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List of works by Tiffany R Walsh

A Bespoke Force Field To Describe Biomolecule Adsorption at the Aqueous Boron Nitride Interface

scientific article published on 25 November 2019

A multipole-based water potential with implicit polarization for biomolecular simulations.

scientific article published in April 2009

A robust and reproducible procedure for cross-linking thermoset polymers using molecular simulation

scientific article published on 29 January 2016

Adsorption of DNA Fragments at Aqueous Graphite and Au(111) via Integration of Experiment and Simulation.

scientific article published on 8 September 2017

Aqueous Peptide-TiO2 Interfaces: Isoenergetic Binding via Either Entropically or Enthalpically Driven Mechanisms

scientific article published on 29 June 2016

Aziridine Scaffolds for the Detection and Quantification of Hydrogen-Bonding Interactions through Transition-State Stabilization

scientific article published on 22 December 2010

Binding affinities of amino acid analogues at the charged aqueous titania interface: implications for titania-binding peptides

scientific article

Biointerface Structural Effects on the Properties and Applications of Bioinspired Peptide-Based Nanomaterials

scientific article published on 29 August 2017

Biomolecular Material Recognition in Two Dimensions: Peptide Binding to Graphene, h-BN, and MoS2 Nanosheets as Unique Bioconjugates

scientific article published on 25 October 2019

Biomolecular adsorption at aqueous silver interfaces: first-principles calculations, polarizable force-field simulations, and comparisons with gold

scientific article published on 14 October 2013

Biomolecular recognition principles for bionanocombinatorics: an integrated approach to elucidate enthalpic and entropic factors.

scientific article published on 14 October 2013

Chemistry of (and on) Transition Metal Clusters: A Fourier Transform Ion Cyclotron Resonance Study of the Reaction of Niobium Cluster Cations with Nitric Oxide

scientific article published on 01 January 2009

Communications: The structure of Rh8+ in the gas phase

scientific article published on 01 January 2010

Complete Structure of an Epithelial Keratin Dimer: Implications for Intermediate Filament Assembly

scientific article published on 16 July 2015

Computational chemistry for graphene-based energy applications: progress and challenges

scientific article published on April 2015

Control of Pyramidal Inversion Rates by Redox Switching

scientific article published on 01 November 2006

Controlled synthesis of highly-branched plasmonic gold nanoparticles through peptoid engineering.

scientific article published on 13 June 2018

Correction: Determination of Kamlet–Taft parameters for selected solvate ionic liquids

scientific article published on 08 July 2016

Design Rules for Enhanced Interfacial Shear Response in Functionalized Carbon Fiber Epoxy Composites.

scientific article

Design Traits for Diblock Copolymer Coating Properties on NaGdF<sub>4</sub> Upconversion Nanoparticles

scientific article published in 2022

Determination of Kamlet–Taft parameters for selected solvate ionic liquids

scientific article published on 01 May 2016

Dramatic size effects and evidence of structural isomers in the reactions of rhodium clusters, Rhn+/-, with nitrous oxide.

scientific article

Ductile thermoset polymers via controlling network flexibility

scientific article published on 01 June 2015

Effect of calcium ions on peptide adsorption at the aqueous rutile titania (110) interface

scientific article published on 31 August 2018

Efficient conformational sampling of peptides adsorbed onto inorganic surfaces: insights from a quartz binding peptide

scientific article

Efficient simulations of the aqueous bio-interface of graphitic nanostructures with a polarisable model

scientific article published on 01 May 2014

Electronic properties of a graphene device with peptide adsorption: insight from simulation.

scientific article

Elucidating Polymorph-Selective Bioadsorption on Chitin Surfaces

scientific article published on 28 January 2019

Elucidating the influence of materials-binding peptide sequence on Au surface interactions and colloidal stability of Au nanoparticles

scientific article published on 08 December 2016

Elucidating the influence of polymorph-dependent interfacial solvent structuring at chitin surfaces

scientific article published on 21 June 2016

Elucidating the mechanisms of nanodiamond-promoted structural disruption of crystallised lipid

scientific article published on 21 September 2016

Equilibrium conformational ensemble of the intrinsically disordered peptide n16N: linking subdomain structures and function in nacre.

scientific article published on 20 November 2014

Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems

scientific article published in February 2005

Experimental and theoretical tools to elucidate the binding mechanisms of solid-binding peptides

scientific article published on 05 April 2019

Facet selectivity in gold binding peptides: exploiting interfacial water structure

scientific article published on 23 June 2015

Facet-Specific Adsorption of Tripeptides at Aqueous Au Interfaces: Open Questions in Reconciling Experiment and Simulation.

scientific article published on 30 March 2017

First-principles molecular dynamics simulations of NH4(+) and CH3COO(-) adsorption at the aqueous quartz interface

scientific article published in December 2012

GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100).

scientific article published on 13 February 2013

Identifying Affinity Classes of Inorganic Materials Binding Sequences via a Graph-Based Model.

scientific article published on January 2015

Infrared induced reactivity on the surface of isolated size-selected clusters: dissociation of N2O on rhodium clusters.

scientific article published in February 2010

Infrared-Induced Reactivity of N2O on Small Gas-Phase Rhodium Clusters

scientific article published on 10 March 2011

Interplay of sequence, conformation, and binding at the Peptide-titania interface as mediated by water

scientific article published in July 2009

Investigation of the influence of surface defects on peptide adsorption onto carbon nanotubes

scientific article published on 10 June 2010

Material composition and peptide sequence affects biomolecule affinity to and selectivity for h-boron nitride and graphene

scientific article published on 07 July 2020

Moisture Ingress at the Molecular Scale in Hygrothermal Aging of Fiber-Epoxy Interfaces

scientific article published on 23 November 2020

Molecular dynamics simulations of peptide carboxylate hydration

scientific article published on 29 August 2006

Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces

scientific article published in February 2009

Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices.

scientific article published on 15 June 2016

Organic-Silica Interactions in Saline: Elucidating the Structural Influence of Calcium in Low-Salinity Enhanced Oil Recovery

scientific article published on 8 September 2017

Oxides of small Rhodium clusters: Theoretical investigation of experimental reactivities

scientific article published on 01 September 2008

Pathways to Structure-Property Relationships of Peptide-Materials Interfaces: Challenges in Predicting Molecular Structures

scientific article published on 30 June 2017

Peptide-Directed PdAu Nanoscale Surface Segregation: Toward Controlled Bimetallic Architecture for Catalytic Materials

scientific article published in September 2016

Photochemical control of molecular motion associated with pyramidal inversion

scientific article published in July 2013

Plasmon-enhanced two-photon-induced isomerization for highly-localized light-based actuation of inorganic/organic interfaces.

scientific article published on 2 February 2016

Predictions of Pattern Formation in Amino Acid Adlayers at the In Vacuo Graphene Interface: Influence of Termination State

scientific article published on 30 October 2019

Probing nano-patterned peptide self-organisation at the aqueous graphene interface

scientific article published on 6 December 2017

Probing the molecular mechanisms of quartz-binding peptides

scientific article

Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy.

scientific article published on December 2010

Relaxation dynamics and structural isomerism in Nb10 and Nb10+.

scientific article published in May 2006

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions.

scientific article

Side-chain effects on the co-existence of emergent nanopatterns in amino acid adlayers on graphene

scientific article published on 22 June 2020

Solution study of engineered quartz binding peptides using replica exchange molecular dynamics.

scientific article published on 22 October 2010

Structural Disruption of an Adenosine-Binding DNA Aptamer on Graphene: Implications for Aptasensor Design

scientific article published on 24 October 2017

Structural isomers and reactivity for Rh6 and Rh6+.

scientific article

Structure and Properties of Citrate Overlayers Adsorbed at the Aqueous Au(111) Interface

scientific article published on 12 December 2014

Structure of Arginine Overlayers at the Aqueous Gold Interface: Implications for Nanoparticle Assembly

scientific article published on 25 June 2014

Structure of the electrical double layer at aqueous gold and silver interfaces for saline solutions

scientific article published on 04 September 2014

Study of boron–nitrogen dative bonds using azetidine inversion dynamics

scientific article published on 01 March 2013

Testing the transferability of a coarse-grained model to intrinsically disordered proteins

scientific article published on 12 November 2015

Toward a modular multi-material nanoparticle synthesis and assembly strategy via bionanocombinatorics: bifunctional peptides for linking Au and Ag nanomaterials

scientific article published on November 2016

Triggering nanoparticle surface ligand rearrangement via external stimuli: light-based actuation of biointerfaces

scientific article published on 24 July 2015

Tuning the Structure and Chiroptical Properties of Gold Nanoparticle Single Helices via Peptide Sequence Variation

scientific article published on 19 September 2019

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