N. Hush

发表

Long-range photoinduced through-bond electron transfer and radiative recombination via rigid nonconjugated bridges: distance and solvent dependence

H. Oevering, M. Paddon-Row, M. Heppener, 1987 .

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

Laura K. McKemmish, N. Hush, A. Mark, 2009, Proceedings of the National Academy of Sciences.

Ionization potentials and electron affinities of conjugated hydrocarbon molecules and radicals

N. Hush, J. Pople, 1955 .

Frequency-based quantum computers from a Chemist's perspective

N. Hush, J. Reimers, D. Kedziora, 2012 .

Formation of gold-methanethiyl self-assembled monolayers.

N. Hush, J. Reimers, Yun Wang, 2007, Journal of the American Chemical Society.

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

Stefano de Gironcoli, N. Hush, J. Reimers, 2007, Journal of the American Chemical Society.

Quantum Chemical Study of the Properties of Molecular Hydrogen Complexes of Osmium(II): A Comparison of Density Functional and Conventional ab Initio Methods

N. Hush, I. Bytheway, A. Bácskay, 1996 .

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

N. Hush, J. Reimers, 1989 .

Hole localization and broken symmetry: a theoretical study of core electron ionization in the Li2 molecule

N. Hush, G. Bacskay, G. Bryant, 1987 .

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

N. Hush, J. Reimers, A. Bilić, 2003 .

Molecular electronic properties of fused rigid porphyrin-oligomer molecular wires

N. Hush, J. Reimers, M. Crossley, 1996 .

Finite field method calculations. V. Raman scattering activities and infrared absorption intensities for H2O, D2O, CH4 and CD4

N. Hush, I. G. John, C. B. Bacskay, 1979 .

Finite electric field SCF calculations of molecular polarizabilities: Absolute polarizabilities

N. Hush, M. Williams, 1970 .

Finite-perturbation SCF valence-shell calculations of molecular polarizability and hyperpolarizability components

N. Hush, M. Williams, 1970 .

On the structure, lattice energy and 14N nuclear quadrupole coupling constant of solid HCN

N. Hush, B. Jönsson, P. L. Cummins, 1988 .

Ab initio quantum chemical studies of the electronic properties of the hydrogen bonded N2HF, N2HCl, (HCN)2 and NH3HCN complexes

N. Hush, P. L. Cummins, G. Bacskay, 1987 .

Reactions of molecules at electrodes

N. Hush, 1971 .

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

Noel S. Hush, Jeffrey R. Reimers, N. Hush, 1999 .

Inequivalent XPS binding energies in symmetrical delocalized mixed-valence complexes

N. Hush, 1975 .

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

N. Hush, J. Reimers, M. Hutter, 2001, Journal of the American Chemical Society.

Comparison of multipole moment expansions by direct summation or finite-field SCF methods with full electrostatic interaction energies: Application to CO and N2

N. Hush, J. Gready, C. B. Bacskay, 1978 .

MODELING THE BACTERIAL PHOTOSYNTHETIC REACTION CENTER. 1. MAGNESIUM PARAMETERS FOR THE SEMIEMPIRICAL AM1 METHOD DEVELOPED USING A GENETIC ALGORITHM

Michael C. Hutter, Noel S. Hush, Jeffrey R. Reimers, 1998 .

A polarographic investigation of some metal tetradehydrocorrins

N. Hush, J. Dyke, 1973 .

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

N. Hush, J. Reimers, J. Zeng, 1993 .

A density matrix approach to double well transfer: effects of asymmetry on the tunneling rate

N. Hush, S. Nordholm, P. H. Cribb, 1979 .

INDO/S parameters for gold

N. Hush, J. Reimers, W. Shapley, 2002 .

Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on au(111).

N. Hush, J. Reimers, D. Tanner, 2014, Journal of the American Chemical Society.

Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles

N. Hush, J. Reimers, M. Ford, 2017 .

The effects of intermolecular interactions on the electric field gradients in ice and liquid water

N. Hush, P. L. Cummins, G. Bacskay, 1987 .

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

N. Hush, J. Reimers, M. Ford, 2016 .

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

N. Hush, L. Niu, J. Reimers, 2015, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

N. Hush, J. Reimers, A. Freiberg, 2007, The Journal of chemical physics.

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

N. Hush, J. Reimers, A. Rendell, 2003 .

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

N. Hush, J. Reimers, 1996 .

Quantum chemical study of the HCl molecule and its binary complexes with CO, C2H2, C2H4, PH3, H2S, HCN, H2O and NH3: Hydrogen bonding and its effect on the 35Cl nuclear quadrupole coupling constant

N. Hush, G. Bacskay, D. Kerdraon, 1990 .

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

W. M. Campbell, N. Hush, J. Reimers, 2007 .

The effect of intermolecular interactions on the 2H and 17O quadrupole coupling constants in ice and liquid water

N. Hush, B. Halle, P. L. Cummins, 1985 .

Satellites in the 304 AA photoelectron spectrum of Xe

N. Hush, S. Suzer, 1977 .

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

N. Hush, M. Crossley, R. Binstead, 1991 .

An ab initio SCF calculation of the polarizability tensor, polarizability derivatives and Raman scattering activities of the water-dimer molecule

N. Hush, G. Bacskay, D. Swanton, 1984 .

Homogeneous Conversion of Methane to Methanol. 1. Catalytic Activation and Functionalization of Methane by cis-Platin in Sulfuric Acid: A Density Functional Study of the Thermochemistry

N. Hush, G. Bacskay, K. Mylvaganam, 1999 .

Homogeneous Conversion of Methane to Methanol. 2. Catalytic Activation of Methane by cis- and trans-Platin: A Density Functional Study of the Shilov Type Reaction

N. Hush, G. Bacskay, K. Mylvaganam, 2000 .

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

N. Hush, J. Reimers, M. Crossley, 1994 .

Near doubling of H-H bond length in the [open quotes]stretched[close quotes] osmium molecular hydrogen complex [Os(NH[sub 3])[sub 4]OAc([eta][sup 2]-H[sub 2])][sup +]: A theoretical study

N. Hush, G. Bacskay, J. Craw, 1993 .

Absorption Spectra of Crystals Containing Transition Metal Ions

R. Hobbs, N. Hush, 2007 .

Ground-state inversion method applied to calculation of molecular photoionization cross-sections by atomic extrapolation: Interference effects at low energies

N. Hush, S. Nordholm, P. R. Hilton, 1980 .

The ground state inversion potential method: Application to the calculation of photoionization cross sections

N. Hush, S. Nordholm, P. R. Hilton, 1977 .

The effect of intermolecular interactions on the electric field gradients in solid ammonia, tetrazole and imidazole

N. Hush, P. L. Cummins, G. B. Backsay, 1987 .

Structure and relative stabilities of isomers of C2H2N+: an ab initio molecular orbital study

N. Hush, G. Bacskay, G. Willett, 1983 .

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

N. Hush, J. Reimers, 1994 .

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

N. Hush, J. Reimers, 1991 .

Electron Interaction in Hydrocarbon Multiple Ions

N. Hush, J. Blackledge, 1955 .

The effect of alkali-metal ion association on the electronic spectra of the mononegative ions of naphthalene and anthracene

N. Hush, J. R. Rowlands, 1963 .

Influence of the Crystal‐Field Potential on Interionic Separation in Salts of Divalent Iron‐Group Ions

N. Hush, M. Pryce, 1958 .

Radii of Transition Ions in Crystal Fields

N. Hush, M. Pryce, 1957 .

The symmetry of single-molecule conduction.

N. Hush, J. Reimers, A. Gagliardi, 2006, The Journal of chemical physics.

Carbon monoxide bond length, force constant and infrared intensity variations in strong electric fields: Valence-shell calculations, with applications to properties of adsorbed and complexed CO

N. Hush, M. Williams, 1974 .

Successive Ionization Potentials of Unsaturated Hydrocarbons

N. Hush, 1957 .

Reflectance spectrum and electronic states of the CuCl53- ion in a number of crystal lattices

G. C. Allen, N. Hush, 1967 .

Charge delocalization in the special-pair radical cation of mutant reaction centers of Rhodobacter sphaeroides from Stark spectra and nonadiabatic spectral simulations.

N. Hush, S. Boxer, J. Reimers, 2006, The journal of physical chemistry. B.

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

N. Hush, J. Reimers, 2004, Journal of the American Chemical Society.

The ESR spectra of metal phthalocyanine negative ions

J. R. Yandle, N. Hush, D. W. Clack, 1967 .

Distance dependence of photoinduced electron transfer through non-conjugated bridges

H. Oevering, M. Paddon-Row, M. Heppener, 1985 .

Photoinduced Electron Transfer Through Long Rigid Non-Conjugated Bridges: Theory and Experiment for Model Systems

N. Hush, 1987 .

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

Laura K. McKemmish, N. Hush, J. Reimers, 2011, The Journal of chemical physics.

Distance Dependence of Electron Transfer Rates

N. Hush, 1985 .

Study of valence-level splitting in a porphin-type π-cation dimer by He(I) photoelectron spectroscopy

N. Hush, A. S. Cheung, 1977 .

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

N. Hush, J. Reimers, A. Gagliardi, 2007, The journal of physical chemistry. A.

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

N. Hush, J. Reimers, M. Crossley, 2002 .

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

N. Hush, J. Reimers, N. Lambropoulos, 2002 .

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

N. Hush, J. Reimers, M. Crossley, 1998 .

Molecular electronic properties of fused rigid porphyrin-oligomer molecular wires

N. Hush, J. Reimers, M. Crossley, 1996 .

Intervalence‐Transfer Absorption. Part 2. Theoretical Considerations and Spectroscopic Data

N. Hush, N. S. Hush, 2007 .

Reduction potentials of some metal phthalocyanines

N. Hush, I. S. Woolsey, D. W. Clack, 1976 .

Successive One-Electron Reduction Potentials of Porphins and Metal Prophins in Dimethylformamide

N. Hush, D. W. Clack, 1965 .

Single-crystal EPR study of a mixed-valence ruthenium dimer ion: the ground state of the creutz-taube complex

N. Hush, A. Edgar, J. Beattie, 1980 .

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

N. Hush, J. Reimers, 1990 .

Chemical Control of Tautomerization‐Based Molecular Electronic and Color Switches

N. Hush, J. Reimers, L. E. Hall, 1998 .

Reduction potentials of some metal phthalocyanines

N. Hush, I. S. Woolsey, D. W. Clack, 1976 .

Current-potential relationships in the reduction of samarium and europium perchlorates in dimethyl-formamide at a dropping mercury electrode

N. Hush, J. Dyke, 1974 .

A polarographic investigation of some metal tetradehydrocorrins

N. Hush, J. Dyke, 1973 .

Ground-state energies of mono-, di-, tri- and tetranegative ions of porphins and their metal complexes

N. Hush, 1966 .

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

N. Hush, J. Reimers, M. Crossley, 2013, Nanotechnology.

Intervalence‐Transfer Absorption. Part 1. Qualitative Evidence for Intervalence‐Transfer Absorption in Inorganic Systems in Solution and in the Solid State

G. C. Allen, N. Hush, 2007 .

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

Adrian T. Wong, Noel S. Hush, Jeffrey R. Reimers, 1990 .

Homogeneous and heterogeneous optical and thermal electron transfer

N. Hush, N. S. Hush, 1968 .

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

N. Hush, J. Reimers, B. B. Wallace, 2008, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

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

N. Hush, J. Reimers, Zheng-Li Cai, 2005 .

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

N. Hush, J. Reimers, 1990 .

Electron transfer in retrospect and prospect 1: Adiabatic electrode processes

N. Hush, 1999 .

Electron transfer in retrospect and prospect

N. Hush, 1999 .

Semi-empirical SCF MO calculations of the electronic structures of CH3F and CH3F– and their significance for adiabatic electrode processes involving bond-breaking

N. Hush, G. Segal, 1968 .

Ions in Solution : R.W. Gurney, reprinted by Dover Publications Inc., New York, 1962, vii + 206 pages, $1.50

N. Hush, 1963 .

The electroreduction of organic iodides and organomercuric halides

K. B. Oldham, N. Hush, 1963 .

Electron delocalization in the mixed-valence .mu.-pyrazine-decaamminediruthenium(5+) ion

N. Hush, P. Taylor, J. Beattie, 1976 .

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

N. Hush, J. Reimers, Noel S. Hush, 1991 .

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

Karina Sendt, Jeffrey R Reimers, Noel S Hush, 2002, Journal of the American Chemical Society.

Mechanism of the ZnII/Zn(Hg) exchange: Part 2: catalysis by halide and thiocyanatk ions

N. Hush, J. Blackledge, 1963 .

Mechanism of the ZnII/Zn(Hg) exchange: Part 1 : the Zn2+/Zn(Hg) exchange

N. Hush, J. Blackledge, 1963 .

Adiabatic Rate Processes at Electrodes. I. Energy-Charge Relationships

N. Hush, 1958 .

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

N. Hush, J. Reimers, 1999 .

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

N. Hush, J. Reimers, 1995 .

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

N. Hush, J. Reimers, M. Crossley, 1995 .

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

Maxwell J. Crossley, Noel S. Hush, Jeffrey R. Reimers, 1999 .

Mixed valence: origins and developments

N. Hush, P. Day, R. Clark, 2008, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.

Solvent effects on metal to ligand charge transfer excitations

N. Hush, J. Reimers, 1998 .

Adiabatic theory of outer sphere electron-transfer reactions in solution

N. Hush, N. S. Hush, 1961 .

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

N. Hush, J. Reimers, J. Zeng, 1993 .

All-Valence Electron CNDO Calculations on Transition Metal Complexes

J. R. Yandle, N. Hush, D. W. Clack, 1972 .

Solvent effects on the electronic spectra of transition metal complexes.

Noel S. Hush, Jeffrey R. Reimers, N. Hush, 2000, Chemical reviews.

Relating transition-state spectroscopy to standard chemical spectroscopic processes

N. Hush, J. Reimers, 2017 .

The critical role of the transition-state cusp diameter in understanding adiabatic and non-adiabatic electron transfer

N. Hush, J. Reimers, 2017, Russian Journal of Electrochemistry.

Diabatic models with transferrable parameters for generalized chemical reactions

Laura K. McKemmish, N. Hush, J. Reimers, 2017 .

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

N. Hush, J. Reimers, R. McKenzie, 2015, Physical chemistry chemical physics : PCCP.

The analytic configuration interaction gradient method: The calculation of one electron properties

Alistair P. Rendell, N. Hush, N. Handy, 1987 .

A quantum chemical study of the infrared absorption intensities of the isolectronic C3v systems NH3, H3O+ and CH−3

N. Hush, G. Bacskay, D. Swanton, 1986 .

A quantum chemical study of the infrared absorption intensities of the isoelectronic C2v systems H2F+, H2O and NH−2

N. Hush, G. Bacskay, D. Swanton, 1986 .

Light-induced giant dipoles in simple model compounds for photosynthesis

John M. Warman, E. Cotsaris, H. Oevering, 1986, Nature.

Ab initio quantum chemical studies of electric field gradients in the hydrogen bonded molecular nitrogen-hydrogen fluoride and molecular nitrogen-hydrogen chloride complexes

N. Hush, P. L. Cummins, G. Bacskay, 1985 .

An ab initio SCF calculation of the dipole-moment derivatives and infrared-absorption intensities of the water-dimer molecule

N. Hush, G. Bacskay, D. Swanton, 1983 .

Finite field method calculations. VI. Raman scatering activities, infrared absorption intensities and higher-order moments: SCF and CI calculations for the isotopic derivatives of H2O and SCF calculations for CH4

N. Hush, G. Bacskay, I. G. John, 1980 .

Finite-field method calculations. IV. Higher-order moments, dipole moment gradients, polarisability gradients and field-induced shifts in molecular properties: Application to N2, CO, CN−, HCN and HNC

N. Hush, J. Gready, G. Bacskay, 1978 .

Calculation of electrostatic interaction energies in physisorption studies of ionic surfaces

N. Hush, J. Gready, G. Bacskay, 1978 .

Finite-field method calculations of molecular polarisabilities. I. Theoretical basis and limitations of SCF and Galerkin treatments

N. Hush, J. Gready, G. Bacskay, 1977 .

Finite electric field valence-shell calculations of molecular hyperpolarizabilities

N. Hush, M. Williams, 1972 .

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

Lars Goerigk, Maxine Sintic, Jeffrey R Reimers, 2015, Proceedings of the National Academy of Sciences.

NMR resonance splitting of urea in stretched hydrogels: proton exchange and (1)H/(2)H isotopologues.

N. Hush, P. Kuchel, G. Bacskay, 2014, Journal of magnetic resonance.

Sublevel phosphorescence spectra of anthraquinone. I. Site selective sublevel phosphorescence spectra for octane and hexane solutions. . Toshiro Murao and Tohru Azumi 4460 High-Rydberg atomic fragments from electron-impact dissociation of molecules.

W. C. Lineberger, N. Hush, D. Pritchard, 1979 .

DIFFRACTION ANALYSIS OF THE PHOTOIONISATION CROSS SECTIONS OF WATER, AMMONIA AND METHANE

N. Hush, S. Nordholm, D. Kilcoyne, 1986 .

Electron Delocalization, Structure and Dynamics in Mixed-Valence Systems

N. Hush, 1980 .

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

N. Hush, J. Reimers, W. Shapley, 2003 .

Nature of the special-pair radical cation in bacterial photosynthesis

N. Hush, J. Reimers, M. Hutter, 2000 .

Finite electric field valence shell calculations of polarizability gradients and raman depolarization ratios for diatomic molecules

N. Hush, M. Williams, 1972 .

The prediction of nuclear quadrupole moments from ab initio quantum chemical studies on small molecules. II. The electric field gradients at the 17O, 35Cl, and 2H nuclei in CO, NO+, OH−, H2O, CH2O, HCl, LiCl, and FCl

N. Hush, P. L. Cummins, G. Bacskay, 1987 .

Ab initio quantum chemical study of the molecular and spectroscopic (infrared and Raman) properties of sulfur dioxide: Comparison with ozone

Alistair P. Rendell, N. Hush, A. Rendell, 1988 .

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

N. Hush, J. Reimers, R. Kobayashi, 2019, The Journal of chemical physics.

Phenate ion and the Fe3+PhO− ion-pair complex

N. Hush, 2010 .

An Azanorbornadiene Anchor For Molecular-Level Construction On Silicon(100)

N. Hush, J. Reimers, M. Hersam, 2004 .

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

N. Hush, J. Reimers, G. Bacskay, 1992 .

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

N. Hush, J. Reimers, G. Bacskay, 1992 .

Optical and thermal electron transfer in rigid difunctional molecules of fixed distance and orientation

M. Paddon-Row, A. Oliver, E. Cotsaris, 1987 .

Ab initio polarizability derivatives for methane: an application to Raman intensities of overtone and combination bands

N. Hush, G. Bacskay, A. Wong, 1991 .

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

Laura K. McKemmish, N. Hush, J. Reimers, 2015, Physical chemistry chemical physics : PCCP.

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

Noel S. Hush, Jeffrey R. Reimers, N. Hush, 2003 .

The role of tunnelling in light atom diffusion in metals: A comparison of resonant and non-resonant theoretical approaches

N. Hush, S. Nordholm, P. H. Cribb, 1980 .

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

N. Hush, J. Reimers, 1993 .

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

N. Hush, J. Reimers, 1990 .

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

David M. Sammeth, N. Hush, J. Reimers, 1990 .

Long-range exchange contribution to singlet-singlet energy transfer in a series of rigid bichromophoric molecules

H. Oevering, M. Paddon-Row, J. Verhoeven, 1988 .

Optical and Thermal Electron Transfer in Rigid Difunctional Molecules of Fixed Distance and Orientation.

M. Paddon-Row, A. Oliver, E. Cotsaris, 1987 .

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

N. Hush, J. Reimers, G. Solomon, 2005, The Journal of chemical physics.

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

Jeffrey R. Reimers, N. Hush, J. Reimers, 1994 .

The role of electrostatics in molecular interactions: prediction of shapes and electronic properties of weakly bound complexes

Alistair P. Rendell, N. Hush, A. Rendell, 1986 .

The validity of electrostatic predictions of the shapes of van der Waals dimers

Alistair P. Rendell, N. Hush, A. Rendell, 1985 .

An ab initio quantum chemical study of the hydrogen‐ and ‘‘anti’’‐hydrogen‐bonded HF/ClF and HF/Cl2 dimers

N. Hush, A. Rendell, G. Bacskay, 1987 .

Unlinked cluster effects in molecular electronic structure. III. Potential curve for the CN− ion and the adiabatic electron affinity of CN

N. Hush, P. Taylor, G. Bacskay, 1979 .

The infrared absorption intensities of the water molecule: A quantum chemical study

N. Hush, G. Bacskay, D. Swanton, 1986 .

Electronic spectra of tris(.mu.-halo)bis(triammineruthenium)(2+) ions: evidence for delocalized mixed-valence D3h ruthenium(II, III) ground states

N. Hush, J. Beattie, V. Ellis, 1984 .

Comparison of the effects of symmetric versus asymmetric H bonding on 2H and 17O nuclear quadrupole coupling constants: Application to formic acid and the hydrogen diformate anion

N. Hush, J. Gready, G. B. Backsay, 1982 .

Unlinked cluster effects in molecular electronic structure. II. Pair correlations in the molecules HCN and HNC

N. Hush, P. Taylor, G. Bacskay, 1978 .

Unlinked cluster effects in molecular electronic structure. I. The HCN and HNC molecules

Peter R. Taylor, George B. Bacskay, N. Hush, 1978 .

The prediction of nuclear quadrupole moments from abinitio quantum chemical studies on small molecules. I. The electric field gradients at the 14N and 2H nuclei in N2, NO, NO+, CN, CN−, HCN, HNC, and NH3

N. Hush, R. Ahlrichs, P. L. Cummins, 1987 .

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

N. Hush, J. Reimers, M. Ford, 2016, Proceedings of the National Academy of Sciences.

Finite-field method calculations. III. Dipole moment gradients, polarisability gradients and field-induced shifts in bond lengths, vibrational levels,

Jill E. Gready, Noel S. Hush, George B. Bacskay, 1977 .

Analysis of photoionisation cross sections of molecular fluorine and chlorine, and hydrogen chloride by a pseudo-atomic diffraction theory: interference enhancement and its dependence on orbital type

N. Hush, S. Nordholm, D. Kilcoyne, 1986 .

An analysis of photoionisation cross sections for carbon monoxide and dioxide and nitrous oxide by diffraction theory

N. Hush, S. Nordholm, D. Kilcoyne, 1986 .

Satellite structure in the atomic UV photoelectron spectra of Zn, Cd, and Hg observed at different wavelengths

N. Hush, S. Suzer, 1977 .

Finite-field method calculations of molecular polarisabilities. II. Theoretical analysis of the correlation corrections with application to some pseudo-two-electron systems

N. Hush, J. Gready, G. Bacskay, 1977 .

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.

N. Hush, J. Reimers, A. Bilić, 2005, The Journal of chemical physics.

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

N. Hush, J. Reimers, Zheng-Li Cai, 2003, Annals of the New York Academy of Sciences.

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

Leo Radom, Noel S. Hush, N. Hush, 2018, Biographical Memoirs of Fellows of the Royal Society.

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

Alan E Mark, Laura K McKemmish, Laura K. McKemmish, 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

Coexistence of multiple conformations in cysteamine monolayers on Au(111).

N. Hush, J. Reimers, J. Ulstrup, 2005, The journal of physical chemistry. B.

Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and why

N. Hush, J. Reimers, M. Ford, 2017 .

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

N. Hush, J. Reimers, Q. Chi, 2011 .

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

N. Hush, J. Reimers, Yun Wang, 2007 .

Ionization potentials and donor properties of nucleic acid bases and related compounds

N. Hush, A. S. Cheung, 1975 .

Binding energies of π- and “lone-pair”-levels in mono- and diaza-phenanthrenes and anthracenes: An He(I) photoelectron spectroscopic study

N. Hush, A. S. Cheung, P. R. Hilton, 1975 .

The electronic absorption spectra of phthalocyanine monomers and dimers

N. Hush, I. S. Woolsey, 1971 .

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

N. Hush, J. Reimers, R. Binstead, 2003 .

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

N. Hush, J. Reimers, J. Zeng, 1996 .

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

N. Hush, J. Reimers, C. Woywod, 1995 .

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

Jeffrey R. Reimers, N. Hush, J. Reimers, 1993 .

An Overview of the First Half‐Century of Molecular Electronics

N. Hush, NOEL S. HUSH, 2003, Annals of the New York Academy of Sciences.

Interference-induced electron- and hole-conduction asymmetry

N. Hush, J. Reimers, G. Solomon, 2011 .

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

Laura K. McKemmish, N. Hush, J. Reimers, 2015, Physical chemistry chemical physics : PCCP.

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

Noel S. Hush, Jeffrey R. Reimers, N. Hush, 2000 .

Predicted bond lengths and π-electron distribution in the fully conjugated corrole ring

N. Hush, J. Dyke, I. S. Woolsey, 1969 .

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

Laura K. McKemmish, N. Hush, J. Reimers, 2015, Physical chemistry chemical physics : PCCP.

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

N. Hush, J. Reimers, M. Crossley, 2004 .

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

N. Hush, J. Reimers, G. Solomon, 2004, The Journal of chemical physics.

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

N. Hush, J. Reimers, 1996 .

Towards efficient molecular wires and switches: the Brooker ions.

N. Hush, J. Reimers, G. Bacskay, 1995, Bio Systems.

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

N. Hush, J. Reimers, A. Gagliardi, 2006, The Journal of chemical physics.

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

N. Hush, J. Reimers, 2004 .

Molecular origins of conduction channels observed in shot-noise measurements.

N. Hush, J. Reimers, A. Gagliardi, 2006, Nano letters.

Chain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfaces.

N. Hush, J. Reimers, Yun Wang, 2011, Journal of the American Chemical Society.

Models for the structure and electronic transmission of carbon nanotubes covalently linked by a molecular bridge via amide couplings

N. Hush, J. Reimers, Jian Wang, 2007 .

Photoionisation of ethylene and benzene: a theoretical analysis of multicentre diffraction effects

N. Hush, S. Nordholm, D. Kilcoyne, 1986 .

Adsorption of ammonia on the gold (111) surface

N. Hush, J. Reimers, J. Hafner, 2002 .

Adsorption sites of maleic anhydride on Si(1 0 0) revisited: inter- versus intra-row attachment

N. Hush, W. Hofer, J. Reimers, 2004 .

The excited states of biphenylene and its negative and positive ions

N. Hush, J. R. Rowlands, 1963 .

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

N. Hush, J. Reimers, R. Kobayashi, 2007, The journal of physical chemistry. B.

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

Ante Bilić, Jeffrey R Reimers, Noel S Hush, 2006, Journal of chemical theory and computation.

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

N. Hush, J. Reimers, A. Bilić, 2002 .

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 shifts

N. Hush, J. Reimers, J. Craw, 1993 .

Theoretical study of the N+2 molecular ion

N. Hush, G. Bacskay, 1976 .

Bond lengths and location of the inner-ring protons in the corrole molecule

N. Hush, J. Dyke, I. S. Woolsey, 1971 .

Relationship between H−D Spin−Spin Coupling and Internuclear Distance in Molecular Hydrogen Complexes

N. Hush, 1997 .

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

N. Hush, J. Reimers, A. Bilić, 2004 .

The coupled-pair approximation in a basis of independent-pair natural orbitals

N. Hush, P. Taylor, G. Bacskay, 1976 .

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

N. Hush, M. Hutter, J. M. Hughes, 1999 .

A quantum chemical computational study of the relative stabilities of cis- and trans-platinum dichloride in aqueous solution

N. Hush, G. Bacskay, J. Schamberger, 2005 .

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

N. Hush, J. Reimers, Peter J. Canfield, 2006, The Journal of chemical physics.

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

N. Hush, J. Reimers, 1995 .

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

N. Hush, J. Reimers, J. Zeng, 1996 .

Hyperfine structure in the electron spin resonance spectra of reduced porphins

N. Hush, J. R. Rowlands, 1967 .

Oscillator strengths in porphyrins

N. Hush, M. Williams, 1971 .

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.

N. Hush, A. Mark, J. Reimers, 2014, Physics of life reviews.

Electron transfer via dithiaspiroalkane linkages. Nature of long-range through-bond electronic coupling in disulfoxide radical cations and bis(metal) complexes and implications for the characterization of the sulfoxide bond

N. Hush, A. Rendell, G. Bacskay, 1988 .

Crystal and molecular structure of the mixed-valence ruthenium dimer tris(.mu.-bromo)bis(triammineruthenium)(2+) tetrabromozincate(II), [(NH3)3RuBr3Ru(NH3)3](ZnBr4)

N. Hush, T. Hambley, J. Beattie, 1988 .

Photoionization cross section of water by an atomic extrapolation method

N. Hush, P. R. Hilton, Sture Hordholm, 1979 .

Molecular orbital theory

N. Hush, 1965 .

Molecules in electric fields

N. Hush, G. Bacskay, 1974 .

Some Historical Notes on Chemical Charge Transfer

N. Hush, J. Ulstrup, 1997 .

Simulations of Inelastic Tunnelling in Molecular Bridges

A. Carlo, N. Hush, J. Reimers, 2006 .

Parameters of Electron-Transfer Kinetics

N. Hush, 1982 .

Simulation of the Au(111)-(22 ×√3) surface reconstruction

N. Hush, J. Reimers, Yun Wang, 2007 .

Thermal and optical electron transfer probabilities in biological systems

N. Hush, 1983 .

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

N. Hush, J. Reimers, L. E. Hall, 2000 .

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

N. Hush, J. Reimers, J. Zeng, 1995 .

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

N. Hush, J. Reimers, Noel S. Hush, 1995 .

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

A. Carlo, N. Hush, J. Reimers, 2007 .

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

N. Hush, J. Reimers, J. Zeng, 1993 .

Cool computing

N. Hush, 2003, Nature materials.

Donor, acceptor, and self-quenching of the giant-dipole state of a rigid, σ-bond separated, donor-acceptor molecular assembly

H. Oevering, M. Paddon-Row, A. Oliver, 1986 .

H−D Spin−Spin Coupling in Stretched Molecular Hydrogen Complexes of Osmium(II): Density Functional Studies of JHD

N. Hush, G. Bacskay, I. Bytheway, 1996 .

STRETCHED MOLECULAR HYDROGEN COMPLEXES OF OSMIUM(II) : A QUANTUM CHEMICAL STUDY OF THE INFLUENCE OF THE TRANS LIGAND ON GEOMETRIES, SPIN-SPIN COUPLING CONSTANTS, BONDING, AND CHARGE DISTRIBUTIONS

N. Hush, G. Bacskay, J. Craw, 1994 .

Magnetic circular dichroism and theoretical studies of the excited states of magnesium phthalocyanine negative ions

N. Hush, R. Linder, J. R. Rowlands, 1971 .

Electronic spectra of metal corrole anions

N. Hush, J. Dyke, I. S. Woolsey, 1974 .

Electrode reactions of the methyl halides

N. Hush, 1957 .

Quantum‐mechanical discussion of the gas‐phase formation of quinonedimethide monomers

N. Hush, 1953 .

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

N. Hush, J. Reimers, Q. Chi, 2009 .

The spectroscopy of the low-lying bands in the special-pair radical-cations of photosynthetic reaction centres

N. Hush, J. Reimers, M. Hutter, 1998, Photosynthesis Research.

Crystal-field stabilization and site deformation in crystals and complexes containing transition ions

N. Hush, 1958 .

An Atomistic Approach to Conduction Between Nanoelectrodes Through a Single Molecule

N. Hush, J. Reimers, N. Lambropoulos, 2002, Annals of the New York Academy of Sciences.

On a long-range exchange mechanism for energy transfer in rigid bichromophoric molecules

H. Oevering, M. Paddon-Row, E. Cotsaris, 1988 .

Theory of unimolecular reactions in one dimension

N. Hush, S. Nordholm, P. H. Cribb, 1978 .

Calculation of tunnelling and over-barrier decay rates by a generalised method of beats

N. Hush, S. Nordholm, P. H. Cribb, 1978 .

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

N. Hush, J. Reimers, M. Ford, 2006, Journal of chemical theory and computation.

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

Laura K. McKemmish, N. Hush, J. Reimers, 2015, Physical chemistry chemical physics : PCCP.

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

N. Hush, J. Reimers, J. Zeng, 1993 .

Calculation of dipole moments of some heterocyclic molecules by the CNDO molecular orbital method

J. R. Yandle, N. Hush, 1967 .

On the absolute signs of the CH and CN dipole moment derivatives of HCN

N. Hush, J. Gready, G. Bacskay, 1979 .

UV Subshell photoionisation cross-section of atomic Zn, Cd, and Hg: Experiment and theory

N. Hush, S. Suzer, S. Nordholm, 1977 .

Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and why

N. Hush, J. Reimers, M. Ford, 2017 .

An atomic diffraction theory of molecular photoionization cross sections

N. Hush, S. Nordholm, D. Kilcoyne, 1985 .

A spectroscopic study of Eu(III)/Eu(II) and Sm(III)/Sm(II) solutions in acetonitrile obtained by controlled-potential reduction

N. Hush, J. Dyke, 1972 .

Electronic and resonance raman spectroscopic evidence for identification of μ-trihalobis(triammine-ruthenium)(2+) ions as delocalized Ru(II,III) mixed-valence complexes

N. Hush, J. Beattie, P. Favero, 1984 .

Polymerization of a Semiquinone Ion

N. Hush, D. Mellor, G. Hughes, 1947, Nature.

Calculation of atomic and molecular photoionization cross sections using the ground state inversion potential method

N. Hush, S. Nordholm, Noel S. Hush, 1979 .

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

N. Hush, J. Reimers, M. Ford, 2016, Proceedings of the National Academy of Sciences of the United States of America.

Controlling the stereochemistry and regularity of butanethiol self-assembled monolayers on au(111).

N. Hush, J. Reimers, D. Tanner, 2014, Journal of the American Chemical Society.

Chain-branching control of the atomic structure of alkanethiol-based gold-sulfur interfaces.

N. Hush, J. Reimers, Yun Wang, 2011, Journal of the American Chemical Society.

W. C. Lineberger, N. Hush, D. Pritchard, 1979 .