Professor Jeffrey R Reimers, FAA, FRACI

Contact Details

Professor of Chemistry
Room 546
School of Chemistry, Building F11
The University of Sydney, NSW, 2006, Australia
T: +61 (2) 9351-4417
F: +61 (2) 9351-3329

Career Profile

  • BSc (1979) Australian National University
  • PhD (1983) Australian National University
  • Postdoctoral Fellow, University of California, San Diego, 1983-1985
  • ARC Research Fellow, University of Sydney, 1985-2010
  • Elected Fellow of Australian Academy of Science, 2010

Areas of Interest

  • Solvent efffects on molecular properties
  • Interpretation of infrared and electronic spectra
  • Electroabsorption spectroscopy
  • Structure and function of photosynthetic reaction centres
  • Design and operational principles of molecular electronic devices


Research involves the development and/or application of theoretical modeling techniques to study molecular properties.

In general, programs are oriented towards understanding the properties of molecular electronic devices such as molecular wires, switches, and memory cells. It includes (i) the development of simple analytical models of such devices, (ii) the development of interpretations of new experiments designed to probe such devices, (iii) the accurate prediction of properties and design of specific molecules, and (iv) the study of naturally occurring molecular electron devices such as the bacterial photosynthetic reaction centre.

Techniques employed include (i) the application of ab initio and density functional computational methods, (ii) the development of semi-empirical computational methods, (iii) the use of molecular simulation techniques and the design of force fields, (iv) development of solvation models, (v) development of methods for solving problems involving coupled nuclear and electronic motion, and (vi) development of analytical models for modeling electron-transfer phenomena.

These techniques are employed to solve a range of specific problems including: (i) the evaluation of molecular properties for gas-phase molecules, (ii) the relative arrangements of molecules in condensed phases (eg., in solution or a protein environment), (iii)the effects of the environment on molecular properties, (iv) the effects of very large electric fields on molecular properties (electroabsorption spectroscopy), and (v) the rates of through-bridge electron-transfer phenomena.

Publications (2009 to 2013)

  1. Coenen, MJJ; den Boer, D; van den Bruele, FJ; Habets, T; Timmers, KAAM; van der Maas, M; Khoury, T; Panduwinata; Crossley, MJ; Reimers, JR; van Enckevort, WJP; Hendriksen, BLM; Elemans, JAAW and Speller, S. Polymorphism in porphyrin monolayers: the relation between adsorption configuration and molecular conformation. Physical Chemistry Chemical Physics, 15 (30), 12451-12458, 2013. DOI: 10.1039/c3cp50829c

  2. Goerigk, L and Reimers, JR. Efficient methods for the quantum chemical treatment of protein structures: The effects of London-dispersion and basis-set incompleteness on peptide and water-cluster geometries. Journal of Chemical Theory and Computation, 9 (7), 3240-3251, 2013. DOI: 10.1021/ct400321m

  3. Yin, S; Li, L; Yang, Y and Reimers, JR. Challenges 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 C, 116 (28), 14826-14836, 2012. DOI: 10.1021/jp303724r

  4. Trevitt, AJ; Reimers, JR; Clarke, RJ and Vandenberg, JI. BIOPHYSCHEM2011: A joint meeting of the Australian Society for Biophysics and the RACI Physical Chemistry Division. Australian Journal of Chemistry, 65 (5), 439-441, 2012. DOI: 10.1071/CH12213

  5. Reimers, JR and Cai, Z-L. Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states int he gas phase an in solution. Physical Chemistry Chemical Physics, 14 (25), 8791-8802, 2012. DOI: 10.1039/c2cp24040h

  6. McKemmish, LK; Kedziora, DJ; White, GR; Hush, NS and Reimers, JR. Frequency-based quantum computers from a chemist's perspective. Australian Journal of Chemistry, 65 (5), 512-519, 2012. DOI: 10.1071/CH12053

  7. Falklöf, O; Collyer, CA and Reimers, JR. Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations. Theoretical Chemistry Accounts, 131 (1), 1076, 2012. DOI: 10.1007/s00214-011-1076-8

  8. Lee, S-H; Larsen, AG; Ohkubo, K; Cai, Z-L; Reimers, JR; Fukuzumi, S and Crossley, MJ. Long-lived long-distance photochemically induced spin-polarized charge separation in β,β′-pyrrolic fused ferrocene-porphyrin-fullerence systems. Chemical Science, 3 (1), 257-269, 2012. DOI: 10.1039/c1sc00614b

  9. McKemmish, LK; McKenzie, RH; Hush, NS and Reimers, JR. Quantum entanglement between electronic and vibrational degrees of freedom in molecules. The Journal of Chemical Physics, 135 (24), 244110, 2011. DOI: 10.1063/1.3671386

  10. Wohlthat, S; Solomon, GC; Hush, NS and Reimers, JR. Interference-induced electron- and hole-conduction asymmetry. Theoretical Chemistry Accounts, 130 (4-6), 815-828, 2011. DOI: 10.1007/s00214-011-1045-2

  11. Wang, Y; Chi, Q; Zhang, J; Hush, NS; Reimers, JR and Ulstrup, J. Chain-branching control of the atomic structure of alkanethiol-based gold – sulfur interfaces. Journal of the American Chemical Society, 133 (38), 14856-14859, 2011. DOI: 10.1021/ja204958h

  12. Thomas, GL; Hsieh, YSY; Chun, CKY; Cai, Z-L; Reimers, JR and Payne, RJ. Peptide ligations accelerated by N-terminal aspartate and glutamate residues. Organic Letters, 13 (18), 4770-4773, 2011. DOI: 10.1021/ol2017356

  13. Wang, Y; Chi, Q; Hush, NS; Reimers, JR; Zhang, J and Ulstrup, J. Gold mining by alkanethiol radicals: Vacancies and pits in the self-assembled monolayers of 1-propanethiol and 1-butanethiol and Au(111). The Journal of Physical Chemistry C, 115 (21), 10630-10639, 2011. DOI: 10.1021/jp111811g

  14. Heine, KB; Clegg, JK; Heine, A; Gloe, K; Gloe, K; Henle, T; Bernhard, G; Cai, Z-L; Reimers, JR; Lindoy, LF; Lach, J and Kersting, B. Complexation, computational, magnetic, and structural studies of the Maillard reaction product isomaltol including investigation of an uncommon pi interaction with copper(II). Inorganic Chemistry, 50 (4), 1498-1505, 2011. DOI: 10.1021/ic102117d

  15. Rätsep, M; Cai, Z-L; Reimers, JR and Freiberg, A. Demonstration and interpretation of significatn asymmetry in the low-resolution and high-resolution Qyfluorescence and absorption spectra of bacteriochlorophyll a. The Journal of Chemical Physics, 134 (2), 024506 (15 pp), 2011. DOI: 10.1063/1.3518685

  16. Chin, Y; Panduwinata, D; Sintic, M; Sum, TJ; Hush, NS; Crossley, MJ and Reimers, JR. Atomic-resolution kinked structure of an alkylporphyrin on highly ordered pyrolytic graphite. The Journal of Physical Chemistry Letters, 2 (2), 62-66, 2011. DOI: 10.1021/jz101529t

  17. Politzer, P; Reimers, JR; Murray, JS and Toro-Labbé, A. Reaction force and its link to diabatic analysis: A unifying approach to analyzing chemical reations. The Journal of Physical Chemistry Letters, 1 (19), 2858-2862, 2010. DOI: 10.1021/jz101135y

  18. Reimers, JR; Wang, Y; Cankurtaran, BO and Ford MJ. Chemical analysis of the superatom model for sulfur-stabilized gold nanoparticles. J. Am. Chem. Soc., 132 (24), 8378-8384, 2010. DOI: 10.1021/ja101083v

  19. Wohlthat, S; Reimers, JR and Hush, NS. Accurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragments. Physical Review B, 81 (19), 195125 pp. 1-8, 2010. DOI: 10.1103/PhysRevB.81.195125

  20. Wohlthat, S; Kirchner, T and Reimers, JR. N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission. J. Phys. Chem. C, 113 (47), 20458-20462, 2009. DOI: 10.1021/jp9054457

  21. Wang, Y; Chi, Q; Hush, NS; Reimers, JR; Zhang, J and Ulstrup, J. Scanning tunneling microscopic observation of adatom-mediated motifs on fold-thiol self-assembled monolayers at high coverage. J. Phys. Chem. C, 113 (45), 19601-19608, 2009. DOI: 10.1021/jp906216k

  22. Saraireh, SA; Smith, PV; King, BV; Reimers, JR; Wallace, BJ and Crossley, MJ. Norbornadiene-based molecules for functionalizing the Si(001) surface. J. Phys. Chem. C, 113 (36), 16094-16103, 2009. DOI: 10.1021/jp903481w

  23. McKemmish, LK; Reimers, JR; McKenzie, RH; Mark, AE and Hush, NS. Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible. Physical Review E, 80 (2), 021912 (6 pages), 2009. DOI: 10.1103/PhysRevE.80.021912

  24. Zhu, BX; Zhang, QL; Zhang, YQ; Tao, Z; Clegg, JK; Reimers, JR; Lindoy, LF and Wei, G. Polymeric di- and discrete trinuclear silver(I) assemblies incorporating gamma-carbon bonded, neutral acetylacetone-imine motifs assembled from racemic and diastereopure N,N'-bis(acetylacetone)cyclohexanediimine units. Dalton Transactions, (25), 4896-4900, 2009. DOI: 10.1039/b903467f

  25. Martelli, C; Canning, J; Reimers, JR; Sintic, M; Stocks, D; Khoury, T and Crossley, MJ. Evanescent-field spectroscopy using structured optical fibers: Detection of charge-transfer at the porphyrin-silica interface. Journal of the American Chemical Society, 131 (8), 2925-2933, 2009. DOI: 10.1021/ja8081473

  26. Reimers, JR; McKemmish, LK; McKenzie, RH; Mark, AE and Hush, NS. Weak, strong, and coherent regimes of Frohlich condensation and their applications to terahertz medicine and quantum consciousness. Proceedings of the National Academy of Sciences of the USA, 106 (11), 4219-4224, 2009. DOI: 10.1073/pnas.0806273106