Browsing by Author Hush, Noel

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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
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
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
2015Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state modelHush, Noel; McKemmish, Laura; McKenzie, Ross H.; Reimers, Jeffrey R.; Molecular Bioscience; ChemistryBond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model, Physical Chemistry Chemical Physics, vol.17, 38, 2015,pp 24618-24640
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
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
2005Coexistence of multiple conformations in cysteamine monolayers on Au(111)Bilic, Ante; Hush, Noel; Reimers, Jeffrey; Ulstrup, Jens; Zhang, Jingdong; Chemistry; School of Molecular Bioscience; ChemistryCoexistence of multiple conformations in cysteamine monolayers on Au(111), The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol.109,(32),2005,pp 15355-15367
2017Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticlesHush, Noel; Ford, Michael J; Marcuccio, Sebastian M.; Reimers, Jeffrey R.; Ulstrup, Jens; School of Molecular Bioscience (SMB)Competition of van der Waals and chemical forces on gold-sulfur surfaces and nanoparticles, Nature Reviews. Chemistry, vol.1, N/A, 2017,pp 1-12
2014Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on Au(111)Hush, Noel; Ouyang, Runhai; Tang, Chunguang; Ascic, Erhad; Jensen, Palle S.; Mao, Bingwei; Reimers, Jeffrey R.; Tanner, David; Ulstrup, Jens; Yan, Jiawei; Zhang, Jingdong; Molecular Bioscience; Chemistry; ChemistryControlling the stereochemistry and regularity of butanethiol self-assembled monolayers on Au(111), Journal of the American Chemical Society, vol.136, 49, 2014,pp 17087-17094
2017The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transferHush, Noel; Reimers, Jeffrey R.; School of Molecular Bioscience (SMB)The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer, Russian Journal of Electrochemistry, vol.53, 9, 2017,pp 1042-1053
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
2017Diabatic models with transferrable parameters for generalized chemical reactionsHush, Noel; McKemmish, Laura K.; McKenzie, Ross H; Reimers, Jeffrey R.; School of Molecular Bioscience (SMB)Diabatic models with transferrable parameters for generalized chemical reactions, Journal of Physics: Conference Series, vol.833, N/A, 2017,pp 1-23