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Issue DateTitleAuthor(s)Citation
2010Accurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragmentsHush, Noel; Reimers, Jeffrey; Wohlthat, Soren; Molecular Bioscience; Chemistry; ChemistryAccurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragments, Physical Review B (Condensed Matter and Materials Physics), vol.81, 19, 2010,pp 195125-1-195125-8
2002Adsorption of ammonia on the gold (111) surfaceBilic, Ante; Hush, Noel; Reimers, Jeffrey; Hafner, Jurgen; Chemistry; Chemistry; ChemistryAdsorption of ammonia on the gold (111) surface, Journal of Chemical Physics, vol.116,(20),2002,pp 8981-8987
2006Adsorption of benzene on copper, silver, and gold surfacesBilic, Ante; Hush, Noel; Reimers, Jeffrey; Ford, Michael; Hoft, Rainer; Chemistry; Chemistry; ChemistryAdsorption of benzene on copper, silver, and gold surfaces, Journal of Chemical Theory and Computation, vol.2,(4),2006,pp 1093-1105
2002Adsorption of pyridine on the gold(111) surface: Implications for "alligator clips" for molecular wiresBilic, Ante; Hush, Noel; Reimers, Jeffrey; Chemistry; Chemistry; ChemistryAdsorption of pyridine on the gold(111) surface: Implications for "alligator clips" for molecular wires, Journal of Physical Chemistry B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.106,(26),2002,pp 6740-6747
2004Adsorption Sites Of Maleic Anhydride On Si(100) Revisited: Inter- Versus Intra-Row AttachmentBilic, Ante; Hush, Noel; Reimers, Jeffrey; Hofer, W A; Chemistry; School of Molecular Bioscience; ChemistryAdsorption Sites Of Maleic Anhydride On Si(100) Revisited: Inter- Versus Intra-Row Attachment, Chemical Physics Letters, vol.385,(38508),2004,pp 341-344
2009Alkyl Chain Control of the Formation of Self-Assembled Monolayers, Iridescent Microrods and Crystals of Alkylporphyrins of Potential Use in PhotonicsCanning, John; Chin, Yiing; Crossley, Maxwell; Huyang, George; Jensen, Paul; Khoury, Tony; Reimers, Jeffrey; Sum, Tze; Chemistry; Key Centre - Microscopy; Chemistry; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryAlkyl Chain Control of the Formation of Self-Assembled Monolayers, Iridescent Microrods and Crystals of Alkylporphyrins of Potential Use in Photonics, Proceedings of the Australasian Conference on Optics, Lasers and Spectroscopy and Australian Conference on Optical Fibre Technology in association with the International Workshop on Dissipative Solitons (ACOLS ACOFT DS2009), vol.N/A,(),2009,pp 535-536
2014An analytical data inversion method for magnetic circular dichroism spectra dominated by the "B-term"Reimers, Jeffrey; Krausz, Elmars; ChemistryAn analytical data inversion method for magnetic circular dichroism spectra dominated by the "B-term", Physical Chemistry Chemical Physics, vol.16, 6, 2014,pp 2315-2322
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
2003The appropriateness of density-functional theory for the calculation of molecular electronics propertiesBilic, Ante; Cai, Zhengli; Hush, Noel; Reimers, Jeffrey; Chemistry; Chemistry; Chemistry; ChemistryThe appropriateness of density-functional theory for the calculation of molecular electronics properties, Annals of the New York Academy of Sciences, vol.1006,(N/A),2003,pp 235-251
2013Assignment of the Q-bands of the chlorophylls: Coherence loss via Qx - Qy mixingCai, Zhengli; Reimers, Jeffrey; Freiberg, Arvi; Kobayashi, Rika; Krausz, Elmars; Ratsep, Margus; Chemistry; ChemistryAssignment of the Q-bands of the chlorophylls: Coherence loss via Qx - Qy mixing, Scientific Reports, vol.3, N/A, 2013,pp 1-8
2007Assignment of the Qy absorption spectrum of photosystem-I from thermosynechococcus elongatus based on CAM-B3LYP calculations at the PW91-optimized protein structureCanfield, Peter; Dahlbom, Mats; Hush, Noel; Reimers, Jeffrey; Yin, Shiwei; Kobayashi, Rika; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryAssignment of the Qy absorption spectrum of photosystem-I from thermosynechococcus elongatus based on CAM-B3LYP calculations at the PW91-optimized protein structure, The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.111,(33),2007,pp 9923-9930
2011Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic GraphiteChin, Yiing; Crossley, Maxwell; Hush, Noel; Panduwinata, Dwi; Reimers, Jeffrey; Sintic, Maxine; Sum, Anthony (Tze Jing); Chemistry; Chemistry; Molecular Bioscience; Chemistry; Chemistry; Chemistry; ChemistryAtomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite, Journal of Physical Chemistry Letters, vol.2, 2, 2011,pp 62-66
2002An Atomistic Approach to Conduction Between Nanoelectrodes Through a Single MoleculeHush, Noel; Lambropoulos, Nicholas; Reimers, Jeffrey; Shapley, Warwick; Chemistry; Chemistry; Chemistry; ChemistryAn Atomistic Approach to Conduction Between Nanoelectrodes Through a Single Molecule, Annals of the New York Academy of Sciences, vol.960,(MOLECULAR ELECTRONICS II),2002,pp 100-130
2004An Azanorbornadiene Anchor For Molecular-Level Construction On Silicon(100)Bilic, Ante; Crossley, Maxwell; Hush, Noel; Reimers, Jeffrey; Foley, Edward T; Hersam, Mark; Michl, Josef; Wang, Bing; Zheng, Xiaolai; Chemistry; Chemistry; School of Molecular Bioscience; ChemistryAn Azanorbornadiene Anchor For Molecular-Level Construction On Silicon(100), Nanotechnology, vol.15,(3),2004,pp 324-332
2002Binding to gold(0): Accurate computational methods with application to AuNH3Hush, Noel; Lambropoulos, Nicholas; Reimers, Jeffrey; Chemistry; Chemistry; ChemistryBinding to gold(0): Accurate computational methods with application to AuNH3, Journal of Chemical Physics, vol.116,(23),2002,pp 10277-10286
2011Chain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfacesHush, Noel; Reimers, Jeffrey; Chi, Qijin; Ulstrup, Jens; Wang, Yun; Zhang, Jingdong; Molecular Bioscience; ChemistryChain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfaces, Journal of the American Chemical Society, vol.133, 38, 2011,pp 14856-14859
2012Challenges for the accurate simulation of anisotropic charge mobilities through organic molecular crystals: The beta phase of mer-tris(8-hydroxyquinolinato)aluminum(III) (Alq3) crystalReimers, Jeffrey; Li, Lanlan; Yang, Yongmei; Yin, Shiwei; ChemistryChallenges for the accurate simulation of anisotropic charge mobilities through organic molecular crystals: The beta phase of mer-tris(8-hydroxyquinolinato)aluminum(III) (Alq3) crystal, The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, vol.116, 28, 2012,pp 14826-14836
2006Charge delocalization in the special-pair radical cation of mutant reaction centers of Rhodobacter sphaeroides from stark spectra and nonadiabatic spectral simulationsDahlbom, Mats; Hush, Noel; Reimers, Jeffrey; Boxer, Steven G.; Kanchanawong, Pakorn; Treynor, Thomas; Chemistry; Chemistry; ChemistryCharge delocalization in the special-pair radical cation of mutant reaction centers of Rhodobacter sphaeroides from stark spectra and nonadiabatic spectral simulations, The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.110,(37),2006,pp 18688-18702
2010Chemical analysis of the superatom model for sulfur-stabilized gold nanoparticlesReimers, Jeffrey; Wang, Yun; Cankurtaran, Burak; Ford, Michael; Chemistry; ChemistryChemical analysis of the superatom model for sulfur-stabilized gold nanoparticles, Journal of the American Chemical Society, vol.132, 24,pp 8378-8384
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
Showing results 1 to 20 of 101  next >