3859 - 3867 |
On the simulation of the entropy of macromolecules with different flexibilities Meirovitch H |
3868 - 3879 |
Dynamical semigroup Fokker-Planck equation approach to transient absorption and fluorescence upconversion spectroscopies Shuang F, Yang C, Yan YJ |
3880 - 3882 |
Hydrogen bond radii for the hydrogen halides and van der Waals radius of hydrogen Mandal PK, Arunan E |
3883 - 3897 |
Excited-state reversible association-dissociation reaction: Renormalized kinetic theory in configuration space Kwac K, Yang M, Shin KJ |
3898 - 3904 |
A diffusion quantum Monte Carlo method based on floating spherical Gaussian orbitals and Gaussian geminals: Dipole moment of lithium hydride molecule Lu SI |
3905 - 3912 |
Diffusion-influenced reversible geminate recombination in one dimension. II. Effect of a constant field Kim H, Shin KJ, Agmon N |
3913 - 3918 |
Identifying and removing intruder states in multireference Moller-Plesset perturbation theory Choe YK, Witek HA, Finley JP, Hirao K |
3919 - 3928 |
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis Hirata S, Nooijen M, Grabowski I, Bartlett RJ |
3929 - 3939 |
Quasirandom distributed Gaussian bases for bound problems Garashchuk S, Light JC |
3940 - 3944 |
Efficient potential energy surfaces from partially filled ab initio data over arbitrarily shaped regions Hollebeek T, Ho TS, Rabitz H |
3945 - 3948 |
Construction of reproducing kernel Hilbert space potential energy surfaces for the 1A '' and 1A ' states of the reaction N(D-2)+H-2 Hollebeek T, Ho TS, Rabitz H, Harding LB |
3949 - 3957 |
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: Assessing the PW91 model Tsuzuki S, Luthi HP |
3958 - 3967 |
Emphasizing the exchange-correlation potential in functional development Menconi G, Wilson PJ, Tozer DJ |
3968 - 3976 |
Microwave spectra of the Ar-ND3 van der Waals complex and its partially protonated isotopomers van Wijngaarden J, Jager W |
3977 - 3987 |
The electronic structure of ZrCl Ram RS, Adam AG, Sha W, Tsouli A, Lievin J, Bernath PF |
3988 - 3993 |
The 583.2 GHz torsional hot-band of (D2O)(3) Keutsch FN, Karyakin EN, Saykally RJ, van der Avoird A |
3994 - 4004 |
Terahertz vibration-rotation-tunneling spectroscopy of water clusters in the translational band region of liquid water Keutsch FN, Brown MG, Petersen PB, Saykally RJ, Geleijns M, van der Avoird A |
4005 - 4015 |
Far-infrared laser vibration-rotation-tunneling spectroscopy of water clusters in the librational band region of liquid water Keutsch FN, Fellers RS, Viant MR, Saykally RJ |
4016 - 4024 |
Ab initio studies of pi-water tetramer complexes: Evolution of optimal structures, binding energies, and vibrational spectra of pi-(H2O)(n) (n=1-4) complexes Tarakeshwar P, Kim KS, Djafari S, Buchhold K, Reimann B, Barth HD, Brutschy B |
4025 - 4035 |
Extreme ultraviolet laser/time-of-flight mass spectra of Kr-2 near Kr-*(4d,5p('),6s) Mao DM, Hu XK, Shi YJ, Leech JH, Lipson RH |
4036 - 4044 |
V-3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Calaminici P, Koster AM, Carrington T, Roy PN, Russo N, Salahub DR |
4045 - 4052 |
Infrared spectroscopy and photochemistry at 266 nm of the ozone dimer trapped in an argon matrix Bahou M, Schriver-Mazzuoli L, Schriver A |
4053 - 4057 |
Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms Zitto ME, Caputo MC, Ferraro MB, Lazzeretti P |
4058 - 4073 |
Vacuum-ultraviolet absorption and fluorescence spectroscopy of CF2H2, CF2Cl2, and CF2Br2 in the range 8-22 eV Seccombe DP, Chim RYL, Tuckett RP, Jochims HW, Baumgartel H |
4074 - 4088 |
Fragmentation of the valence states of CF2Cl2+, CF2H2+, and CF2Br2+ studied by threshold photoelectron-photoion coincidence spectroscopy Seccombe DP, Tuckett RP, Fisher BO |
4089 - 4098 |
Microsolvation effect on chemical reactivity: The case of the Cl-+CH(3)BrS(N)2 reaction Raugei S, Cardini G, Schettino V |
4099 - 4106 |
Vibrational relaxation of aqueous CS2 Thomsen CL, Thogersen J, Keiding SR |
4107 - 4115 |
Structural study of supercritical water. III. Rotational dynamics Matubayasi N, Nakao N, Nakahara M |
4116 - 4123 |
Quadrupolar-driven recoupling of homonuclear dipolar interactions in the nuclear magnetic resonance of rotating solids Eden M, Frydman L |
4124 - 4130 |
Phase equilibrium in a quadrupolar hard sphere interaction site model of benzene Schroer JW, Monson PA |
4131 - 4140 |
Time resolved coherent anti-Stokes Raman scattering of I-2 isolated in matrix argon: Vibrational dynamics on the ground electronic state Karavitis M, Zadoyan R, Apkarian VA |
4141 - 4148 |
Renormalization of the indirect correlation function to extract the bridge function of simple fluids Bomont JM, Bretonnet JL |
4149 - 4159 |
Density-functional study of homogeneous bubble nucleation in the stretched Lennard-Jones fluid Shen VK, Debenedetti PG |
4160 - 4170 |
The isotope effect and orientational potentials of methane molecules in gas hydrates Gutt C, Press W, Huller A, Tse JS, Casalta H |
4171 - 4179 |
State-to-state scattering in a reactive system: H-2(v=1,J=1) from Cu(100) Watts E, Sitz GO |
4180 - 4185 |
Molecular simulation of xenon adsorption on single-walled carbon nanotubes Simonyan VV, Johnson JK, Kuznetsova A, Yates JT |
4186 - 4195 |
Studies on the behavior of mixed-metal oxides: Adsorption of CO and NO on MgO(100), NixMg1-xO(100), and CrxMg1-xO(100) Rodriguez JA, Jirsak T, Perez M, Gonzalez L, Maiti A |
4196 - 4205 |
A new determination method of absolute adsorption isotherm of supercritical gases under high pressure with a special relevance to density-functional theory study Murata K, El-Merraoui M, Kaneko K |
4206 - 4209 |
Far-ranged transient motion of "hot" oxygen atoms upon dissociation Schintke S, Messerli S, Morgenstern K, Nieminen J, Schneider WD |
4210 - 4214 |
Structure and stability of tilted-chain phases of alkanethiols on Au(111) Barrena E, Ocal C, Salmeron M |
4215 - 4220 |
Dynamic displacement of N-2 from Ru(0001) by incident D and H atoms Diekhoner L, Mortensen H, Akerlund C, Baurichter A, Luntz AC |
4221 - 4225 |
(10x2) strained reconstruction induced by oxygen adsorption on the Rh(110) surface Vesselli E, Africh C, Baraldi A, Comelli G, Esch F, Rosei R |
4226 - 4234 |
Quantum study of the adsorption of small molecules on ice: The infrared frequency of the surface hydroxyl group and the vibrational Stark effect Manca C, Allouche A |
4235 - 4242 |
Deterministic folding: The role of entropic forces and steric specificities da Silva RA, da Silva MAA, Caliri A |
4243 - 4252 |
Electronic structure of pristine and sodium doped poly(p-pyridine) Greczynski G, Johansson N, Logdlund M, Pettersson LAA, Salaneck WR, Horsburgh LE, Monkman AP, dos Santos DA, Bredas JL |
4253 - 4266 |
Predicting free energy landscapes for complexes of double-stranded chain molecules Zhang WB, Chen SJ |
4267 - 4276 |
Wetting transitions in symmetrical polymer blends Engels SM, Leermakers FAM |
4277 - 4284 |
Ionic distribution around simple B-DNA models. III. The effect of ionic charge Abascal JLF, Montoro JCG |
4285 - 4288 |
On the non-Gaussianity of chain motion in unentangled polymer melts Smith GD, Paul W, Monkenbusch M, Richter D |
4289 - 4295 |
Polymeric contributions to entropic surface forces McCoy JD, Teixeira MA, Curro JG |
4296 - 4311 |
Accurate effective pair potentials for polymer solutions Bolhuis PG, Louis AA, Hansen JP, Meijer EJ |
4312 - 4322 |
Living poly(alpha-methylstyrene) near the polymerization line: VIII. Mass density, viscosity, and surface tension in tetrahydrofuran Pendyala K, Gu XY, Andrews KP, Gruner K, Jacobs DT, Greer SC |
4323 - 4330 |
Density functional theory for pair correlation functions in polymeric liquids Yethiraj A, Fynewever H, Shew CY |
4331 - 4332 |
The dispersion of the polarizability of C-60: A confirmation of recent experimental results through theoretical calculations Ruud K, Jonsson D, Taylor PR |
4333 - 4334 |
Temperature in the classical microcanonical ensemble Rickayzen G, Powles JG |
4335 - 4342 |
Geometric phase effects in the H+D-2 -> HD+D reaction (vol 112, pg 5679, 2000) Kendrick BK |