Citation

If you use GaussSum to obtain results for publication, please cite it as follows:

(a) N. M. O'Boyle, GaussSum 2.1, 2007. Available at http://gausssum.sf.net. (b) N. M. O'Boyle, A. L. Tenderholt and K. M. Langner. J. Comp. Chem., 2007, in press.

Here is a list of some papers that cite GaussSum. Please let me know if you know of any others.

  1. 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.

  2. Photophysical and electrochemical properties of new ortho-metalated complexes of rhodium(III) containing 2,2-dipyridylketone and 2,2-dipyridylamine. An experimental and theoretical study Wei Lin Su, Yu Cheng Yu, Mei Ching Tseng, Shao Pin Wang and Wen Liang Huang Dalton Trans., 2007, 3440.

  3. Photochemical cis-trans Isomerization of cis-(eta6-1,2-Diphenylethene)Cr(CO)3 and the Molecular Structure of trans-(eta6-1,2-Diphenylethene)Cr(CO)3 A. Coleman, S.M. Draper, C. Long, and M.T. Pryce Organometallics, 2007, 26, 4128.

  4. Density Functional Studies on the Effects of Hydrogen Bonding on the Formation of a Charge-Transfer Complex between p-Benzoquinone and 2,6-Dimethoxyphenol Bangal, P. R. J. Phys. Chem. A.; (Article); 2007; 111(25); 5536-5543.

  5. Lone Pair-pi and pi-pi Interactions Play an Important Role in Proton-Coupled Electron Transfer Reactions DiLabio, G. A.; Johnson, E. R. J. Am. Chem. Soc.; (Article); 2007; 129(19); 6199-620

  6. 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.

  7. 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.

  8. 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. Coord. Chem. Rev., 2007, 251, 557.

  9. Theoretical studies on electrochemistry of p-aminophenol Y. Song Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2007, 67, 611.

  10. The electronic and structural properties of nonclassical bicyclic thiophene: Monomer, oligomer and polymer W. Shen, M. Li, R. He, J. Zhang and W. Lei Polymer, 2007, 48, 3912-3918

  11. Spectroscopic and computational studies on self-assembly complexes of bis(pyrrol-2- ylmethyleneamine) ligands linked by alkyl spacers with Cu(II) W. Li, Y. Wang, L. Yang, A. Szeghalmi, Y. Ye, J. Ma, M. Luo, J.-m. Hu and W. Kiefer J. Raman. Spectros., 2007, 38, 483-495.

  12. CO2 Fixation and Transformation by a Dinuclear Copper Cryptate under Acidic Conditions J.-M. Chen, W. W., X.-L. Feng and T.-B. Lu Chemistry - An Asian Journal, 2007, 2, 710-719.

  13. A DFT study of the chemisorption of methoxy on clean and low oxygen precovered Ru(0 0 0 1) surfaces M.N.D.S. Cordeiro, A.S.S. Pinto and J.A.N.F. Gomes Surface Science, 2007, 601, 2473-2485

  14. Syntheses, crystallography and spectroelectrochemical studies of ruthenium azomethine complexes M.Z. Al-Noaimi, H. Saadeh, S.F. Haddad, M.I. El-Barghouthi, M. El-khateeb and R.J. Crutchley Polyhedron, 2007, 26, 3675.

  15. Field-induced conformational changes in bimetallic oligoaniline junctions J.C. Sotelo, L. Yan, M. Wang and J.M. Seminario Phys. Rev. A, 2007, 75, 022511

  16. Density functional theoretical study of Cun, Aln (n = 4-31) and copper doped aluminum clusters: Electronic properties and reactivity with atomic oxygen C. Lacaze-Dufaure, C. Blanc, G. Mankowski and C. Mijoule Surface Science, 2007, 601, 1544-1553

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  21. 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.

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

  23. 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.

  24. 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.

  25. 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.

  26. 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.

  27. 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.

  28. 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.

  29. (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.

  30. 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.

  31. 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.

  32. 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.

  33. 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.