N. M. O'Boyle, GaussSum 2.0, 2006. Available at http://gausssum.sf.net.

A Density Functional Theory Study of the Electronic Properties of Os(II) and Os(III) Complexes Immobilized on Au(111). O'Boyle, N. M.; Albrecht, T.; Murgida, D. H.; Cassidy, L.; Ulstrup, J.; Vos, J. G., Inorg. Chem., 2007, 46, 117.

Intramolecular hydrogen bonding and photoinduced intramolecular proton and electron transfer in 2-(2'-hydroxyphenyl)benzothiazole. D. Sun, J. Fang, G. Yu and F. Ma. J. Mol. Struct. THEOCHEM, 2007, 806, 105.

Photophysical properties and computational investigations of tricarbonylrhenium(I)[2-(4-methylpyridin-2-yl)benzo[d]-X-azole]L and tricarbonylrhenium(I)[2-(benzo[d]-X-azol-2-yl)-4-methylquinoline]L derivatives (X = N--CH3, O, or S; L = Cl-, pyridine). A. Albertino, C. Garino, S. Ghiani, R. Gobetto, C. Nervi, L. Salassa, E. Rosenberg, A. Sharmin, G. Viscardi, R. Buscaino, G. Croce, and M. Milanesio, J. Organomet. Chem., 2007, 692, 1377.

Electronic transitions and bonding properties in a series of five-coordinate "16-electron" complexes [Mn(CO)3(L2)]- (L2 = chelating redox-active p-donor ligand). F. Hartl, P. Rosa, L. Ricard, P. Le Floch and S. Zalis. J. Chem. Rev., 2007, 251, 557.

Electronic Structure and Excited States of Rhenium(I) Amido and Phosphido Carbonyl-Bipyridine Complexes Studied by Picosecond Time-Resolved IR Spectroscopy and DFT Calculations. Gabrielsson, A.; Busby, M.; Matousek, P.; Towrie, M.; Hevia, E.; Cuesta, L.; Perez, J.; Zalis, S.; Vlcek, A., Jr., Inorg. Chem., 2006, 45, 9789.

Spectroscopic and Computational Studies on the Coordination-Driven Self-Assembly Complexes (ZnL)2 and (NiL)2 [L= Bis(2,4-dimethyldipyrrin-3-yl)methane]. Li, W.; Wang, Y.-B.; Yang, L.-Y.; Shan, X.-F.; Cai, X.; Szeghalmi, A.; Ye, Y.; Ma, J.-S.; Luo, M.-D.; Hu, J.; Kiefer, W., J. Phys. Chem. B., 2006, 110, 21958.

The hydrogen bond in the acetylene-2(HF) complex: A theoretical study about intramolecular and unusual PI...H interactions using DFT and AIM calculations. B.G. Oliveira, R.C.M.U. Araujo, A.B. Carvalho, E.F. Lima, W.L.V. Silva, M.N. Ramos and A.M. Tavares, J. Mol. Struct. THEOCHEM, 2006, 775, 39.

Calculation of standard electrode potential of half reaction for benzoquinone and hydroquinone. Y. Song, J. Xie, Y. Song, H. Shu, G. Zhao, X. Lv and W. Xie, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2006, 65, 333.

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag(100) surfaces modeled as Finite Clusters. C. H. Rios-Reyes, R. L. Camacho-Mendoza and L. H. Mendoza-Huizar, J. Mex. Chem. Soc., 2006, 50, 19.

Computational studies of the interactions between emeraldine and palladium atom. B. Bialek, Surf. Sci., 2006, 600, 1679.

Excited States of Nitro-Polypyridine Metal Complexes and Their Ultrafast Decay. Time-Resolved IR Absorption, Spectroelectrochemistry, and TD-DFT Calculations of fac-[Re(Cl)(CO)3(5-Nitro-1,10-phenanthroline)]. A. Gabrielsson, P. Matousek, M. Towrie, F. Hartl, S. Zalis, and A. Vlcek, Jr., J. Phys. Chem. A, 2005, 109, 6147.

Molecular geometry, electronic structure and optical properties study of meridianal tris(8-hydroxyquinolinato)gallium(III) with ab initio and DFT methods. G. Gahungu, and J. Zhang, J. Mol. Struct. THEOCHEM, 2005, 755, 19.

CH/N Substituted mer-Gaq3 and mer-Alq3 Derivatives: An Effective Approach for the Tuning of Emitting Color. G. Gahungu and J. Zhang. J. Phys. Chem. B, 2005, 109, 17762.

Ground- and excited-state electronic structure of an emissive pyrazine-bridged ruthenium(II) dinuclear complex. W.R. Browne, N.M. O'Boyle, W. Henry, A.L. Guckian, S. Horn, T. Fett, C.M. O'Connor, M. Duati, L. De Cola, C.G. Coates, K.L. Ronayne, J.J. McGarvey, and J.G. Vos, J. Am. Chem. Soc., 2005, 127, 1229.

Bimetallic Clusters Pt6Au: Geometric and Electronic Structures within Density Functional Theory W. Quan Tian, M. Ge, F. Gu, and Y. Aoki, J. Phys. Chem. A, 2005, 109, 9860.

Ground vs. excited state interaction in ruthenium-thienyl dyads: implications for through bond interactions in multicomponent systems. W. Henry, W.R. Browne, K.L. Ronayne, N.M. O'Boyle, J.G. Vos, and J.J. McGarvey, J. Mol. Struct., 2005, 735-736, 123.

(NH3CH2CH2NH3)Ag2SnS4: a quaternary sulfide-containing chiral layers. Y. An, B. Menghe, L. Ye, M. Ji, X. Liu, and G. Ning, Inorg. Chem. Commun., 2005, 8, 301.

Ligand-to-Diimine/Metal-to-Diimine Charge-Transfer Excited States of [Re(NCS)(CO)3(alpha-diimine)] (alpha-diimine = 2,2'-bipyridine, di-iPr-N,N-1,4-diazabutadiene). A Spectroscopic and Computational Study. A.M. Blanco Rodriguez, A. Gabrielsson, M. Motevalli, P. Matousek, M. Towrie, J. Syebera, S. Zalis, and Antonin Vlcek, Jr., J. Phys. Chem. A, 2005, 109, 5016.

DFT and HF Studies of the Geometry, Electronic Structure, and Vibrational Spectra of 2-Nitrotetraphenylporphyrin and Zinc 2-Nitrotetraphenylporphyrin. W. Li, Y.-B. Wang, I. Pavel, Y. Ye, Z.-P. Chen, M.-D. Luo, J.-M. Hu, and W. Kiefer, J. Phys. Chem. A, 2004, 108, 6052.

Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(II) and osmium(II) polypyridyl complexes. A.L. Guckian, M.Doering, M. Ciesielski, O. Walter, J. Hjelm, N.M. O'Boyle, W. Henry, W.R. Browne, J.J. McGarvey, and J.G. Vos, Dalton Trans., 2004, 3943.

Ab initio study of the electronic and structural properties of the crystalline polyethyleneimine polymer. G. Herlem and B. Lakard, J. Chem. Phys., 2004, 1209, 376.