List of works - Noel Hush

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 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

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

scientific article published on 26 May 2010

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 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

An overview of the first half-century of molecular electronics

scientific article

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

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

scientific article published on 15 June 2002

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

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

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

scientific article published in 2014

David Parker Craig AO FAA. 23 December 1919—1 July 2015

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

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

scientific article published on 23 July 2015

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

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)

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

scientific article published in March 2004

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

Mixed valence: origins and developments

scientific article published in January 2008

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. 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

Modulation of valence orbital levels of metalloporphyrins by .beta.-substitution: evidence from spectroscopic and electrochemical studies of 2-substituted metallo-5,10,15,20-tetraphenylporphyrins

scientific article published in March 1991

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

Nature of the special-pair radical cation in bacterial photosynthesis

scientific article published in 2000

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

Relating transition-state spectroscopy to standard chemical spectroscopic processes

scientific article published in September 2017

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

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

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

scientific article published on 27 May 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 appropriateness of density-functional theory for the calculation of molecular electronics properties

scientific article published in December 2003

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 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

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

scientific article published in January 2008

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

scientific article published in October 2007

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

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

scientific article published on 17 March 2009

List of works by Noel Hush

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

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

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

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

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

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

Adsorption of ammonia on the gold (111) surface

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

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

An overview of the first half-century of molecular electronics

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

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

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

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

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

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

David Parker Craig AO FAA. 23 December 1919—1 July 2015

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

Diabatic models with transferrable parameters for generalized chemical reactions

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

Flanged nanotube–electrode junctions

Formation of gold-methanethiyl self-assembled monolayers

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)

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

INDO/S parameters for gold

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

Interference-induced electron- and hole-conduction asymmetry

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

Mixed valence: origins and developments

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

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

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

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

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

Modulation of valence orbital levels of metalloporphyrins by .beta.-substitution: evidence from spectroscopic and electrochemical studies of 2-substituted metallo-5,10,15,20-tetraphenylporphyrins

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

Molecular origins of conduction channels observed in shot-noise measurements

Nature of the special-pair radical cation in bacterial photosynthesis

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

Relating transition-state spectroscopy to standard chemical spectroscopic processes

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

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

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

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

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

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

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

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

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

The symmetry of single-molecule conduction

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

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

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

Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

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