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Issue DateTitleAuthor(s)Citation
2007The Green's function density functional tight-binding (gDFTB) method for molecular electronic conductionBilic, Ante; Hush, Noel; Reimers, Jeffrey; Solomon, Gemma; Di Carlo, Aldo; Frauenheim, Thomas; Gagliardi, Alessio; Pecchia, Alessandro; Chemistry; Molecular & Microbial Bioscien; Chemistry; ChemistryThe Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.111,(26),2007,pp 5692-5702
2006Density-functional geometry optimization of the 150 000-atom photosystem-I trimerCanfield, Peter; Dahlbom, Mats; Hush, Noel; Reimers, Jeffrey; Chemistry; Chemistry; School of Molecular Bioscience; ChemistryDensity-functional geometry optimization of the 150 000-atom photosystem-I trimer, Journal of Chemical Physics, vol.124,(2),2006,pp 024301-1-024301-15
2007Theoretical exploration of the potential energy surface of the HOI right arrow HIO isomerization reactionMackie, John; Dlugogorski, Bogdan Z.; Kennedy, Eric M.; Sun, Qiao; ChemistryTheoretical exploration of the potential energy surface of the HOI right arrow HIO isomerization reaction, Chemical Physics Letters, vol.436,(1-3),2007,pp 68-74
2007Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing moleculesCai, Zhengli; Lopez, Philip; Reimers, Jeffrey; Cui, Qiang; Elstner, Marcus; Chemistry; Chemistry; ChemistryApplication of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules, The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol.111,(27),2007,pp 5743-5750
2008Control of the site and potential of reduction and oxidation processes in pi-expanded quinoxalinoporphyrinsCai, Zhengli; Crossley, Maxwell; McDonald, James; Reimers, Jeffrey; Sintic, Paul; E, Wenbo; Kadish, Karl M; Ou, Zhongping; Shao, Jianguo; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryControl of the site and potential of reduction and oxidation processes in pi-expanded quinoxalinoporphyrins, Physical Chemistry Chemical Physics, vol.10,(4),2008,pp 515-527
2008Modeling the Vibronic Spectra of Transtion Metal Complexes: The Ligand-Field Spectrum of [PtCI(4)](2-)Bridgeman, Adam; ChemistryModeling the Vibronic Spectra of Transtion Metal Complexes: The Ligand-Field Spectrum of [PtCI(4)](2-), Inorganic Chemistry, vol.47,(11),2008,pp 4817-4825
2007Formation of gold - methanethiyl self-assembled monolayersHush, Noel; Reimers, Jeffrey; Wang, Yun; Chemistry; Chemistry; ChemistryFormation of gold - methanethiyl self-assembled monolayers, Journal of the American Chemical Society, vol.129,(47),2007,pp 14532-14533
2007Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional TheoryHush, Noel; Reimers, Jeffrey; Wang, Yun; Gironcoli, Stefano de; Molecular & Microbial Bioscien; Chemistry; ChemistrySuccessful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory, Journal of the American Chemical Society, vol.129,(34),2007,pp 10402-10407
2007Chemisorbed and physisorbed structures for, 1,10-phenanthroline and dipyrido[3,2-a:2',3'-c]phenazine on Au(111)Bilic, Ante; Blake, Iain; Cafe, Peter; Crossley, Maxwell; Larsen, Allan; Reimers, Jeffrey; Yang, Wenrong; Ulstrup, Jens; Wackerbarth, Hainer; Zhang, Jingdong; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; Electron MicroscopeChemisorbed and physisorbed structures for, 1,10-phenanthroline and dipyrido[3,2-a:2',3'-c]phenazine on Au(111), The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, vol.111,(46),2007,pp 17285-17296
2007Pressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction centerDahlbom, Mats; Hush, Noel; Reimers, Jeffrey; Freiberg, Arvi; Leiger, Kristjan; Chemistry; Molecular & Microbial Bioscien; ChemistryPressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction center, Journal of Chemical Physics, vol.126,(21),2007,pp 215102-1-215102-13