All Stories

  1. Predicting layered itinerant magnetic Fe3SiSe2 with spontaneous valley polarization

    Article • Journal of Applied Physics, May 2023, American Institute of Physics

    Professor Jeffrey R Reimers

  2. Absorption-emission symmetry breaking and the different origins of vibrational structures of the 1Qy and 1Qx electronic transitions of pheophytin a

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Professor Jeffrey R Reimers

  3. Competition between charge migration and charge transfer induced by nuclear motion following core ionization: Model systems and application to Li2+

    Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

    Professor Jeffrey R Reimers

  4. Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  5. Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  6. Bond angle variations in XH3[X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  7. A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  8. The revised Penrose–Hameroff orchestrated objective-reduction proposal for human consciousness is not scientifically justified

    Article • Physics of Life Reviews, March 2014, Elsevier

    Professor Jeffrey R Reimers

  9. Formation of water–chlorophyll clusters in dilute samples of chlorophyll-a in ether at low temperature

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  10. An analytical data inversion method for magnetic circular dichroism spectra dominated by the “B-term”

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  11. A multiscale simulation technique for molecular electronics: design of a directed self-assembled molecularn-bit shift register memory device

    Article • Nanotechnology, November 2013, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  12. Assignment of the Q-Bands of the Chlorophylls: Coherence Loss via Qx − Qy Mixing

    Article • Scientific Reports, September 2013, Springer Science + Business Media

    Professor Jeffrey R Reimers

  13. 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

    Article • Journal of Chemical Theory and Computation, June 2013, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Dr Lars Goerigk

  14. Polymorphism in porphyrin monolayers: the relation between adsorption configuration and molecular conformation

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  15. Challenges for the Accurate Simulation of Anisotropic Charge Mobilities through Organic Molecular Crystals: The β Phase of mer-Tris(8-hydroxyquinolinato)aluminum(III) (Alq3) Crystal

    Article • The Journal of Physical Chemistry C, July 2012, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  16. Hydrogen bonding and reactivity of water to azines in their S1 (n,π*) electronic excited states in the gas phase and in solution

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  17. Long-lived long-distance photochemically induced spin-polarized charge separation in β,β′-pyrrolic fused ferrocene-porphyrin-fullerene systems

    Article • Chemical Science, January 2012, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  18. First Steps Towards Quantum Refinement of Protein X-Ray Structures

    Article • January 2012, Springer Science + Business Media

    Professor Jeffrey R Reimers, Dr Lars Goerigk

  19. Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations

    Article • January 2012, Springer Science + Business Media

    Professor Jeffrey R Reimers

  20. Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations

    Article • Theoretical Chemistry Accounts, January 2012, Springer Science + Business Media

    Professor Jeffrey R Reimers

  21. Frequency-based Quantum Computers from a Chemist's Perspective

    Article • Australian Journal of Chemistry, January 2012, CSIRO Publishing

    Professor Jeffrey R Reimers

  22. BIOPHYSCHEM2011: A Joint Meeting of the Australian Society for Biophysics and the RACI Physical Chemistry Division

    Article • Australian Journal of Chemistry, January 2012, CSIRO Publishing

    Professor Jeffrey R Reimers, Dr Adam J Trevitt

  23. Quantum entanglement between electronic and vibrational degrees of freedom in molecules

    Article • The Journal of Chemical Physics, December 2011, American Institute of Physics

    Professor Jeffrey R Reimers

  24. Interference-induced electron- and hole-conduction asymmetry

    Article • Theoretical Chemistry Accounts, October 2011, Springer Science + Business Media

    Professor Jeffrey R Reimers

  25. Chain-Branching Control of the Atomic Structure of Alkanethiol-Based Gold–Sulfur Interfaces

    Article • Journal of the American Chemical Society, September 2011, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Professor Qijin Chi

  26. Peptide Ligations Accelerated by N-Terminal Aspartate and Glutamate Residues

    Article • Organic Letters, August 2011, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  27. Computational Methods for Large Systems

    Article • July 2011, Wiley

    Professor Jeffrey R Reimers

  28. Gold Mining by Alkanethiol Radicals: Vacancies and Pits in the Self-Assembled Monolayers of 1-Propanethiol and 1-Butanethiol on Au(111)

    Article • The Journal of Physical Chemistry C, May 2011, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Professor Qijin Chi

  29. Complexation, Computational, Magnetic, and Structural Studies of the Maillard Reaction Product Isomaltol Including Investigation of an Uncommon π Interaction with Copper(II)

    Article • Inorganic Chemistry, January 2011, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  30. Demonstration and interpretation of significant asymmetry in the low-resolution and high-resolution Q y fluorescence and absorption spectra of bacteriochlorophyll a

    Article • The Journal of Chemical Physics, January 2011, American Institute of Physics

    Professor Jeffrey R Reimers

  31. Electron-Vibration Quantum Entanglement in Chemical Bonding

    Article • January 2011, Optical Society of America (OSA)

    Professor Jeffrey R Reimers

  32. Molecular Design Principles for Linearly Scalable, Frequency-Based, Universal Quantum Computers

    Article • January 2011, Optical Society of America (OSA)

    Professor Jeffrey R Reimers

  33. Atomic-Resolution Kinked Structure of an Alkylporphyrin on Highly Ordered Pyrolytic Graphite

    Article • The Journal of Physical Chemistry Letters, December 2010, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  34. Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

    Article • The Journal of Physical Chemistry Letters, September 2010, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  35. Chemical Analysis of the Superatom Model for Sulfur-Stabilized Gold Nanoparticles

    Article • Journal of the American Chemical Society, June 2010, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  36. Accurate and computationally efficient third-nearest-neighbor tight-binding model for large graphene fragments

    Article • Physical Review B, May 2010, American Physical Society (APS)

    Professor Jeffrey R Reimers

  37. N-Silylamine Junctions for Molecular Wires to Gold: The Effect of Binding Atom Hybridization on the Electronic Transmission

    Article • The Journal of Physical Chemistry C, November 2009, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  38. Scanning Tunneling Microscopic Observation of Adatom-Mediated Motifs on Gold−Thiol Self-Assembled Monolayers at High Coverage

    Article • The Journal of Physical Chemistry C, October 2009, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Professor Qijin Chi

  39. Norbornadiene-Based Molecules for Functionalizing The Si(001) Surface

    Article • The Journal of Physical Chemistry C, August 2009, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  40. Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible

    Article • Physical Review E, August 2009, American Physical Society (APS)

    Professor Jeffrey R Reimers

  41. Weak, strong, and coherent regimes of Fröhlich condensation and their applications to terahertz medicine and quantum consciousness

    Article • Proceedings of the National Academy of Sciences, March 2009, Proceedings of the National Academy of Sciences

    Professor Jeffrey R Reimers

  42. Evanescent-Field Spectroscopy using Structured Optical Fibers: Detection of Charge-Transfer at the Porphyrin-Silica Interface

    Article • Journal of the American Chemical Society, February 2009, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Professor John Canning, Prof John Canning

  43. Polymeric di- and discrete trinuclear silver(I) assemblies incorporating γ-carbon bonded, neutral acetylacetone-imine motifs assembled from racemic and diastereopure N,N′-bis(acetylacetone)cyclohexanediimine units

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  44. Two-dimensional, phenanthroline-based, extended π-conjugated molecules for single-molecule conduction

    Article • Journal of Physics Condensed Matter, June 2008, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  45. The conduction properties of α,ω-diaminoalkanes and hydrazine bridging gold electrodes

    Article • Chemical Physics Letters, March 2008, Elsevier

    Professor Jeffrey R Reimers

  46. Towards a comprehensive model for the electronic and vibrational structure of the Creutz-Taube ion

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, January 2008, Royal Society Publishing

    Professor Jeffrey R Reimers

  47. Control of the site and potential of reduction and oxidation processes in π-expanded quinoxalinoporphyrins

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  48. Control of the Orbital Delocalization and Implications for Molecular Rectification in the Radical Anions of Porphyrins with Coplanar 90° and 180° β,β‘-Fused Extensions

    Article • The Journal of Physical Chemistry A, January 2008, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  49. Formation of Gold−Methanethiyl Self-Assembled Monolayers

    Article • Journal of the American Chemical Society, November 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  50. Chemisorbed and Physisorbed Structures for 1,10-Phenanthroline and Dipyrido[3,2-a:2‘,3‘-c]phenazine on Au(111)

    Article • The Journal of Physical Chemistry C, October 2007, American Chemical Society (ACS)

    Ante Bilic, Professor Jeffrey R Reimers

  51. Understanding and Improving Solid-State Polymer/C60-Fullerene Bulk-Heterojunction Solar Cells Using Ternary Porphyrin Blends

    Article • The Journal of Physical Chemistry C, October 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  52. Successful a Priori Modeling of CO Adsorption on Pt(111) Using Periodic Hybrid Density Functional Theory

    Article • Journal of the American Chemical Society, August 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  53. Assignment of the Qy Absorption Spectrum of Photosystem-I from Thermosynechococcus elongatus Based on CAM-B3LYP Calculations at the PW91-Optimized Protein Structure

    Article • The Journal of Physical Chemistry B, August 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  54. Quinoxalino[2,3-b‘]porphyrins Behave as π-Expanded Porphyrins upon One-Electron Reduction:  Broad Control of the Degree of Delocalization through Substitution at the Macrocycle Periphery

    Article • The Journal of Physical Chemistry B, July 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  55. Understanding the Chemisorption of 2-Methyl-2-propanethiol on Au(111)

    Article • The Journal of Physical Chemistry C, June 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  56. Simulation of the Au ( 111 ) − ( 22 × 3 ) surface reconstruction

    Article • Physical Review B, June 2007, American Physical Society (APS)

    Professor Jeffrey R Reimers

  57. Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  58. Pressure-induced spectral changes for the special-pair radical cation of the bacterial photosynthetic reaction center

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor Jeffrey R Reimers

  59. The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Ante Bilic, Professor Jeffrey R Reimers

  60. A priorimethod for propensity rules for inelastic electron tunneling spectroscopy of single-molecule conduction

    Article • Physical Review B, May 2007, American Physical Society (APS)

    Professor Jeffrey R Reimers

  61. Examination of the Photophysical Processes of Chlorophyll d Leading to a Clarification of Proposed Uphill Energy Transfer Processes in Cells of Acaryochloris marina¶

    Article • Photochemistry and Photobiology, May 2007, American Society for Photobiology

    Professor Jeffrey R Reimers

  62. Models for the Structure and Electronic Transmission of Carbon Nanotubes Covalently Linked by a Molecular Bridge via Amide Couplings

    Article • The Journal of Physical Chemistry C, February 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  63. The Lowest Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyrazine

    Article • The Journal of Physical Chemistry A, January 2007, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  64. Photoinduced electron transfer in a β,β′-pyrrolic fused ferrocene–(zinc porphyrin)–fullerene

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  65. The symmetry of single-molecule conduction

    Article • The Journal of Chemical Physics, November 2006, American Institute of Physics

    Professor Jeffrey R Reimers

  66. Molecular Origins of Conduction Channels Observed in Shot-Noise Measurements

    Article • Nano Letters, September 2006, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  67. Charge Delocalization in the Special-Pair Radical Cation of Mutant Reaction Centers of Rhodobacter sphaeroides from Stark Spectra and Nonadiabatic Spectral Simulations

    Article • The Journal of Physical Chemistry B, August 2006, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  68. 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

    Article • The Journal of Physical Chemistry B, July 2006, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  69. “The molecules and methods of chemical, biochemical, and nanoscale electron transfer”

    Article • Chemical Physics, July 2006, Elsevier

    Professor Jeffrey R Reimers

  70. Physically based molecular device model in a transient circuit simulator

    Article • Chemical Physics, July 2006, Elsevier

    Professor Jeffrey R Reimers

  71. Adsorption of Benzene on Copper, Silver, and Gold Surfaces

    Article • Journal of Chemical Theory and Computation, May 2006, American Chemical Society (ACS)

    Ante Bilic, Professor Jeffrey R Reimers

  72. FUNCTIONALIZATION OF SEMICONDUCTOR SURFACES BY ORGANIC LAYERS: CONCERTED CYCLOADDITION VERSUS STEPWISE FREE-RADICAL REACTION MECHANISMS

    Article • May 2006, World Scientific Pub Co Pte Lt

    Ante Bilic, Professor Jeffrey R Reimers

  73. “The molecules and methods of chemical, biochemical, and nanoscale electron transfer”

    Article • Chemical Physics, May 2006, Elsevier

    Professor Jeffrey R Reimers

  74. Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Professor Jeffrey R Reimers

  75. Density-functional geometry optimization of the 150 000-atom photosystem-I trimer

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Professor Jeffrey R Reimers

  76. Simulations of Inelastic Tunnelling in Molecular Bridges

    Article • January 2006, Springer Science + Business Media

    Professor Jeffrey R Reimers

  77. A priori evaluation of the solvent contribution to the reorganization energy accompanying intramolecular electron transfer: Predicting the nature of the Creutz–Taube ion

    Article • Chemical Physics, December 2005, Elsevier

    Professor Jeffrey R Reimers

  78. The Nature of the Special‐pair Radical Cation Produced by Primary Charge Separation During Photosynthesis

    Article • August 2005, Wiley

    Professor Jeffrey R Reimers

  79. Coexistence of Multiple Conformations in Cysteamine Monolayers on Au(111)

    Article • The Journal of Physical Chemistry B, July 2005, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  80. Overcoming computational uncertainties to reveal chemical sensitivity in single molecule conduction calculations

    Article • The Journal of Chemical Physics, June 2005, American Institute of Physics

    Professor Jeffrey R Reimers

  81. Successes and failures of time-dependent density functional theory for the low-lying excited states of chlorophylls

    Article • Molecular Physics, March 2005, Taylor & Francis

    Professor Jeffrey R Reimers

  82. 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

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Professor Jeffrey R Reimers

  83. First Singlet (n,π*) Excited State of Hydrogen-Bonded Complexes between Water and Pyrimidine

    Article • The Journal of Physical Chemistry A, February 2005, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  84. Wavepacket propagation using time-sliced semiclassical initial value methods

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Professor Jeffrey R Reimers

  85. Explanation of the Anomalous Complexation of Silver(I) with Ammonia in Terms of the Poor Affinity of the Ion for Water

    Article • ChemInform, November 2004, Wiley

    Professor Jeffrey R Reimers

  86. Single molecule conductivity: The role of junction-orbital degeneracy in the artificially high currents predicted by ab initio approaches

    Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

    Professor Jeffrey R Reimers

  87. Explanation of the Anomalous Complexation of Silver(I) with Ammonia in Terms of the Poor Affinity of the Ion for Water

    Article • The Journal of Physical Chemistry A, September 2004, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  88. Flanged nanotube–electrode junctions

    Article • Nanotechnology, July 2004, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  89. DISSOCIATED WATER ON Si(100): RELATION BETWEEN STM TOPOGRAPH AND ACTUAL GEOMETRY

    Article • Surface Review and Letters, April 2004, World Scientific Pub Co Pte Lt

    Professor Jeffrey R Reimers

  90. A Unified Description of the Electrochemical, Charge Distribution, and Spectroscopic Properties of the Special-Pair Radical Cation in Bacterial Photosynthesis

    Article • Journal of the American Chemical Society, March 2004, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  91. Hamiltonian operators including both symmetric and antisymmetric vibrational modes for vibronic coupling and intervalence charge-transfer applications

    Article • Chemical Physics, March 2004, Elsevier

    Professor Jeffrey R Reimers

  92. Adsorption sites of maleic anhydride on Si(100) revisited: inter- versus intra-row attachment

    Article • Chemical Physics Letters, February 2004, Elsevier

    Professor Jeffrey R Reimers

  93. Electronic Couplings and Energy Transfer Dynamics in the Oxidized Primary Electron Donor of the Bacterial Reaction Center

    Article • The Journal of Physical Chemistry B, January 2004, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  94. Molecular Electronics: From Basic Chemical Principles to Photosynthesis to Steady-State Through-Molecule Conductivity to Computer Architectures

    Article • Australian Journal of Chemistry, January 2004, CSIRO Publishing

    Ante Bilic, Professor Jeffrey R Reimers

  95. An azanorbornadiene anchor for molecular-level construction on silicon(100)

    Article • Nanotechnology, December 2003, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  96. The Appropriateness of Density‐Functional Theory for the Calculation of Molecular Electronics Properties

    Article • Annals of the New York Academy of Sciences, December 2003, Wiley

    Ante Bilic, Professor Jeffrey R Reimers

  97. Inter-porphyrin coupling: rotation-modulation of inter-ring coupling in a μ-oxo-silicon phthalocyanine dimer

    Article • Chemical Physics Letters, September 2003, Elsevier

    Professor Jeffrey R Reimers

  98. Modeling the bacterial photosynthetic reaction center. VII. Full simulation of the intervalence hole–transfer absorption spectrum of the special-pair radical cation

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor Jeffrey R Reimers

  99. Modelling the bacterial photosynthetic reaction center. V. Assignment of the electronic transition observed at 2200 cm−1 in the special-pair radical-cation as a second-highest occupied molecular orbital to highest occupied molecular orbital transition

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor Jeffrey R Reimers

  100. Modelling the bacterial photosynthetic reaction center. VI. 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

    Article • The Journal of Chemical Physics, August 2003, American Institute of Physics

    Professor Jeffrey R Reimers

  101. Modeling the adsorption of norbornadiene on the Si(001) surface: The predominance of non-[2+2]-cycloaddition products

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Professor Jeffrey R Reimers

  102. Singlet and Triplet Valence Excited States of Pyrimidine

    Article • The Journal of Physical Chemistry A, April 2003, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  103. Synthesis and physical properties of biquinoxalinyl bridged bis-porphyrins: models for aspects of Photosynthetic Reaction Centres

    Article • Organic & Biomolecular Chemistry, January 2003, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  104. Examination of the Photophysical Processes of Chlorophyll d Leading to a Clarification of Proposed Uphill Energy Transfer Processes in Cells of Acaryochloris marina¶

    Article • Photochemistry and Photobiology, January 2003, Wiley

    Professor Jeffrey R Reimers

  105. Inter-porphyrin coupling: how strong should it be for molecular electronics applications?

    Article • Journal of Porphyrins and Phthalocyanines, December 2002, World Scientific Pub Co Pte Lt

    Professor Jeffrey R Reimers

  106. Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Professor Jeffrey R Reimers

  107. The First Singlet (n,π*) and (π,π*) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine

    Article • The Journal of Physical Chemistry A, August 2002, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  108. Switchable Electronic Coupling in Model Oligoporphyrin Molecular Wires Examined through the Measurement and Assignment of Electronic Absorption Spectra

    Article • Journal of the American Chemical Society, July 2002, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  109. Binding to gold(0): Accurate computational methods with application to AuNH3

    Article • The Journal of Chemical Physics, June 2002, American Institute of Physics

    Professor Jeffrey R Reimers

  110. Adsorption of Pyridine on the Gold(111) Surface:  Implications for “Alligator Clips” for Molecular Wires

    Article • The Journal of Physical Chemistry B, June 2002, American Chemical Society (ACS)

    Ante Bilic, Professor Jeffrey R Reimers

  111. Adsorption of ammonia on the gold (111) surface

    Article • The Journal of Chemical Physics, May 2002, American Institute of Physics

    Professor Jeffrey R Reimers

  112. An Atomistic Approach to Conduction Between Nanoelectrodes Through a Single Molecule

    Article • Annals of the New York Academy of Sciences, April 2002, Wiley

    Professor Jeffrey R Reimers

  113. INDO/S parameters for gold

    Article • International Journal of Quantum Chemistry, December 2001, Wiley

    Professor Jeffrey R Reimers

  114. A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules

    Article • The Journal of Chemical Physics, November 2001, American Institute of Physics

    Professor Jeffrey R Reimers

  115. The Need for Quantum-Mechanical Treatment of Capacitance and Related Properties of Nanoelectrodes

    Article • The Journal of Physical Chemistry B, August 2001, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  116. Modeling the Bacterial Photosynthetic Reaction Center. 4. The Structural, Electrochemical, and Hydrogen-Bonding Properties of 22 Mutants ofRhodobacter sphaeroides

    Article • Journal of the American Chemical Society, August 2001, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  117. The Effect of Alkylation of N- and O-Donor Atoms on Their Strength of Coordination to Silver(I)

    Article • The Journal of Physical Chemistry A, June 2001, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  118. 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

    Article • Journal of the Chemical Society Dalton Transactions, January 2001, Royal Society of Chemistry

    Professor Jeffrey R Reimers

  119. Modeling the Bacterial Photosynthetic Reaction Center 3:  Interpretation of Effects of Site-Directed Mutagenesis on the Special-Pair Midpoint Potential

    Article • Biochemistry, December 2000, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  120. Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

    Article • The Journal of Chemical Physics, November 2000, American Institute of Physics

    Professor Jeffrey R Reimers

  121. The Low-Lying Excited States of Pyridine

    Article • The Journal of Physical Chemistry A, August 2000, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  122. Tautomerization of Nucleobase Model Compounds:  The 4-Pyridinol and 4(1H)-Pyridinone Monomers and Their Dimers

    Article • The Journal of Physical Chemistry A, April 2000, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  123. ChemInform Abstract: Solvent Effects on the Electronic Spectra of Transition Metal Complexes

    Article • ChemInform, April 2000, Wiley

    Professor Jeffrey R Reimers

  124. Formalism, analytical model, and a priori Green’s-function-based calculations of the current–voltage characteristics of molecular wires

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor Jeffrey R Reimers

  125. Application of time-dependent density-functional theory to the Σu−3 first excited state of H2

    Article • The Journal of Chemical Physics, January 2000, American Institute of Physics

    Professor Jeffrey R Reimers

  126. Solvent Effects on the Electronic Spectra of Transition Metal Complexes

    Article • Chemical Reviews, January 2000, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  127. Nature of the special-pair radical cation in bacterial photosynthesis

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Professor Jeffrey R Reimers

  128. Vibrational Stark Spectroscopy 3. Accurate Benchmark ab Initio and Density Functional Calculations for CO and CN-

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  129. Ab Initio and Density-Functional Calculations of the Vibrational Structure of the Singlet and Triplet Excited States of Pyrazine

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  130. Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine

    Article • The Journal of Physical Chemistry A, November 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  131. Modeling the Bacterial Photosynthetic Reaction Center. 2. A Combined Quantum Mechanical/Molecular Mechanical Study of the Structure of the Cofactors in the Reaction Centers of Purple Bacteria

    Article • The Journal of Physical Chemistry B, May 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  132. Rigid Fused Oligoporphyrins as Potential Versatile Molecular Wires. 2. B3LYP and SCF Calculated Geometric and Electronic Properties of 98 Oligoporphyrin and Related Molecules

    Article • The Journal of Physical Chemistry A, May 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  133. The Solvation of Acetonitrile

    Article • Journal of the American Chemical Society, April 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  134. Nature of Nonbonding Molecular Orbitals:  Application to Two Symmetric Tetraazanaphthalenes

    Article • The Journal of Physical Chemistry A, April 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  135. Electron and Energy Transfer through Bridged Systems. 9. Toward a Priori Evaluation of the Intermetallic Coupling in Bis-metal Complexes

    Article • The Journal of Physical Chemistry A, April 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  136. ChemInform Abstract: Solvent Effects on Metal to Ligand Charge Transfer Excitations

    Article • ChemInform, March 1999, Wiley

    Professor Jeffrey R Reimers

  137. The Mechanism of Covalent Bonding (the authors reply)

    Article • Journal of Chemical Education, March 1999, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  138. Solvation: Modeling

    Article • September 1998, Wiley

    Professor Jeffrey R Reimers

  139. Modeling the Bacterial Photosynthetic Reaction Center. 1. Magnesium Parameters for the Semiempirical AM1 Method Developed Using a Genetic Algorithm

    Article • The Journal of Physical Chemistry B, September 1998, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  140. Chemical Control of Tautomerization‐Based Molecular Electronic and Color Switches

    Article • Annals of the New York Academy of Sciences, June 1998, Wiley

    Professor Jeffrey R Reimers

  141. Optimization and Chemical Control of Porphyrin‐Based Molecular Wires and Switches

    Article • Annals of the New York Academy of Sciences, June 1998, Wiley

    Professor Jeffrey R Reimers

  142. The Primary Process in Photooxidation of Fe2+(H2O)6 in Water

    Article • April 1998, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  143. The Basics of Covalent Bonding

    Article • Journal of Chemical Education, December 1997, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  144. The Mechanism of Covalent Bonding

    Article • Journal of Chemical Education, December 1997, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  145. Analytic solutions to resonant and non-resonant through-bridge electronic coupling

    Article • Nanotechnology, December 1996, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  146. Molecular electronic properties of fused rigid porphyrin-oligomer molecular wires

    Article • Nanotechnology, December 1996, Institute of Physics Publishing

    Professor Jeffrey R Reimers

  147. The effects of couplings to symmetric and antisymmetric modes and minor asymmetry on the spectral properties of mixed-valence and related charge-transfer systems

    Article • Chemical Physics, August 1996, Elsevier

    Professor Jeffrey R Reimers

  148. Molecular electronic properties of fused rigid porphyrin-oligomer molecular wires

    Article • Chemical Physics Letters, July 1996, Elsevier

    Professor Jeffrey R Reimers

  149. Reply to Comment on “Solvent Effects on the Electronic Spectrum of C60”

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  150. Vibrational Stark Spectroscopy. 2. Application to the CN Stretch in HCN and Acetonitrile

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  151. Solvent Effects on Molecular and Ionic Spectra IX:  The Change in Dipole Moment Accompanying Metal to Ligand Charge Transfer Absorption in Pentaaminopyridylruthenium(II)

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  152. Solvent Effects on Molecular and Ionic Spectra. 7. Modeling the Absorption and Electroabsorption Spectra of Pentaammine- ruthenium(II) Pyrazine and Its Conjugate Acid in Water

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  153. Solvent Effects on Molecular and Ionic Spectra. VIII. The 1(n,π*) Excited States of Pyridazine in Water

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  154. Vibrational Stark Spectroscopy. 1. Basic Theory and Application to the CO Stretch

    Article • The Journal of Physical Chemistry, October 1995, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  155. Nature of the ground and first excited states of the radical cations of photosynthetic bacterial reaction centres

    Article • Chemical Physics, August 1995, Elsevier

    Professor Jeffrey R Reimers

  156. Solvent Effects on Molecular and Ionic Spectra. 6. Hydrogen Bonding and the Delocalized Nature of the First 1(n,.pi.*) Excited State of Pyrazine

    Article • Journal of the American Chemical Society, August 1995, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  157. Solvent Effects on Molecular and Ionic Spectra. 5. Development of a Method for Simulation of the Liquid Structure and Solvatochromic Shift of Inorganic Complexes such as Pentaaminopyridylruthenium(II) in Water

    Article • The Journal of Physical Chemistry, June 1995, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  158. The Mechanism of Inner-Hydrogen Migration in Free Base Porphyrin: Ab Initio MP2 Calculations

    Article • Journal of the American Chemical Society, March 1995, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  159. The Nature of the Near-Infrared Electronic Absorption at 1250 nm in the Spectra of the Radical Cations of the Special Pairs in the Photosynthetic Reaction Centers of Rhodobacter sphaeroides and Rhodopseudomonas Viridis

    Article • Journal of the American Chemical Society, February 1995, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  160. Towards efficient molecular wires and switches: the Brooker ions

    Article • Biosystems, January 1995, Elsevier

    Professor Jeffrey R Reimers

  161. Rigid Fused Oligoporphyrins as Potential Versatile Molecular Wires. 1. Geometry and Connectivity of 1,4,5,8-Tetraazaanthracene-Bridged Systems

    Article • The Journal of Physical Chemistry, November 1994, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  162. The influence of spin-forbidden monomer excitations on spin-allowed electron transfer and electron-localized states of mixed-valence and single-valence dimeric systems

    Article • Inorganica Chimica Acta, November 1994, Elsevier

    Professor Jeffrey R Reimers

  163. Solvent Effects on Molecular and Ionic Spectra. 4. Photochemistry of Fe2+(H2O)6 in Water Revisited: Possible Mechanisms for the Primary Absorption Process Leading to Electron Ejection

    Article • The Journal of Physical Chemistry, October 1994, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  164. Electron transfer and energy transfer through bridged systems III. Tight-binding linkages with zero or non-zero asymptotic band gap

    Article • Journal of Photochemistry and Photobiology A Chemistry, August 1994, Elsevier

    Professor Jeffrey R Reimers

  165. Comparison of Soliton Geometry and Charge-Density Wave Structure, and Band Gaps, Between Odd Polyene and Symmetrical Polymethine Cyanine (Brooker) Ions and T - Polyacetylene : Scf and Model Hamiltonian Approaches with Implications For Molecular Wires a...

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, October 1993, Taylor & Francis

    Professor Jeffrey R Reimers

  166. Hole, electron and energy transfer through bridged systems. VIII. Soliton molecular switching in symmetry-broken Brooker (polymethinecyanine) cations

    Article • Chemical Physics, October 1993, Elsevier

    Professor Jeffrey R Reimers

  167. Solvent effects on molecular spectra. I. Normal pressure and temperature Monte Carlo simulations of the structure of dilute pyrimidine in water

    Article • The Journal of Chemical Physics, August 1993, American Institute of Physics

    Professor Jeffrey R Reimers

  168. Solvent effects on molecular spectra. II. Simulations of hydrated clusters and dilute solutions of pyrimidine in its lowest (n,π*) singlet excited state

    Article • The Journal of Chemical Physics, August 1993, American Institute of Physics

    Professor Jeffrey R Reimers

  169. Solvent effects on molecular spectra. III. Absorption to and emission from the lowest singlet (n,π*) state of dilute pyrimidine in water

    Article • The Journal of Chemical Physics, August 1993, American Institute of Physics

    Professor Jeffrey R Reimers

  170. Medium effects on molecular and ionic electronic spectra. Application to the lowest 1(n, π*) state of dilute pyridine in water

    Article • Chemical Physics Letters, April 1993, Elsevier

    Professor Jeffrey R Reimers

  171. Enthalpy of hydration and partial molar specific volume as criteria for evaluation of intermolecular potentials. NPT-ensemble Monte Carlo calculations for dilute neon in water

    Article • Chemical Physics Letters, April 1993, Elsevier

    Professor Jeffrey R Reimers

  172. Solitons in finite and infinite length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. 3. Relation between predicted soliton charge-density wave structure of odd polyene anions and carbon-13 NMR chemical ...

    Article • The Journal of Physical Chemistry, March 1993, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  173. Solitons in finite- and infinite-length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. I. Geometry

    Article • Chemical Physics, November 1992, Elsevier

    Professor Jeffrey R Reimers

  174. Solitons in finite- and infinite-length negative-defect trans-polyacetylene and the corresponding Brooker (polymethinecyanine) cations. II. Charge density wave

    Article • Chemical Physics, November 1992, Elsevier

    Professor Jeffrey R Reimers

  175. Electronic properties of transition-metal complexes determined from electroabsorption (Stark) spectroscopy. 2. Mononuclear complexes of ruthenium(II)

    Article • The Journal of Physical Chemistry, November 1991, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  176. Electric Field Perturbation of Electronic (Vibronic) Absorption Envelopes: Application to Characterization of Mixed-Valence States

    Article • January 1991, Springer Science + Business Media

    Professor Jeffrey R Reimers

  177. Electron transfer and energy transfer through bridged systems. 5. Intermetallic coupling and electronic spectra of the bis(pentaammineruthenium) complexes of .alpha.,.omega.-dipyridyl trans-polyenes in nitrobenzene

    Article • Inorganic Chemistry, October 1990, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  178. Electron transfer and energy transfer through bridged systems. II. Tight binding linkages with zero asymptotic band gap

    Article • Chemical Physics, September 1990, Elsevier

    Professor Jeffrey R Reimers

  179. Spectroscopic evidence for electronically forbidden but vibronically allowed long-range electron transfer in norbornylog-bridged naphthalene-diacyanoethylene systems

    Article • Chemical Physics, September 1990, Elsevier

    Professor Jeffrey R Reimers

  180. Electron transfer and energy transfer through bridged systems. 4. Intermetallic coupling and electronic spectra of the bis(pentaammineruthenium) complexes of .alpha.,.omega.-dipyridyl trans-polyenes in deuterium oxide

    Article • Inorganic Chemistry, September 1990, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  181. Two-photon fluorescence excitation spectrum of a naphthalene norbornylog: Implications for electron transfer

    Article • Chemical Physics Letters, June 1990, Elsevier

    Professor Jeffrey R Reimers

  182. Electron and energy transfer through bridged systems. 6. Molecular switches: the critical field in electric field activated bistable molecules

    Article • Journal of the American Chemical Society, May 1990, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  183. Electron transfer and energy transfer through bridged systems. I. Formalism

    Article • Chemical Physics, July 1989, Elsevier

    Professor Jeffrey R Reimers

  184. Formalism for Electron Transfer and Energy Transfer in Bridged Systems

    Article • May 1989, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  185. On the relationship between the classical, semiclassical, and quantum dynamics of a Morse oscillator

    Article • The Journal of Physical Chemistry, June 1988, American Chemical Society (ACS)

    Professor Jeffrey R Reimers

  186. Classical and semiclassical approximations for incoherent neutron scattering

    Article • September 1987, American Physical Society (APS)

    Professor Jeffrey R Reimers

  187. Molecular dynamics of the A+BC reaction in rare gas solution

    Article • The Journal of Chemical Physics, November 1986, American Institute of Physics

    Professor Jeffrey R Reimers

  188. Monte Carlo simulation of the OH stretching spectrum of solutions of KCl, KF, LiCl and LiF in water

    Article • Molecular Physics, March 1986, Taylor & Francis

    Professor Jeffrey R Reimers

  189. Dynamics of the A + BC reaction in solution

    Article • Chemical Physics Letters, January 1986, Elsevier

    Professor Jeffrey R Reimers

  190. The exact eigenfunctions and eigenvalues of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

    Article • The Journal of Chemical Physics, July 1985, American Institute of Physics

    Professor Jeffrey R Reimers

  191. The exact thermal rotational spectrum of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

    Article • The Journal of Chemical Physics, July 1985, American Institute of Physics

    Professor Jeffrey R Reimers

  192. CASSCF-wave packet a b i n i t i o prediction of electronic and vibrational spectra: App...

    Article • The Journal of Chemical Physics, June 1985, American Institute of Physics

    Professor Jeffrey R Reimers

  193. The structure, thermodynamic properties and infrared spectra of liquid water and ice

    Article • Chemical Physics, December 1984, Elsevier

    Professor Jeffrey R Reimers

  194. A local mode potential function for the water molecule

    Article • Molecular Physics, June 1984, Taylor & Francis

    Professor Jeffrey R Reimers

  195. The structure and vibrational spectra of small clusters of water molecules

    Article • Chemical Physics, March 1984, Elsevier

    Professor Jeffrey R Reimers

  196. Complex time dependent wave packet technique for thermal equilibrium systems: Electronic spectra

    Article • The Journal of Chemical Physics, November 1983, American Institute of Physics

    Professor Jeffrey R Reimers

  197. Analysis of the OH bend and stretch region in the vibrational spectrum of water

    Article • Chemical Physics Letters, January 1983, Elsevier

    Professor Jeffrey R Reimers

  198. The Infrared Absorption Spectrum of Water

    Article • Australian Journal of Physics, January 1982, CSIRO Publishing

    Professor Jeffrey R Reimers

  199. Intermolecular potential functions and the properties of water

    Article • Chemical Physics, January 1982, Elsevier

    Professor Jeffrey R Reimers

  200. CNDO-calculation of second order vibronic coupling in the 1B2u-1A1g transition of benzene

    Article • Chemical Physics, November 1981, Elsevier

    Professor Jeffrey R Reimers

  201. Electronic spectrum of 1,5-naphthyridine: Theoretical treatment of vibronic coupling

    Article • Journal of Molecular Spectroscopy, June 1981, Elsevier

    Professor Jeffrey R Reimers

  202. I-CAMP 2010 Australia CIMOPV Friday July 2 Jeff Reimers Hands-on-workshop on computational chemistry for PV application

    Article • SciVee, Inc

    Professor Jeffrey R Reimers