1 - 7 |
An adaptive, kink-based approach to path integral calculations Hall RW |
8 - 13 |
Quantum-classical dynamics including continuum states using quantum trajectories Gindensperger E, Meier C, Beswick JA |
14 - 24 |
How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface? Theory and examples Tangney P, Scandolo S |
25 - 32 |
B-H delta-sigma bond as dihydrogen bond acceptor: Some theoretical observations and predictions Li JS, Zhao F, Jing FQ |
33 - 41 |
Generalized form of the conserved quantity in constant-temperature molecular dynamics Terada T, Kidera A |
42 - 54 |
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states Kluner T, Govind N, Wang YA, Carter EA |
55 - 59 |
Constant pressure hybrid molecular dynamics-Monte Carlo simulations Faller R, de Pablo JJ |
60 - 68 |
A polynomial expansion of the quantum propagator, the Green's function, and the spectral density operator Vijay A, Metiu H |
69 - 78 |
Classical phase-space analysis of vibronically coupled systems Dilthey S, Mehlig B, Stock G |
79 - 90 |
Theoretical studies of the spin dynamics of quadrupolar nuclei at rotational resonance conditions Walls JD, Lim KH, Pines A |
91 - 100 |
Torsion-rotation analysis of OH stretch overtone-torsion combination bands in methanol Rueda D, Boyarkin OV, Rizzo TR, Mukhopadhyay I, Perry DS |
101 - 104 |
Multiple surface long-range interaction potentials between C (P-3(j)) and closed-shell molecules Bettens RPA, Collins MA |
105 - 111 |
Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces He SG, Lin H, Burger H, Thiel W, Ding Y, Zhu QS |
112 - 122 |
Three- versus four-coordinate phosphorus in the gas phase and in solution: Treacherous relative energies for phosphine oxide and phosphinous acid Wesolowski SS, Brinkmann NR, Valeev EF, Schaefer HF, Repasky MP, Jorgensen WL |
123 - 127 |
Collision-induced absorption in the nu(2) fundamental band of CH4. II. Dependence on the perturber gas Hartmann JM, Brodbeck C, Flaud PM, Tipping RH, Brown A, Ma Q, Lievin J |
128 - 136 |
Formation of various types of metallofullerenes by laser ablation of externally doped fullerenes C60Mx (M=Sm, Pt, Ni, La, Y, and Rh) Kong QY, Shen YF, Zhao L, Zhuang J, Qian SX, Li YF, Lin YH, Cai RF |
137 - 154 |
On the theory of the strange and unconventional isotopic effects in ozone formation Gao YQ, Marcus RA |
155 - 161 |
The application of a vacuum ultraviolet Fourier transform spectrometer and synchrotron radiation source to measurements of: IV. The beta(6,0) and gamma(3,0) bands of NO Cheung ASC, Lo DHY, Leung KWS, Yoshino K, Thorne AP, Murray JE, Ito K, Matsui T, Imajo T |
162 - 171 |
Doppler-free two-photon absorption spectroscopy and the Zeeman effect of the A B-1(2u)<- X (1)A(1g)14(0)(1)1(0)(1) band of benzene Misono M, Wang J, Ushino M, Okubo M, Kato H, Baba M, Nagakura S |
172 - 178 |
Fully relativistic coupled-cluster static dipole polarizabilities of the positively charged alkali ions from Li+ to 119(+) Lim IS, Laerdahl JK, Schwerdtfeger P |
179 - 183 |
Vibrational energy relaxation in liquid oxygen (revisited) and in liquid nitrogen Everitt KF, Skinner JL, Ladanyi BM |
184 - 195 |
Time-resolved fluorescence and absorption spectroscopies of porphyrin J-aggregates Kano H, Kobayashi T |
196 - 202 |
An ab initio study of water molecules in the bromide ion solvation shell Raugei S, Klein ML |
203 - 208 |
Chemically limited reactions on a percolation cluster Saxton MJ |
209 - 217 |
Determining the shear viscosity of model liquids from molecular dynamics simulations Hess B |
218 - 228 |
An improved model for hydrate formation in sulfuric acid-water nucleation Noppel M, Vehkamaki H, Kulmala M |
229 - 236 |
Molecular mechanisms of photo-induced spectral diffusion of single terrylene molecules in p terphenyl Bordat P, Brown R |
237 - 257 |
Vibrational relaxation in liquid chloroform following ultrafast excitation of the CH stretch fundamental Sibert EL, Rey R |
258 - 262 |
An interatomic pair potential for cadmium selenide Rabani E |
263 - 274 |
Multilevel Redfield description of the dissipative dynamics at conical intersections Kuhl A, Domcke W |
275 - 280 |
The mechanism of HF/H2O chemical etching of SiO2 Kang JK, Musgrave CB |
281 - 294 |
Red and near-infrared photoluminescence from silica-based nanoscale materials: Experimental investigation and quantum-chemical modeling Zyubin AS, Glinka YD, Mebel AM, Lin SH, Hwang LP, Chen YT |
295 - 301 |
Nuclear magnetic resonance scattering across interfaces via the dipolar demagnetizing field Brown SM, Sen PN, Cory DG |
302 - 310 |
Determination of curvature corrections to the surface tension of a liquid-vapor interface through molecular dynamics simulations van Giessen AE, Blokhuis EM |
311 - 321 |
Deliquescence of small particles Russell LM, Ming Y |
322 - 327 |
Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations Zhang CJ, Hu P |
328 - 341 |
Nonlocality and optics of inhomogeneous systems: The role of quantum induction Wijers CMJ, de Boeij PL |
342 - 346 |
Layer analysis of the structure of water confined in vycor glass Gallo P, Ricci MA, Rovere M |
347 - 351 |
Continuum percolation in athermal mixtures of flexible and rigid macromolecules Wang XL, Chatterjee AP |
352 - 359 |
Fast tree search for enumeration of a lattice model of protein folding Cejtin H, Edler J, Gottlieb A, Helling R, Li H, Philbin J, Wingreen N, Tang C |
360 - 367 |
Liquid crystal dynamics in the isotropic phase Gottke SD, Brace DD, Cang H, Bagchi B, Fayer MD |
368 - 383 |
Phase diagrams classification of thermoreversibly associating systems with due regard for mesoscopic cyclization effects Erukhimovich I, Ermoshkin AV |
384 - 391 |
Sedimentation equilibrium of a suspension of adhesive colloidal particles in a planar slit: A density functional approach Choudhury N, Ghosh SK |
392 - 398 |
Electric birefringence of dilute aqueous solutions of poly(p-phenylene) polyelectrolytes Lachenmayer K, Oppermann W |
399 - 409 |
The dynamics of chain closure in semiflexible polymers Dua A, Cherayil BJ |
410 - 417 |
Molecular dynamics studies of the effects of chain branching on the properties of confined alkanes Wang JC, Fichthorn KA |
418 - 426 |
One-dimensional potential barrier model of protein folding with intermediates Jun B, Weaver DL |
427 - 435 |
Effect of the monomer structure on the dynamics of semidilute polyalkylmethacrylate solutions: A quasielastic light and neutron scattering investigation Magazu S, Villari V, Faraone A, Maisano G, Janssen S |
436 - 446 |
Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts Harmandaris VA, Doxastakis M, Mavrantzas VG, Theodorou DN |
447 - 448 |
The Morse potential with angular momentum Killingbeck JP, Grosjean A, Jolicard G |
449 - 450 |
Center-of-mass distribution of a polymer near a repulsive wall Eisenriegler E, Maassen R |
451 - 452 |
An optical-optical double resonance study of the d3s sigma(g)((1)Pi(g)) Rydberg state of O-2 using b((1)Sigma(+)(g)) as the resonant intermediate state Ridley T, Lawley K, Sheard H, Donovan R |