2007

""The Lowest Singlet (n,pi*) and (pi,pi*) Excited States of the Hydrogen-Bonded Complex between Water and Pyrazine" Cai, Zheng-Li and Reimers, J. R. J. Chem. Phys. A 2007 111, 954-962. DOI: 10.1021/jp0658142

2006

"Functionalization of semiconductor surfaces by organic layers" Bilic, A.; Reimers, J. R.; Hush, N. S. In Properties of Single Organic Molecules on Crystal Surfaces; Hofer, W. A., Ed.; World Scientific: Singapore, 2006; p 333-60.

"Density-functional geometry optimization of the 150000-atom photosystem-I trimer" Canfield, P.; Dahlbom, M. G.; Hush, N. S.; Reimers, J. R. J. Chem. Phys. 2006 124,  024301/1-15. DOI: 10.1063/1.2148956

"Density-functional theory for charge-transfer: the nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations" Cai, Z. -L.; Crossley, M. J.; Reimers, J. R.; Kobayashi, R.; Amos, R. D. J. Phys. Chem. B 2006 110, 15624-32.DOI: 10.1021/jp063376t

"Understanding the inelastic electron tunnelling spectra of alkanedithiols on gold" Solomon, G. C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2006 124. DOI: 10.1063/1.2166362

"The Molecules and Methods of Chemical, Biochemical and Nanoscale Electron Transfer, Part 1 in Honour of Noel S. Hush on his 80th Birthday. Reimers, J. R.; Ulstrup, J.; Meyer, T. J.; Solomon, G. C.; Editors Chem. Phys. 2006, 324, 1. DOI: 10.1016/j.chemphys.2006.03.001

"The Molecules and Methods of Chemical, Biochemical and Nanoscale Electron Transfer, Part 2 in Honour of Noel S. Hush on his 80th Birthday. Reimers, J. R.; Ulstrup, J.; Meyer, T. J.; Solomon, G. C.; Editors Chem. Phys. 2006, 326,1. DOI: 10.1016/j.chemphys.2006.03.002

"Incoherent tunneling and heat dissipation in molecular bridges" Pecchia, A.; Gagliardi, A.; Solomon, G.; Di Carlo, A.; Frauenheim, T.; Reimers, J. R. Journal of Physics: Conference Series 2006, 35, 349. DOI: 10.1088/1742-6596/35/1/032

"Physically based molecular device model in a transient circuit simulator" Kriplani, N. M.; Nackashi, D. P.; Amsinck, C. J.; Di Spigna, N. H.; Steer, M. B.; Franzon, P. D.; Rick, R. L.; Solomon, G. C.; Reimers, J. R. J. Chem. Phys. 2006, 326, 188. DOI: 10.1016/j.chemphys.2006.03.003

"Adsorption of benzene on copper, silver, and gold surfaces" Bilic, A.; Reimers, J. R.; Hush, N. S.; Hoft, R. C.; Ford, M. J. J. Chem. Theory and Comput. 2006, 2, 1093. DOI: 10.1021/ct050237t

“Charge Delocalization in the Special-Pair Radical Cation of Mutant Reaction Centers of Rhodobacter sphaeroides from Stark Spectra and Nonadiabatic Spectral Simulations.” Kanchanawong, Pakorn; Dahlbom, Mats G.; Treynor, Thomas P.; Reimers, Jeffrey R.; Hush, Noel S.; Boxer, Steven G. J. Phys. Chem. B 2006, 110, 18688. DOI: 10.1021/jp0623894

"Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements" Solomon, Gemma C.; Gagliardi, Alessio; Pecchia, Alessandro; Frauenheim, Thomas; Di Carlo, Aldo; Reimers, Jeffrey R.; Hush, Noel S. Nano Lett. 2006, 6, 2431. DOI: 10.1021/nl0614516

2005

"The structure, energetics, and nature of the chemical bonding of phenylthiol adsorbed on the Au(111) surface: implications for density functional calculations of molecular electronic conduction" Bilic, A.; Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2005, 122, 094708. DOI:10.1063/1.1850455

"A priori evaluation of the solvent contribution to the reorganization energy accompanying intramolecular electron transfer: Predicting the nature of the Creutz-Taube ion" Reimers, J. R.; Cai, Z.; Hush, N. S.; Chem. Phys 2005, 319 39-51. DOI:10.1016/j.chemphys.2005.06.039

"Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations" Solomon, G. C.; Reimers, J. R.; Hush, N. S.; J. Chem. Phys 2005, 122, 224502. DOI:10.1063/1.1926280

"First Singlet (n,ð*) Excited State of Hydrogen-Bonded Complexes between Water and Pyrimidine" Cai, Z.; Reimers, J. R.; J. Phys. Chem 2005, 109 1576-1586 DOI: 10.1021/jp020552z

"Coexistence of Multiple Conformations in Cysteamine Monolayers on Au(111)" Zhang, J.; Bilic, A.; Reimers, J. R.; HUsh, N. S.; Ulstrup, J.; J. Phys Chem 2005, 109, 15355-15367 DOI: 10.1021/jp050797m

"Successes and failures of time-dependent density functional theory for the low-lying excited states of chlorophylls" Dahlbom, M. G.; Reimers, J. R.; Mol. Phys 2005, 103, 1057-1065.

"Multicomponent Organic Solar Cells" Dastoor, P. C.; McNeill, C. J.; Frohne, H.; Crossley, M. J.; Reimers, J. R.; Hush, N.; Blake, I. M; Officer, D. L.; Belcher, W. J.; Thordarson, P.; International Patent, PCT Int. WO2005106965.

"The first singlet (n,pi*) excited state of hydrogen bonded complexes between water and pyrimidine" Cai, Z. L.; Reimers, J. R. J. Phys. Chem. A 2005, 109, 1576-86. DOI: 10.1021/jp048309i

2004

"Electronic coupling and energy transfer dynamics in the oxidized primary electron donor of the bacterial reaction centre" Jordanides, X. J.; Scholes, G. D.; Shapley, W. A.; Reimers, J. R.; Fleming, G. R. J. Phys. Chem. 2004, 108, 1753-65. DOI: 10.1021/jp036516x

"An azanorbornadiene anchor for molecular level construction on silicon(100)" Wang, B.; Zheng, X.; Michl, J.; Foley, E. T.; Hersam, M. C.; Bilic, A.; Crossley, M. J.; Reimers, J. R.; Hush, N. S. Nanotechnology 2004, 15, 324-32. DOI: 10.1088/0957-4484/15/3/016

"Adsorption sites of maleic anhydride on Si(100) revisited: inter row versus intra row attachment" Bilic, A.; Reimers, J. R.; Hofer, W. A.; Hush, N. S. Chem. Phys. Letts. 2004, 385, 341-4. DOI: 10.1016/j.cplett.2003.12.057

"Dissociated water on Si(001): relation between STM topography and actual geometry" Bilic, A.; Reimers, J. R.; Hush, N. S. Surf. Rev. Letts. 2004, 11, 185-90. DOI: 10.1142/s0218625x04006049

"Hamiltonian operators including both symmetric and antisymmetric vibrational modes for vibronic coupling and intervalence charge transfer applications" Reimers, J. R.; Hush, N. S. Chem. Phys. 2004, 299, 79-82. DOI: 10.1016/j.chemphys.2003.12.010

"A unified description of the electrochemical, charge distribution, and spectroscopic properties of the special pair radical cation in bacterial photosynthesis" Reimers, J. R.; Hush, N. S. J. Am. Chem. Soc. 2004, 126, 4132-44. DOI: 10.1021/ja036883m

"Flanged nanotube electrode junctions" Lambropoulos, N. A.; Reimers, J. R.; Hush, N. S. Nanotechnology 2004, 15, 1226-32. DOI: 10.1088/0957-4484/15/9/020

"Explanation of the anomolous complexation of Silver(I) with ammonia in terms of the poor affinity of the ion for water" Antolovich, M.; Lindoy, L. F.; Reimers, J. R. J. Phys. Chem. A 2004, 108, 8434-8. DOI: 10.1021/jp0495545

"Single Molecule Conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches" Solomon, G. C.; Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2004, 121, 6615-27. DOI: 10.163/1.1791011

"Molecular Electronics: From basic chemical principles to photosynthesis to steady state through molecule conductivity to computer architectures" Reimers, J. R.; Bilic , A.; Cai, Z. L.; Dahlbom, M.; Lambropoulos, N. A.; Solomon, G. C.; Crossley, M. J.; Hush, N. S. Aust. J. Chem. 2004, 57, 1133-8. DOI: 10.1071/ch04132

"Wavepacket propagation using time sliced semiclassical initial value methods" Wallace, B. B.; Reimers, J. R. J. Chem. Phys. 2004, 121, 12208-14. DOI: 10.1063/1.1825999

2003

"Singlet and triplet valence excited states of pyrimidine" Fischer, G.; Cai, Z. L.; Reimers, J. R.; Wormell, P. J. Phys. Chem. B 2003, 107, 3093- 106.

"Examination of the photophysical processes of chlorophyll d leading to a clarification of proposed uphill-energy transfer processes in cells of Acaryochloris marina" Nieuwenburg, P.; Clarke, R. J.; Cai, Z. L.; Chen, M.; Larkum, A. W. D.; Cabral, N.; Ghiggino, K. P.; Reimers, J. R. Photochem. Photobio. 2003, 77, 628-37.

"Modelling the bacterial photosynthetic reaction centre 5. Assignment of the electronic transition observed at 2200 cm 1 in the special pair radical cations of as a SHOMO to HOMO transition" Reimers, J. R.; Shapley, W. A.; Hush, N. S. J. Chem. Phys. 2003, 119, 3240-8.

"Modelling the bacterial photosynthetic reaction centre 6. Use of density functional theory to determine the nature of the vibronic coupling between the four lowest energy electronic states of the special pair radical cation" Reimers, J. R.; Shapley, W. A.; Rendell, A. P.; Hush, N. S. J. Chem. Phys. 2003, 119, 3249-61.

"Modelling the bacterial photosynthetic reaction centre 7. Full simulation of the intervalence hole-transfer absorption spectrum of the special pair radical cation" Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2003, 3262-77.

"Synthesis and physical properties of biquinoxalinyl bridged bis porphyrins: models for aspects of Photosynthetic Reaction Centres" Crossley, M. J.; Sintic, P. J.; Walton, R.; Reimers, J. R. Org. Biomol. Chem. 2003, 1, 2777-87.

"Modelling the adsorption of norbornadiene on the Silicon(001) surface; the predominance of non-[2+2]-cycloaddition products" Bilic, A.; Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2003, 119, 1115-26

"Inter Porphyrin Coupling: Rotation Modulation of Inter Ring Coupling in a Micro-Oxo-Silicon Phthalocyanine Dimer " Binstead, R. A.; Reimers, J. R.; Hush, N. S. Chem. Phys. Letts. 2003, 378, 654-9.

"The appropriateness of density functional theory for calculations of molecular electronic properties" Reimers, J. R.; Cai, Z. L.; Bilic, A.; Hush, N. S. Ann. N.Y. Acad. Sci. 2003, 1006, 235-51

Reimers, J. R.; Picconatto, C. A.; Ellenbogen, J. C.; Shashidhar, R., Ed. Molecular Electronics III; New York Acad. Sci.: New York, 2003.

2002

"An atomistic approach to conduction between nanoelectrodes through a single molecule" Reimers, J. R.; Shapley, W. A.; Lambropoulos, N. A.; Hush, N. S. Ann. N.Y. Acad. Sci. 2002, 960, 100-30.

"Accurate computational methods for gold ligand complexes: application to AuNH3" Lambropoulos, N. A.; Reimers, J. R.; Hush, N. S. J. Chem. Phys. 2002, 116, 10277-86.

"Adsorption of ammonia on the gold (111) surface" Bilic, A.; Reimers, J. R.; Hush, N. S.; Hafner, J. J. Chem. Phys. 2002, 116, 8981-7.

"INDO/S parameters for gold" Shapley, W. A.; Reimers, J. R.; Hush, N. S. Int. J. Quant. Chem. 2002, 90, 424 38.

"Adsorption of pyridine on the gold(111) surface: implications for molecular "alligator clips"" Bilic, A.; Reimers, J. R.; Hush, N. S. J. Phys. Chem. B 2002, 106, 6740 7.

"Switchable Electronic Coupling in Oligoporphyrin Molecular Wires Examined Through the Measurement and Assignment of Electronic Absorption Spectra" Sendt, K.; Johnston, L. A.; Hough, W. A.; Crossley, M. J.; Hush, N. S.; Reimers, J. R. J. Am. Chem. Soc. 2002, 124, 9299 309.

"Failure of Time Dependent Density Functional Theory for Large Extended ? Systems" Cai, Z. L.; Sendt, K.; Reimers, J. R. J. Chem. Phys.2002, 117, 5543 9.

"The first singlet (n,pi*) and (pi,pi*) excited states of pyridine:water" Cai, Z. L.; Reimers, J. R. J. Phys. Chem. A 2002, 106, 8769 78.

"Inter Porphyrin Coupling: How Strong Should it be for Molecular Electronics Applications?" Reimers, J. R.; Hush, N. S.; Crossley, M. J. J. Porph. Phthalo. 2002, 6, 795-805.

2001

"Macrocyclic ligand design. X ray, DFT, and solution studies of the effect of N methylation and N benzylation of 1,4,10,13 tetraoxa 7,16 diazacyclooctadecane on its affinity for selected transition and post transition metal ions" Hambley, T. W.; Lindoy, L. F.; Reimers, J. R.; Turner, P.; Wei, G.; Widmer Cooper, A. N. J. Chem. Soc. Dalton Trans. 2001, 614 21.

"The effects of alkylation on N and O donor atoms on their strength of coordination to Ag(I)" Widmer Cooper, A. N.; Lindoy, L. F.; Reimers, J. R. J. Phys. Chem. A 2001 105; 6567 74

"The need for quantum mechanical treatment of capacitance and related properties of nanoelectrodes" Reimers, J. R.; Hush, N. S. J. Phys. Chem. B 2001, 105, 8979 88.

"Modelling the bacterial photosynthetic reaction centre 4. The structural, electrochemical, and hydrogen bonding properties of 22 mutants of Rhodobacter sphaeroides" Hughes, J. M.; Hutter, M. C.; Reimers, J. R.; Hush, N. S. J. Am. Chem. Soc. 2001, 123, 8550 63.

"A practical method for the use of curvilinear coordinates in calculations of normal mode projected displacements and Duschinsky rotation matrices for large molecules" Reimers, J. R. J. Chem. Phys. 2001, 115, 9103 9.

"Unifying ENDOR, electrochemical, and FTIR spectroscopic results for the Special Pair radical cation in bacterial photosynthesis" Reimers, J. R.; Rendell, A. P.; Hush, N. S. PS2001 Proceedings: 12th Int. Cong. on Photosynthesis; CSIRO: Melbourne, 2001 http://www.publish.csiro.au/ps2001.

"Properties of M197, M160, M202, L131, and L166 mutants from QM/MM optimized structures of Rhodobacter Sphaeroides" Hush, N. S.; Hughes, J. M.; Hutter, M. C.; Reimers, J. R. PS2001 Proceedings: 12th Int. Cong. on Photosynthesis; CSIRO: Melbourne, 2001 http://www.publish.csiro.au/ps2001.

2000

"Application of time dependent density functional theory to the 3?u first excited state of H2" Cai, Z. L.; Reimers, J. R. J. Chem. Phys. 2000, 112, 527 30.

"Formalism, analytical model, and a priori Green's function based calculations of the current voltage characteristics of molecular wires" Hall, L. E.; Reimers, J. R.; Hush, N. S.; Silverbrook, K. J. Chem. Phys. 2000, 112, 1510 1521.

"The nature of the special pair radical cation in bacterial photosynthesis" Reimers, J. R.; Hutter, M. C.; Hughes, J. M.; Hush, N. S. Int. J. Quant. Chem. 2000, 80, 1224 43.

"Modelling the bacterial photosynthetic reaction centre 3. Interpretation of the effects of site directed mutagenesis on the special pair mid point potential" Reimers, J. R.; Hughes, J. M.; Hush, N. S. Biochemistry 2000, 39,16185 9.

"Solvent effects on the electronic spectra of transition metal complexes" Hush, N. S.; Reimers, J. R. Chem. Rev. 2000, 100, 775 86.

"Tautomerization of nucleobase model compounds: the 4 pyridinol and 4(1H) pyridinol monomers and their dimers" Reimers, J. R.; Hall, L. E.; Hush, N. S. J. Phys. Chem. A 2000, 104, 5087 92.

"The low lying excited states of pyridine" Cai, Z. L.; Reimers, J. R. J. Phys. Chem. A 2000, 104, 8389 408.

"Time dependent density functional determination of arbitrary singlet and triplet excited state potential energy surfaces: application to the water molecule" Cai, Z. L.; Tozer, D. J.; Reimers, J. R. J. Chem. Phys. 2000, 113, 7084 96.

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