Citation

Ligand-Selective Photodissociation from [Ru(bpy)(4AP)4]2+: a Spectroscopic and Computational Study Luca Salassa, Claudio Garino, Giovanni Salassa, Carlo Nervi, Roberto Gobetto, Carlo Lamberti, Diego Gianolio, Ranieri Bizzarri and Peter J. Sadler Inorg. Chem., 2009, 48 (4), pp 1469-1481

Localised to intraligand charge-transfer states in cyclometalated platinum complexes: an experimental and theoretical study into the influence of electron-rich pendants and modulation of excited states by ion binding David L. Rochester, Stephanie Develay, Stanislav Zali, J. A. Gareth Williams, Dalton Trans., 2009, (10),1728-1741

Synthetic, structural, photophysical and computational studies of -conjugated bis- and tris-1,3,2-benzodiazaboroles and related bis(boryl) dithiophenes Lothar Weber, Vanessa Werner, Mark A. Fox, Todd B. Marder, Stefanie Schwedler, Andreas Brockhinke, Hans-Georg Stammler, Beate Neumann, Dalton Trans., 2009, (8),1339-1351

The Chromophore Structure of the Cyanobacterial Phytochrome Cph1 As Predicted by Time-Dependent Density Functional Theory Ricardo A. Matute and Renato Contreras, Guillermo Prez-Hernndez and Leticia Gonzlez J. Phys. Chem. B, 2008, 112 (51), pp 16253-16256

Comparison of adsorption mechanism on colloidal silver surface of alafosfalin and its analogs Journal of Raman Spectroscopy Edyta Podstawka, Marcin Andrzejak, Pawelstrok Kafarski, Leonard M. Proniewicz Volume 39, Issue 9, Date: September 2008, Pages: 1238-1249

Computational and Spectroscopic Studies of New Rhenium(I) Complexes Containing Pyridylimidazo[1,5-a]pyridine Ligands: Charge Transfer and Dual Emission by Fine-Tuning of Excited States Luca Salassa, Claudio Garino, Andrea Albertino, Giorgio Volpi, Carlo Nervi, Roberto Gobetto and Kenneth I. Hardcastle Organometallics, 2008, 27 (7), pp 1427-1435

A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphine and Free-Base N-Confused Tetraphenylporphyrin Shubham Vyas, Christopher M. Hadad and David A. Modarelli J. Phys. Chem. A, 2008, 112 (29), pp 6533-6549

Determination of Absolute Configuration of Chiral Hemicage Metal Complexes Using Time-Dependent Density Functional Theory Frederick J. Coughlin, Karl D. Oyler, Robert A. Pascal, Jr., and Stefan Bernhard Inorg. Chem., 2008, 47 (3), pp 974-979

Effect of an aliphatic spacer group on the adsorption mechanism of phosphonodipeptides containing N-terminal glycine on the colloidal silver surface Journal of Raman Spectroscopy Volume 39, Issue 10, Date: October 2008, Pages: 1396-1407 Edyta Podstawka, Pawelstrok Kafarski, Leonard M. Proniewicz

Effect of an aliphatic spacer group on the adsorption mechanism on the colloidal silver surface of L-proline phosphonodipeptides Journal of Raman Spectroscopy Edyta Podstawka, Pawelstrok Kafarski, Leonard M. Proniewicz Volume 39, Issue 12, Date: December 2008, Pages: 1726-1739

Electronic structure and reactivity analysis for a set of Zn-chelates with substituted 8-hydroxyquinoline ligands and their application in OLED Ricardo Vivas-Reyes, Francisco Nunez-Zarur, Emiliano Martinez Organic Electronics, Volume 9, Issue 5, October 2008, Pages 625-634

A laser flash photolysis, matrix isolation, and DFT investigation of (?6-C6H5Y)Cr(CO)3 (Y = NH2, OCH3, H, CHO, or CO2CH3) Mohammed A.H. Alamiry, Peter Brennan, Conor Long, Mary T. Pryce, Journal of Organometallic Chemistry, Volume 693, Issue 17, 15 August 2008, Pages 2907-2914

Mechanism of Forster-type hopping of charge transfer and excitation energy transfer along blocked oligothiophenes by Si-atoms Yong Ding, Xiangsi Wang, Fengcai Ma Chemical Physics, Volume 348, Issues 1-3, 2 June 2008, Pages 31-38

Mechanism of Ligand Photodissociation in Photoactivable [Ru(bpy)2L2]2+ Complexes: A Density Functional Theory Study Luca Salassa, Claudio Garino, Giovanni Salassa, Roberto Gobetto and Carlo Nervi J. Am. Chem. Soc., 2008, 130 (29), pp 9590-9597

Nature of Charge Carriers in Long Doped Oligothiophenes: The Effect of Counterions Natalia Zamoshchik, Ulrike Salzner and Michael Bendikov J. Phys. Chem. C, 2008, 112 (22), pp 8408-8418

Photoinduced Se?C Insertion Following Photolysis of (?5-C4H4Se)Cr(CO)3. A Picosecond and Nanosecond Time-Resolved Infrared, Matrix Isolation, and DFT Investigation Peter Brennan, Michael W. George, Omar S. Jina, Conor Long, Jennifer McKenna, Mary T. Pryce, Xue-Zhong Sun and Khuong Q. Vuong Organometallics, 2008, 27 (15), pp 3671-3680

Quantum chemical studies on the potentially important imidates Tarek M. El-Gogary Journal of Molecular Structure: THEOCHEM, Volume 861, Issues 1-3, 30 July 2008, Pages 62-67

Reversible Intramolecular C?C Bond Formation/Breaking and Color Switching Mediated by a N,C-Chelate in (2-ph-py)BMes2 and (5-BMes2-2-ph-py)BMes2 Ying-Li Rao, Hazem Amarne, Shu-Bin Zhao, Theresa M. McCormick, Sanela Marti, Yi Sun, Rui-Yao Wang and Suning Wang J. Am. Chem. Soc., 2008, 130 (39), pp 12898-12900

Ruthenium-carbonyl complexes of 1-alkyl-2-(arylazo)imidazoles: Synthesis, structure, spectra and redox properties T.K. Mondal, S.K. Sarker, P. Raghavaiah, C. Sinha Polyhedron, Volume 27, Issue 13, 10 September 2008, Pages 3020-3028

Spectroscopic and theoretical studies on axial coordination of bis(pyrrol-2-ylmethyleneamine)phenyl complexes Jia-Mei Chen, Wen-Juan Ruan, Liang Meng, Feng Gao, Zhi-Ang Zhu Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 71, Issue 1, 1 November 2008, Pages 191-198

Structural Properties of l-X-l-Met-l-Ala Phosphonate Tripeptides: A Combined FT-IR, FT-RS, and SERS Spectroscopy Studies and DFT Calculations Edyta Podstawka, Pawe? Kafarski and Leonard M. Proniewicz J. Phys. Chem. A, 2008, 112 (46), pp 11744-11755

Structures and Bonding on a Colloidal Silver Surface of the Various Length Carboxyl Terminal Fragments of Bombesin Edyta Podstawka, Yukihiro Ozaki and Leonard M. Proniewicz Langmuir, 2008, 24 (19), pp 10807-10816

Structure?Property Relationships of Polyselenoethers [?(CH2)ySe?]x (y = 1, 2, and 3) and Related Polyethers and Polysulfides Yuji Sasanuma, Akinori Watanabe and Kenta Tamura J. Phys. Chem. B, 2008, 112 (32), pp 9613-9624

Structure, spectra and electrochemistry of ruthenium-carbonyl complexes of naphthylazoimidazole Inorganica Chimica Acta, Volume 361, Issue 8, 2 June 2008, Pages 2431-2438 Tapan Kumar Mondal, Joydev Dinda, Jack Cheng, Tian-Huey Lu, Chittaranjan Sinha

Structure, Stereodynamics and Absolute Configuration of the Atropisomers of Hindered Arylanthraquinones Lodovico Lunazzi, Michele Mancinelli and Andrea Mazzanti J. Org. Chem., 2009, 74 (3), pp 1345-1348

Synthesis, Separation, and Circularly Polarized Luminescence Studies of Enantiomers of Iridium(III) Luminophores Frederick J. Coughlin, Michael S. Westrol, Karl D. Oyler, Neal Byrne, Christina Kraml, Eli Zysman-Colman, Michael S. Lowry and Stefan Bernhard Inorg. Chem., 2008, 47 (6), pp 2039-2048

Theoretical analysis on the electronic structures and properties of PPV fused with electron-withdrawing unit: Monomer, oligomer and polymer Yangwu Fu, Wei Shen, Ming Li Polymer, Volume 49, Issue 10, 13 May 2008, Pages 2614-2620

Computational Study of Iron(II) Systems Containing Ligands with Nitrogen Heterocyclic Groups R. A. Kirgan and D. P. Rillema J. Phys. Chem. A, 2007, 111 (50), pp 13157-13162

Electronic Spectroscopy of Nonalternant Hydrocarbons Inside Helium Nanodroplets Ozgur Birer, Paolo Moreschini, Kevin K. Lehmann, and Giacinto Scoles J. Phys. Chem. A, 2007, 111 (49), pp 12200-12209

Spectroscopic and Computational Studies of a Ru(II) Terpyridine Complex: The Importance of Weak Intermolecular Forces to Photophysical Properties Claudio Garino, Roberto Gobetto, Carlo Nervi, Luca Salassa, Edward Rosenberg, J. B. Alexander Ross, Xi Chu, Kenneth I. Hardcastle, and Cristiana Sabatini Inorg. Chem., 2007, 46 (21), pp 8752-8762

Influence of the Substituted Side Group on the Molecular Structure and Electronic Properties of TPP and Related Implications on Organic Zeolites Use Godefroid Gahungu, Bin Zhang, and Jingping Zhang J. Phys. Chem. B, 2007, 111 (19), pp 5031-5033

Syntheses and structures of mononuclear lutetium imido complexes with very short Lu-N bonds Tarun K. Panda, Soren Randoll, Cristian G. Hrib, Peter G. Jones, Thomas Bannenberg, Matthias Tamm, Chem. Commun., 2007, (47),5007-5009

A DFT/TDDFT study of the structural and spectroscopic properties of Al(III) complexes with 4-nitrocatechol in acidic aqueous solution Jean-Paul Cornard, Christine Lapouge, Jean-Claude Merlin Chemical Physics, Volume 340, Issues 1-3, 9 November 2007, Pages 273-282

Adsorption mechanism of physiologically active l-phenylalanine phosphonodipeptide analogues: Comparison of colloidal silver and macroscopic silver substrates E. Podstawka, A. Kudelski, L.M. Proniewicz Surface Science, Volume 601, Issue 21, 1 November 2007, Pages 4971-4983

Theoretical studies on electrochemistry of p-aminophenol Yuanzhi Song Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Volume 67, Issues 3-4, July 2007, Pages 611-618

Intramolecular hydrogen bonding and photoinduced intramolecular proton and electron transfer in 2-(2'-hydroxyphenyl)benzothiazole Dongjie Sun, Jinghai Fang, Guanghua Yu, Fengcai Ma Journal of Molecular Structure: THEOCHEM, Volume 806, Issues 1-3, 31 March 2007, Pages 105-112

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) Andrea Albertino, Claudio Garino, Simona Ghiani, Roberto Gobetto, Carlo Nervi, Luca Salassa, Edward Rosenberg, Ayesha Sharmin, Guido Viscardi, Roberto Buscaino, Gianluca Croce, Marco Milanesio Journal of Organometallic Chemistry, Volume 692, Issue 6, 15 February 2007, Pages 1377-1391

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.

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.

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.

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.

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

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

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

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

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.

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.

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

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.

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

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

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, 120, 9376.