| 2145 - 2146 |
Tribute to William Andrew Goddard III
Carter EA, Stechel EB |
| 2147 - 2167 |
Critical points and random events that shaped the early career of William A. Goddard III
Goddard WA |
| 2168 - 2177 |
Bond additivity corrections for quantum chemistry methods
Melius CF, Allendorf MD |
| 2178 - 2182 |
A universal solvation model based on class IV charges and the intermediate neglect of differential overlap for the spectroscopy molecular orbital method
Li JB, Zhu TH, Cramer CJ, Truhlar DG |
| 2183 - 2190 |
A journey from generalized valence bond theory to the full CI complete basis set limit
Petersson GA, Frisch MJ |
| 2191 - 2194 |
Predicting unexpected chemical reactions by isopotential searching
Irikura KK, Johnson RD |
| 2195 - 2203 |
Remarkably simple relationship connecting the calculated geometries of isomolecular states of three different multiplicities
Grochala W, Albrecht AC, Hoffmann R |
| 2204 - 2210 |
Additivity and transferability of atomic contributions to molecular second dipole hyperpolarizabilities
Zhou T, Dykstra CE |
| 2211 - 2220 |
A theoretical perspective on the bond length rule of Grochala, Albrecht, and Hoffmann
Ayers PW, Parr RG |
| 2221 - 2229 |
Correlation analysis of chemical bonds (CACB) II: Quantum mechanical operators for classical chemical concepts
Yamasaki T, Mainz DT, Goddard WA |
| 2230 - 2237 |
Solvation of Li+ by acetone, THF, and diethyl ether in the gas phase and the ion-molecule association mechanism
Jarek RL, Miles TD, Trester ML, Denson SC, Shin SK |
| 2238 - 2247 |
An absolute sodium cation affinity scale: Threshold collision-induced dissociation experiments and ab initio theory
Armentrout PB, Rodgers MT |
| 2248 - 2252 |
Ab initio reaction energetics of phosgene decomposition by Zn2+ and Ni atoms: Implications for gas mask filters
Fattal E, Carter EA |
| 2253 - 2260 |
A theoretical study of the reaction paths for cobalt cation plus propane
Fedorov DG, Gordon MS |
| 2261 - 2272 |
The mechanism for unimolecular decomposition of RDX (1,3,5-trinitro-1,3,5-triazine), an ab initio study
Chakraborty D, Muller RP, Dasgupta S, Goddard WA |
| 2273 - 2280 |
The electron affinities of C3O and C4O
Rienstra-Kiracofe JC, Ellison GB, Hoffman BC, Schaefer HF |
| 2281 - 2283 |
The scalar relativistic contribution to the atomization energies of CF, CF4, and SiF4
Bauschlicher CW |
| 2284 - 2286 |
Ab initio study of XH2+ (X = B, Al, and Ga) isomers
Rasul G, Prakash GKS, Olah GA |
| 2287 - 2293 |
Ab initio characterization of the HCOx (x = -1, 0, +1) species: Structures, vibrational frequencies, CH pond dissociation energies, and HCO ionization potential and electron affinity
van Mourik T, Dunning TH, Peterson KA |
| 2294 - 2300 |
On the vertical and adiabatic excitation energies of the 2(1)A(g), state of trans-1,3-butadiene
Lappe J, Cave RJ |
| 2301 - 2307 |
Potential energy surface of the (A)over-tilde state of NH2 and the role of excited states in the N(D-2)+H-2 reaction
Pederson LA, Schatz GC, Hollebeek T, Ho TS, Rabitz H, Harding LB |
| 2308 - 2325 |
Chemically accurate ab initio potential energy surfaces for the lowest (3)A ＇ and (3)A ＇＇ electronically adiabatic states of O(P-3)+H-2
Rogers S, Wang DS, Kuppermann A, Walch S |
| 2326 - 2332 |
The molecular structure and ionization potential of Si-2: The role of the excited states in the photoionization of Si-2
Dixon DA, Feller D, Peterson KA, Gole JL |
| 2333 - 2340 |
Characterization of photoionization intermediates via ab initio molecular dynamics
Jarvis EAA, Fattal E, da Silva AJR, Carter EA |
| 2341 - 2350 |
Configuration interaction between covalent and ionic states in the quantal and semiclassical limits with application to coherent and hopping charge migration
Remacle F, Levine RD |
| 2351 - 2354 |
A summary of "A direct transition state theory based study of methyl radical recombination kinetics"
Klippenstein SJ, Harding LB |
| 2355 - 2361 |
Variational calculations of rotational-vibrational energies of CH4 and isotopomers using an adjusted ab initio potential
Carter S, Bowman JM |
| 2362 - 2366 |
Calculation of the ionization potentials and electron affinities of bacteriochlorophyll and bacteriopheophytin via ab initio quantum chemistry
Crystal J, Friesner RA |
| 2367 - 2374 |
Ab initio study of coupled electron transfer/proton transfer in cytochrome c oxidase
Moore DB, Martinez TJ |
| 2375 - 2383 |
Domain motions in phosphoglycerate kinase using hierarchical NEIMO molecular dynamics simulations
Vaidehi N, Goddard WA |
| 2384 - 2395 |
Solvation of the hydroxide anion: A combined DFT and molecular dynamics study
Wei DQ, Proynov EI, Milet A, Salahub DR |
| 2396 - 2401 |
Excited-state dynamics in polar solvents of push-pull polyenes designed for nonlinear optics
Plaza P, Laage D, Martin MM, Alain V, Blanchard-Desce M, Thompson WH, Hynes JT |
| 2402 - 2409 |
Ab initio calculations of absolute pK(a) values in aqueous solution II. Aliphatic alcohols, thiols, and halogenated carboxylic acids
Silva CO, da Silva EC, Nascimento MAC |
| 2410 - 2422 |
The structure of water in crystalline aluminophosphates: Isolated water and intermolecular clusters probed by Raman spectroscopy, NMR and structural modeling
Knops-Gerrits PP, Toufar H, Li XY, Grobet P, Schoonheydt RA, Jacobs PA, Goddard WA |
| 2423 - 2431 |
Computational studies of cobalt-substituted aluminophosphates
Henson NJ, Hay PJ, Redondo A |
| 2432 - 2437 |
The NMR of high temperature superconductors without antiferromagnetic spin fluctuations
Tahir-Kheli J |
| 2438 - 2444 |
Importance of static correlation in the band structure of high-temperature superconductors
Perry JK |
| 2445 - 2453 |
Localized-density-matrix method and its application to carbon nanotubes
Liang WZ, Yokojima S, Zhou DH, Chen GH |
| 2454 - 2456 |
Growth of large-diameter single-walled carbon nanotubes
Kiang CH |
| 2457 - 2462 |
A theoretical study of the structure and thermochemistry of 1,3-butadiene on the Ge/Si(100)-2 x 1 surface
Mui C, Bent SF, Musgrave CB |
| 2463 - 2467 |
Single-molecule chemistry and vibrational spectroscopy: Pyridine and benzene on Cu(001)
Lauhon LJ, Ho W |
| 2468 - 2475 |
Activation of small alkanes in Ga-exchanged zeolites: A quantum chemical study of ethane dehydrogenation
Frash MV, van Santen RA |
| 2476 - 2485 |
Transition state for beta-elimination of hydrogen from alkoxy groups on metal surfaces
Gellman AJ, Buelow MT, Street SC, Morton TH |
| 2486 - 2497 |
Influence of alloyed Sn on adsorption and reaction of NO on Pt(100) surfaces
Panja C, Koel BE |
| 2498 - 2503 |
Solvent effects on the secondary structures of proteins
Park C, Carlson MJ, Goddard WA |
| 2504 - 2507 |
Density functional theory based configuration interaction calculations on the electronic spectra of free-base porphyrin, chlorin, bacteriochlorin, and cis- and trans-isobacteriochlorin
Parusel ABJ, Ghosh A |
| 2508 - 2524 |
Application of the self-assembled monolayer (SAM) model to dithiophosphate and dithiocarbamate engine wear inhibitors
Zhou YH, Jiang SY, Cagin T, Yamaguchi ES, Frazier R, Ho A, Tang YC, Goddard WA |
| 2525 - 2525 |
Ab initio studies of coupled electron transfer/proton transfer in cytochrome c oxidase (vol 104A, pg 2371, 2000)
Moore DB, Martinez TJ |
