| 1983 - 1986 |
Nickel clusters: The influence of adsorbed CO on magnetic moments
Knickelbein MB |
| 1987 - 1994 |
Electron-electron counterbalance density for molecules: Exchange and correlation effects
Valderrama E, Fradera X, Ugalde JM |
| 1995 - 1999 |
Current density functional theory for optical spectra: A polarization functional
de Boeij PL, Kootstra F, Berger JA, van Leeuwen R, Snijders JG |
| 2000 - 2006 |
Structure of the exact wave function. II. Iterative configuration interaction method
Nakatsuji H, Davidson ER |
| 2007 - 2013 |
Generalized relativistic effective core potential and relativistic coupled cluster calculation of the spectroscopic constants for the HgH molecule and its cation
Mosyagin NS, Titov AV, Eliav E, Kaldor U |
| 2014 - 2021 |
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
Gwaltney SR, Head-Gordon M |
| 2022 - 2032 |
The accuracy of atomization energies from explicitly correlated coupled-cluster calculations
Noga J, Valiron P, Klopper W |
| 2033 - 2037 |
A local fluctuation theorem
Ayton G, Evans DJ, Searles DJ |
| 2038 - 2050 |
On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam
Matsika S, Yarkony DR |
| 2051 - 2054 |
Fully ab initio atomization energy of benzene via Weizmann-2 theory
Parthiban S, Martin JML |
| 2055 - 2061 |
A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4 -> H-2+CH3 reaction
Wang DY, Bowman JM |
| 2062 - 2068 |
Ab initio multireference configuration interaction study of the electronic spectra of carbon chain anions C-2n+1(-) (n=2-5)
Cao ZX, Peyerimhoff SD, Grein F, Zhang Q |
| 2069 - 2073 |
Small He clusters with aromatic molecules
Even U, Al-Hroub I, Jortner J |
| 2074 - 2081 |
A quantum mechanical and quasi-classical trajectory study of the Cl+H-2 reaction and its isotopic variants: Dependence of the integral cross section on the collision energy and reagent rotation
Aoiz FJ, Banares L, Castillo JF, Menendez M, Skouteris D, Werner HJ |
| 2082 - 2087 |
The average bond length in Pd clusters Pd-n, n=4-309: A density-functional case study on the scaling of cluster properties
Kruger S, Vent S, Nortemann F, Staufer M, Rosch N |
| 2088 - 2100 |
All mode dynamics at the conical intersection of an octa-atomic molecule: Multi-configuration time-dependent Hartree (MCTDH) investigation on the butatriene cation
Cattarius C, Worth GA, Meyer HD, Cederbaum LS |
| 2101 - 2108 |
Rotational-resolved pulsed field ionization-photoelectron study of NO+(A ' (1)Sigma(-),v(+)=0-17) in the energy range of 17.70-20.10 eV
Song Y, Ng CY, Jarvis GK, Dressler RA |
| 2109 - 2116 |
Density functional study of structural and electronic properties of NanMg (1 <= n <= 12) clusters
Zope RR, Blundell SA, Baruah T, Kanhere DG |
| 2117 - 2122 |
Protonated nitrous acid (H2ONO+): Molecular structure, vibrational frequencies, and proton affinity
Francisco JS |
| 2123 - 2133 |
Potential energy surfaces for CH(A (2)Delta)-Ar and analysis of the A (2)Delta-X-2 Pi band system
Kerenskaya G, Kaledin AL, Heaven MC |
| 2134 - 2145 |
An ab initio molecular dynamics study of S-0 ketene fragmentation
Forsythe KM, Gray SK, Klippenstein SJ, Hall GE |
| 2146 - 2156 |
A reduced-dimensionality quantum model which incorporates the full-dimensional energy of the system: Application to the vibrational predissociation of Cl-2-Ne-2
Ceotto M, Garcia-Vela A |
| 2157 - 2164 |
What is the true electronic ground state of the disilaethynyl radical (SiSiH): B-2(1) or (2)A(1)?
Pak C, Wesolowski SS, Rienstra-Kiracofe JC, Yamaguchi Y, Schaefer HF |
| 2165 - 2177 |
Theoretical study of the structure of silver clusters
Fournier R |
| 2178 - 2187 |
Radiative and predissociative lifetimes of the A (2)Sigma(+) state (v(')=0,1) of SH and SD: A highly correlated theoretical investigation
Resende SM, Ornellas FR |
| 2188 - 2197 |
Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(P-3)
Palma J, Clary DC |
| 2198 - 2206 |
Shifting and broadening in the fundamental band of CO highly diluted in He and Ar: A comparison with theory
Luo C, Wehr R, Drummond JR, May AD, Thibault F, Boissoles J, Launay JM, Boulet C, Bouanich JP, Hartmann JM |
| 2207 - 2211 |
Relation between orientational correlation time and the self-diffusion coefficient of tagged probes in viscous liquids: A density functional theory analysis
Bagchi B |
| 2212 - 2218 |
A method to incorporate the radial distribution function of bulk fluid into the density functional approximation
Zhou SQ |
| 2219 - 2227 |
Water at supercritical conditions: A first principles study
Boero M, Terakura K, Ikeshoji T, Liew CC, Parrinello M |
| 2228 - 2236 |
Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models
Cui QZ, Smith VH |
| 2237 - 2251 |
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
Stern HA, Rittner F, Berne BJ, Friesner RA |
| 2252 - 2266 |
A general nuclear magnetic resonance analysis of hetero-association of aromatic molecules in aqueous solution
Veselkov AN, Evstigneev MP, Veselkov DA, Davies DB |
| 2267 - 2281 |
Nonequilibrium initial conditions of a Brownian oscillator system observed by two-dimensional spectroscopy
Suzuki Y, Tanimura Y |
| 2282 - 2296 |
Mode-coupling approach for spin-facilitated kinetic Ising models
Einax M, Schulz M |
| 2297 - 2302 |
Ab initio study of O-2 precursor states on the Pd(111) surface
Honkala K, Laasonen K |
| 2303 - 2311 |
Order, disorder, and quasiorder in the hydrogen-bond networks of diamond-NH2 surfaces
Miller JB |
| 2312 - 2316 |
The stability of polar oxide surfaces: The interaction of H2O with ZnO(0001) and ZnO(000(1)over-bar
Wander A, Harrison NM |
| 2317 - 2322 |
Linear chain polymerization initiated by a scanning tunneling microscope tip at designated positions
Okawa Y, Aono M |
| 2323 - 2347 |
Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
Liwo A, Czaplewski C, Pillardy J, Scheraga HA |
| 2348 - 2358 |
Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems
Zhou RH, Harder E, Xu HF, Berne BJ |
| 2359 - 2368 |
An investigation into the local segmental dynamics of polyethylene: An isothermal/isobaric molecular dynamics study
Hotston SD, Adolf DB, Karatasos K |
