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Results 1 to 25 of 536

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Car-Parrinello molecular dynamics in the DFT + U formalism : Structure and energetics of solvated ferrous and ferric ionsSIT, P. H.-L; COCOCCIONI, M; MARZARI, Nicola et al.Journal of electroanalytical chemistry (1992). 2007, Vol 607, Num 1-2, pp 107-112, issn 1572-6657, 6 p.Article

Synthesis and structural characterization of endohedral pyrrolidinodimetallofullerene : La2@C80(CH2)2NTrtYAMADA, Michio; WAKAHARA, Takatsugu; NAKAHODO, Tsukasa et al.Journal of the American Chemical Society. 2006, Vol 128, Num 5, pp 1402-1403, issn 0002-7863, 2 p.Article

Singlet excited-state behavior of uracil and thymine in aqueous solution : A combined experimental and computational study of 11 uracil derivativesGUSTAVSSON, Thomas; BANYASZ, Akos; LAZZAROTTO, Elodie et al.Journal of the American Chemical Society. 2006, Vol 128, Num 2, pp 607-619, issn 0002-7863, 13 p.Article

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

Exact time-dependent exchange-correlation potentials for strong-field electron dynamicsLEIN, Manfred; KüMMEL, Stephan.Physical review letters. 2005, Vol 94, Num 14, pp 143003.1-143003.4, issn 0031-9007Article

Electronic coupling in tetraanisylarylenediamine mixed-valence systems : The interplay between bridge energy and geometric factorsLAMBERT, Christoph; RISKO, Chad; COROPCEANU, Veaceslav et al.Journal of the American Chemical Society. 2005, Vol 127, Num 23, pp 8508-8516, issn 0002-7863, 9 p.Article

Ground- and excited-state electronic structure of an emissive pyrazine-bridged ruthenium(II) dinuclear complexBROWNE, Wesley R; O'BOYLE, Noel M; RONAYNE, Kate L et al.Journal of the American Chemical Society. 2005, Vol 127, Num 4, pp 1229-1241, issn 0002-7863, 13 p.Article

The electronic structure of the isoelectronic, square-planar complexes [FeII(L)2]2- and [CoIII(LBu)2]- (L2- and (LBu)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

Van der waals interactions in aromatic systems : Structure and energetics of dimers and trimers of pyridinePIACENZA, Manuel; GRIMME, Stefan.ChemPhysChem (Print). 2005, Vol 6, Num 8, pp 1554-1558, issn 1439-4235, 5 p.Article

Observation of MLCT and MLCT excited states in quadruply bonded Mo2 and W2 complexesBYRNES, Matthew J; CHISHOLM, Malcolm H; GALLUCCI, Judith A et al.Journal of the American Chemical Society. 2005, Vol 127, Num 49, pp 17343-17352, issn 0002-7863, 10 p.Article

The electron density of bridging hydrides observed via experimental and theoretical investigations on [Cr22-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

CuII in liquid ammonia: An approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulationSCHWENK, Christian F; RODE, Bernd M.ChemPhysChem (Print). 2004, Vol 5, Num 3, pp 342-348, issn 1439-4235, 7 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

Structure and dynamics of neutral β-H agostic nickel alkyls: A combined experimental and theoretical studyKOGUT, Elzbieta; ZELLER, Alexander; WARREN, Timothy H et al.Journal of the American Chemical Society. 2004, Vol 126, Num 38, pp 11984-11994, issn 0002-7863, 11 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

A new method for distinguishing between Al2X6 (X = Cl, Br) conformers based on ab initio calculated nuclear quadrupole coupling constantsHADIPOUR, N. L; ELMI, F.Chemical physics letters. 2003, Vol 371, Num 1-2, pp 56-61, issn 0009-2614, 6 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 Si2H6-xFx 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

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