Binuclear cyclopentadienylcobalt carbonyls : Comparison with binuclear iron carbonylsHONGYAN WANG; YAOMING XIE; KING, R. Bruce et al.Journal of the American Chemical Society. 2005, Vol 127, Num 33, pp 11646-11651, issn 0002-7863, 6 p.Article

The electronic structure of the isoelectronic, square-planar complexes [Fe^II(L)₂]^2- and [Co^III(L^Bu)₂]^- (L^2- and (L^Bu)^2- = benzene-1,2-dithiolates) : An experimental and density functional theoretical studyRAY, Kallol; BEGUM, Ameerunisha; WEYHERMÜLLER, Thomas et al.Journal of the American Chemical Society. 2005, Vol 127, Num 12, pp 4403-4415, issn 0002-7863, 13 p.Article

Transition metal complexes of cyclic and open ozone and thiozoneFLEMMIG, Beate; WOLCZANSKI, Peter T; HOFFMANN, Roald et al.Journal of the American Chemical Society. 2005, Vol 127, Num 4, pp 1278-1285, issn 0002-7863, 8 p.Article

The electron density of bridging hydrides observed via experimental and theoretical investigations on [Cr₂(μ₂-H)(Co)₁₀]^-MACCHI, Piero; DONGHI, Daniela; SIRONI, Angelo et al.Journal of the American Chemical Society. 2005, Vol 127, Num 47, pp 16494-16504, issn 0002-7863, 11 p.Article

Van der waals complexes of polar aromatic molecules : Unexpected structures for dimers of azulenePIACENZA, Manuel; GRIMME, Stefan.Journal of the American Chemical Society. 2005, Vol 127, Num 42, pp 14841-14848, issn 0002-7863, 8 p.Article

Oligoacenes: Theoretical prediction of open-shell singlet diradical ground statesBENDIKOV, Michael; DUONG, Hieu M; STARKEY, Kyle et al.Journal of the American Chemical Society. 2004, Vol 126, Num 24, pp 7416-7417, issn 0002-7863, 2 p.Article

Manganese, iron, cobalt, and nickel oxo-, peroxo-, and superoxoclusters: A density functional theory studyUZUNOVA, Ellie L; NIKOLOV, Georgi St; MIKOSCH, Hans et al.ChemPhysChem (Print). 2004, Vol 5, Num 2, pp 192-201, issn 1439-4235, 10 p.Article

Dicyclobuta[de, ij]naphthalene and dicyclopenta[cd, gh]pentalene: A theoretical studyMACALUSO, Maximilian; PARISH, Carol A; HOFFMANN, Roald et al.Journal of organic chemistry. 2004, Vol 69, Num 23, pp 8093-8100, issn 0022-3263, 8 p.Article

Energetic preferences for α, β versus β, γ unsaturationLEE, Patrick S; WU DU; BOGER, Dale L et al.Journal of organic chemistry. 2004, Vol 69, Num 16, pp 5448-5453, issn 0022-3263, 6 p.Article

Hypervalency avoided: Simple substituted BrF₃ and BrF₅ molecules. Structures, thermochemistry, and electron affinities of the bromine hydrogen fluorides HBrF₂ and HBrF₄QIANSHU LI; LIANGFA GONG; YAOMING XIE et al.Journal of the American Chemical Society. 2004, Vol 126, Num 45, pp 14950-14959, issn 0002-7863, 10 p.Article

Conductivity at low temperatures, are the rings eclipsed or perpendicular?BAUSCHLICHER, Charles W; RICCA, Alessandra.Chemical physics letters. 2003, Vol 369, Num 3-4, pp 415-418, issn 0009-2614, 4 p.Article

Density functional theory study of the Si₂H_6-xF_x series of moleculesVALENCIA, Felipe; ROMERO, Aldo H; KIWI, Miguel et al.Chemical physics letters. 2003, Vol 372, Num 5-6, pp 815-824, issn 0009-2614, 10 p.Article

Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopySZILAGYI, Robert K; LIM, Booyong S; GLASER, Thorsten et al.Journal of the American Chemical Society. 2003, Vol 125, Num 30, pp 9158-9169, issn 0002-7863, 12 p.Article

Energy-architectural patterns among the five- to twelve-vertex closo-carboranesWILLIAMS, Robert E; BAUSCH, Joseph W.Applied organometallic chemistry. 2003, Vol 17, Num 6-7, pp 429-445, issn 0268-2605, 17 p.Article

Potential energy surface of aluminum and tungsten dimersWU, Z. J; MA, X. F.Chemical physics letters. 2003, Vol 371, Num 1-2, pp 35-39, issn 0009-2614, 5 p.Article

Theoretical prediction of the state-state correlation among doublet state SNO isomersLIXIANG SUN; YUXIANG BU; SHIHAI YAN et al.Chemical physics letters. 2003, Vol 370, Num 5-6, pp 616-624, issn 0009-2614, 9 p.Article

Time-dependent density functional theory study of the electronic states of BIXINZHENG YANG; MEIRONG LIN; WENLI ZOU et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2003, Vol 36, Num 11, pp 2283-2290, issn 0953-4075, 8 p.Article

Atomic properties of amino acids: Computed atom types as a guide for future force-field designPOPELIER, Paul L. A; AICKEN, Fiona M.ChemPhysChem (Print). 2003, Vol 4, Num 8, pp 824-829, issn 1439-4235, 6 p.Article

Molecular structures and energetics of the neutral aluminum-trimethylaluminum complex: an Al-Al bonded global minimum?LARKIN, Joseph D; MORAN, Damian; SCHAEFER, Henry F et al.Chemical physics letters. 2003, Vol 378, Num 1-2, pp 65-70, issn 0009-2614, 6 p.Article

Novel potentially antiaromatic, acidichromic quinonediimines with tunable delocalization of their 6π-electron subunitsSIRI, Olivier; BRAUNSTEIN, Pierre; ROHMER, Marie-Madeleine et al.Journal of the American Chemical Society. 2003, Vol 125, Num 45, pp 13793-13803, issn 0002-7863, 11 p.Article

Structures and harmonic frequencies of sulfur-containing molecules: Assessment of the 1/4 exchange-correlation functionalMENCONI, Giuseppina; TOZER, David J.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 14, pp 2938-2941, issn 1463-9076, 4 p.Article

Are DFT level calculations the answer to real-world molecular systems?MEIER, Robert J.Computational materials science. 2003, Vol 27, Num 1-2, pp 219-223, issn 0927-0256, 5 p.Conference Paper

Electronic relaxation effect on sequential α-cleavage bond dissociation energy for carbonyl compounds and the heavy analoguesLIN, Chiu-Ling; LAI, Chin-Hung; CHU, San-Yan et al.Chemical physics letters. 2002, Vol 359, Num 5-6, pp 355-359, issn 0009-2614Article

N₆ ring as a planar hexagonal ligand in novel M(η⁶-N₆) speciesSTRAKA, Michal.Chemical physics letters. 2002, Vol 358, Num 5-6, pp 531-536, issn 0009-2614Article

Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methodsHUPP, Thomas; ENGELS, Bernd; DELLA SALA, Fabio et al.Chemical physics letters. 2002, Vol 360, Num 1-2, pp 175-181, issn 0009-2614Article