| 409 - 414 |
Electron correlation as the driving force for charge transfer: Charge migration following ionization in N-methyl acetamide
Hennig H, Breidbach J, Cederbaum LS |
| 415 - 420 |
Formation and characterization of the (eta(2)-N-2)Sc(H)OH and (eta(1)-NN)(x)Sc(H)OH (x=1, 2) complexes in solid argon
Chen MH, Wang GJ, Jiang GY, Zhou MF |
| 421 - 430 |
Porphyrin distortion from resonance Raman intensities of out-of-plane modes: Computation and modeling of N-methylmesoporphlyrin, a ferrochelatase transition state analog
Jarzecki AA, Spiro TG |
| 431 - 440 |
V, Nb, and Ta complexes with benzene in solid argon: An infrared spectroscopic and density functional study
Lyon JT, Andrews L |
| 441 - 450 |
Reduction of chemical reaction networks using quasi-integrals
Straube R, Flockerzi D, Muller SC, Hauser MJB |
| 451 - 460 |
A systematic computational study on the reactions of HO2 with RO2: The HO2+CH3O2(CD3O2) and HO2+CH2FO2 reactions
Hou H, Wang BS |
| 461 - 465 |
Radical production in the radiolysis of liquid pyridine
LaVerne J, Carmichael I, Araos MS |
| 466 - 477 |
Comparison of CIS- and EOM-CCSD-calculated adiabatic excited-state structures. Changes in charge density on going to adiabatic excited states
Wiberg KB, Wang Y, de Oliveira AE, Perera SA, Vaccaro PH |
| 478 - 483 |
Density functional study of lithium-aromatic sandwich compounds and their crystals
Kang HS |
| 484 - 492 |
A theoretical model for indirect dissociative electron attachment
Anusiewicz I, Sobczyk M, Berdys-Kochanska J, Skurski P, Simons J |
| 493 - 499 |
Development of the ReaxFF reactive force field for describing transition metal catalyzed reactions, with application to the initial stages of the catalytic formation of carbon nanotubes
Nielson KD, van Duin ACT, Oxgaard J, Deng WQ, Goddard WA |
| 500 - 506 |
Theoretical study of alpha/beta-alanine and their protonated/alkali metal cationized complexes
Abirami S, Xing YM, Tsang CW, Ma NL |
| 507 - 511 |
Modeling protic to dipolar aprotic solvent rate acceleration and leaving group effects in S(N)2 reactions: A theoretical study of the reaction of acetate ion with ethyl halides in aqueous and dimethyl sulfoxide solutions
Tondo DW, Pliego JR |
| 512 - 519 |
Density functional theory study of the Jahn-Teller effect and spin-orbit coupling for copper and gold trimers
Shen YH, Belbruno JJ |
| 520 - 533 |
Flexibility of "polyunsaturated fatty acid chains" and peptide backbones: A comparative ab initio study
Law JMS, Setiadi DH, Chass GA, Csizmadia IG, Viskolcz B |
| 534 - 534 |
Field-dependent relaxation and molecular reorientation of C-60 in chlorobenzene (vol 104A, pg 11279, 2000)
Martin NH, Issa MH, McIntyre RA, Rodriguez AA |
