Search filters

List of works by Jeffrey R. Reimers

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

scientific article published on 22 November 2013

A new fundamental type of conformational isomerism

scientific article published on 21 May 2018

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

scientific article published on 22 November 2001

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

scientific article

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

scientific article published in December 2005

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

scientific article published on 25 May 2007

A unified description of the electrochemical, charge distribution, and spectroscopic properties of the special-pair radical cation in bacterial photosynthesis

scientific article published in April 2004

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

scientific article published on 01 October 2015

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

scientific article published on 01 October 2019

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

scientific article published on 26 May 2010

Adsorption of Benzene on Copper, Silver, and Gold Surfaces

scientific article published on 10 May 2006

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

scientific article published in July 2002

Adsorption of ammonia on the gold (111) surface

scientific article published on 22 May 2002

An analytical data inversion method for Magnetic Circular Dichroism spectra dominated by the "B-term".

scientific article

An atomistic approach to conduction between nanoelectrodes through a single molecule.

scientific article published in April 2002

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

scientific article published on 22 December 2003

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

scientific article published in July 2007

Assignment of the Q-bands of the chlorophylls: coherence loss via Qx - Qy mixing.

scientific article published on 26 September 2013

Assignment of the Qy absorption spectrum of photosystem-I from Thermosynechococcus elongatus based on CAM-B3LYP calculations at the PW91-optimized protein structure.

scientific article

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

scientific article published on 22 December 2010

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

scientific article published in 2012

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

scientific article published on 15 June 2002

Bioferroelectric Properties of Glycine Crystals

scientific article published on 07 March 2019

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

scientific article published on 20 July 2015

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

scientific article published in 2011

Challenges facing an understanding of the nature of low-energy excited states in photosynthesis

scientific article

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

scientific article published on 3 July 2012

Charge Delocalization in the Special-Pair Radical Cation of Mutant Reaction Centers ofRhodobactersphaeroidesfrom Stark Spectra and Nonadiabatic Spectral Simulations

scientific article published in September 2006

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

scientific article published on 23 June 2010

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

Classical and semiclassical approximations for incoherent neutron scattering

scientific article published in September 1987

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

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

scientific article published on 01 September 2019

Complexation, computational, magnetic, and structural studies of the Maillard reaction product isomaltol including investigation of an uncommon π interaction with copper(II).

scientific article published on 26 January 2011

Control of the orbital delocalization and implications for molecular rectification in the radical anions of porphyrins with coplanar 90 degrees and 180 degrees beta,beta'-fused extensions

scientific article published on 3 January 2008

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

scientific article

Controlling the Stereochemistry and Regularity of Butanethiol Self-Assembled Monolayers on Au(111)

scientific article published in 2014

Covalent Linkages of Molecules and Proteins to Si-H Surfaces Formed by Disulfide Reduction

scientific article published on 03 December 2020

Cyanine platelet single crystals: growth, crystal structure and optical spectra

scientific article published on 01 November 2018

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

scientific article published in January 2011

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

scientific article published in August 2006

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

scientific article published in January 2006

Diabatic models with transferrable parameters for generalized chemical reactions

scientific article published on 19 May 2017

Dipole Order in Halide Perovskites: Polarization and Rashba Band Splittings

scientific article published on 6 October 2017

Dynamics of the A + BC reaction in solution

scientific article published in January 1986

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.

scientific article

Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy

scientific article published on 23 July 2015

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

scientific article published on 4 March 2009

Examination of the photophysical processes of chlorophyll d leading to a clarification of proposed uphill energy transfer processes in cells of Acaryochloris marinas

scientific article published in June 2003

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

scientific article published in October 2004

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

scientific article published on 22 September 2002

Faraday cage screening reveals intrinsic aspects of the van der Waals attraction

article published in the Proceedings of the National Academy of Sciences of the United States of America

First Steps Towards Quantum Refinement of Protein X-Ray Structures

scientific article published in 2012

First singlet (n,pi*) excited state of hydrogen-bonded complexes between water and pyrimidine

scientific article published on March 2005

Flanged nanotube–electrode junctions

scientific article published on 17 July 2004

Formation of gold-methanethiyl self-assembled monolayers

scientific article published on 8 November 2007

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

scientific article published in February 2014

Free energies for the coordination of ligands to the magnesium of chlorophyll-a in solvents

scientific article published on 28 January 2015

Frequency-based Quantum Computers from a Chemist's Perspective

From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs

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

Gold surfaces and nanoparticles are protected by Au(0)-thiyl species and are destroyed when Au(I)-thiolates form.

scientific article

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

scientific article published in March 2004

How Equilibrium Gets Mimicked During Kinetic and Thermodynamic Control in Porphyrin and Phthalocyanine Self-Assembled Monolayers

scientific article

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

scientific article published on 24 April 2012

INDO/S parameters for gold

scientific article published in 2002

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

scientific article published in September 2003

Interference-induced electron- and hole-conduction asymmetry

scientific article published on 5 October 2011

Intermixed adatom and surface-bound adsorbates in regular self-assembled monolayers of racemic 2-butanethiol on Au(111).

scientific article

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

scientific article published in 2012

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

scientific article published on 8 July 2003

Modeling the bacterial photosynthetic reaction center 3: interpretation of effects of site-directed mutagenesis on the special-pair midpoint potential

scientific article published in December 2000

Modeling the bacterial photosynthetic reaction center. 4. The structural, electrochemical, and hydrogen-bonding properties of 22 mutants of Rhodobacter sphaeroides

scientific article published in September 2001

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

scientific article published on 8 August 2003

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 transit

scientific article published on 8 August 2003

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

scientific article published on 8 August 2003

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

scientific article published on 10 February 2007

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

scientific article published in 2004

Molecular origins of conduction channels observed in shot-noise measurements

scientific article published in November 2006

Molecular quantum cellular automata cell design trade-offs: latching vs. power dissipation

scientific article published in 2018

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

scientific article published on 3 November 2009

Nature of the special-pair radical cation in bacterial photosynthesis

scientific article published in 2000

Noel S. Hush

scientific article published on 01 May 2019

Noel S. Hush

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

scientific article published on 21 July 2015

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

scientific article published on 17 August 2009

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

scientific article published on 8 June 2005

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

scientific article (publication date: 13 August 2009)

Peptide Ligations Accelerated byN-Terminal Aspartate and Glutamate Residues

scientific article published on 16 September 2011

Photoinduced electron transfer in a beta,beta'-pyrrolic fused ferrocene-(zinc porphyrin)-fullerene.

scientific article

Physically based molecular device model in a transient circuit simulator

scientific article published in July 2006

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

scientific article published on 8 May 2009

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

scientific article

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

scientific article published on 7 June 2007

Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism

Publisher Correction: A new fundamental type of conformational isomerism

scientific article published on 27 July 2018

Quantum entanglement between electronic and vibrational degrees of freedom in molecules

article

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

scientific article published in August 2007

Q|R: quantum-based refinement

scientific article

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

scientific article published on 14 September 2010

Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures.

scientific article published on 3 December 2014

Relating transition-state spectroscopy to standard chemical spectroscopic processes

scientific article published in September 2017

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

scientific article published in June 1999

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

Simulation of theAu(111)−(22×3)surface reconstruction

scientific article published on 27 June 2007

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

scientific article published on 8 October 2004

Singlet and Triplet Valence Excited States of Pyrimidine

scientific article published in May 2003

Solving the scalability issue in quantum-based refinement: Q|R#1.

scientific article published on 30 November 2017

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

scientific article published on 20 March 2005

Successful a priori modeling of CO adsorption on Pt(111) using periodic hybrid density functional theory

scientific article

Switchable electronic coupling in model oligoporphyrin molecular wires examined through the measurement and assignment of electronic absorption spectra

scientific article published in August 2002

Synthesis and physical properties of biquinoxalinyl bridged bis-porphyrins: models for aspects of photosynthetic reaction centres.

scientific article published in August 2003

Synthetically tuneable biomimetic artificial photosynthetic reaction centres that closely resemble the natural system in purple bacteria.

scientific article published on 16 June 2016

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

scientific article published in July 2001

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

scientific article published in September 2002

The Green's function density functional tight-binding (gDFTB) method for molecular electronic conduction

scientific article published on 27 May 2007

The Importance of Motions that Accompany Those Occurring Along the Reaction Coordinate

scientific article published in 2015

The Low-Lying Excited States of Pyridine

scientific article published in September 2000

The Manganite−Water Interface

scientific article published in July 2007

The Nature of the Special-pair Radical Cation Produced by Primary Charge Separation During Photosynthesis

scientific article published on 9 May 2006

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

scientific article published in September 2001

The Solvation of Acetonitrile

scientific article published in April 1999

The appropriateness of density-functional theory for the calculation of molecular electronics properties

scientific article published in December 2003

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

scientific article published in March 2008

The lowest singlet (n,pi*) and (pi,pi*) excited states of the hydrogen-bonded complex between water and pyrazine

scientific article published on February 2007

The revised Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not scientifically justified: comment on "Consciousness in the universe: a review of the 'Orch OR' theory" by Hameroff and Penrose

scientific article

The role of high-level calculations in the assignment of the Q-band spectra of chlorophyll

scientific article published in 2014

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

scientific article published in March 2005

The symmetry of single-molecule conduction

scientific article published on November 2006

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

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

scientific article published in January 2012

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

scientific article published in January 2008

Towards efficient molecular wires and switches: the Brooker ions

scientific article published in January 1995

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

scientific article published on 26 June 2008

Ultraviolet photodissociation action spectroscopy of the N-pyridinium cation

scientific article published on 7 January 2015

Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

scientific article published on 7 February 2018

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

scientific article published in October 2007

Understanding non-linear effects from Hill-type dynamics with application to decoding of p53 signaling

scientific article published in February 2018

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

scientific article published in July 2007

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

scientific article published in March 2006

Wavepacket propagation using time-sliced semiclassical initial value methods

scientific article published in December 2004

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

scientific article published on 17 March 2009

van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6

scientific article published on 5 September 2018

van der Waals forces control ferroelectric-antiferroelectric ordering in CuInPS and CuBiPSe laminar materials

scientific article published on 17 September 2018

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

scientific article published in May 2006