12096 |
Adsorption of water on NaCl(001). I. Intermolecular potentials and low temperature structures
Engkvist O, Stone AJ |
| 12097 - 12107 |
A molecular-dynamics simulation study of water on NaCl(100) using a polarizable water model
Stockelmann E, Hentschke R |
| 12108 - 12115 |
Infrared spectroelectrochemical investigations on the doping of soluble poly(isothianaphthene methine) (PIM)
Neugebauer H, Kvarnstrom C, Brabec C, Sariciftci NS, Kiebooms R, Wudl F, Luzzati S |
| 12116 - 12121 |
Studies on electronic structures of semiconductors by atomic force microscopy
Shimizu M, Watanabe H, Anazawa K, Miyahara T, Manabe C |
| 12122 - 12124 |
Fractal behavior of galvanic current of dual electrode type of atmospheric corrosion monitor
Saitou M, Oshikawa W, Itomura S, Tsuzikawa S |
| 12125 - 12130 |
Optical spectra and thermal Schottky levels in dysprosium sesquisulfide
Gruber JB, Zandi B, Justice B, Westrum EF |
| 12131 - 12141 |
Modeling analysis of molecular chiral effect detected by Maxwell-displacement-current measurements
Zhao W, Wu CX, Iwamoto M, Zhong-can OY |
| 12142 - 12150 |
Wet-chemical synthesis of doped nanoparticles: Blue-colored colloids of n-doped SnO2 : Sb
Nutz T, zum Felde U, Haase M |
| 12151 - 12160 |
A new method for simulating the late stages of island coarsening in thin film growth: The role of island diffusion and evaporation
Mattsson TR, Mills G, Metiu H |
| 12161 - 12172 |
Structures and coalescence behavior of size-selected silicon nanoclusters studied by surface-plasmon-polariton enhanced Raman spectroscopy
Honea EC, Ogura A, Peale DR, Felix C, Murray CA, Raghavachari K, Sprenger WO, Jarrold MF, Brown WL |
| 12173 - 12182 |
Comparison of structural properties of different polymer network types as obtained by computer simulation
Lay S, Sommer JU, Blumen A |
| 12183 - 12192 |
Monte Carlo simulations of smectic phase transitions in flexible-rigid-flexible molecules
Casey A, Harrowell P |
| 12193 - 12201 |
A Monte Carlo simulation of polymer polymer interface in the presence of block copolymer. I. Effects of the chain length of block copolymer and interaction energy
Kim SH, Jo WH |
| 12202 - 12210 |
Polymers simulated with an improved "rebound selection"
Alexandrowicz Z |
| 12211 - 12217 |
Polymer chain dynamics in dilute solution under Couette flow: Behavior of poly(alpha-methylstyrene) in good solvent
Tsunashima Y |
| 12218 - 12225 |
Molecular theory of thermomechanical coupling in cholesteric liquid crystals
Sarman S |
| 12226 - 12232 |
Lattice vibrations and thermodynamic stability of polymerized C-60 deduced from heat capacities
Inaba A, Matsuo T, Fransson A, Sundqvist B |
| 12233 - 12239 |
Localized and extended electronic eigenstates in proteins: A tight-binding approach
Koslowski T |
| 12240 - 12249 |
Statistics of an ideal polymer in a multistable potential: Exact solutions and instanton approximation
Mondescu RP, Muthukumar M |
| 12250 - 12255 |
Rigid diffusion paths in droplet growth
ten Bosch A |
| 12256 - 12262 |
Monte Carlo study of the phase structure of compact polymer chains
Irback A, Sandelin E |
| 12263 - 12264 |
Rate constants of spherical dispersions: From diffusion-limited data to nondiffusion limited results
Lu SY |
| 12265 - 12266 |
Ensemble dependence of confined hard-rod fluids
Kim SC |
