Prof Tiffany Walsh

Simulation-ready graphene oxide structures with hierarchical complexity: a modular tiling strategy

N Garcia, J Awuah, C Zhao, F Vuković, T Walsh

(2023), Vol. 10, 2D Materials, C1

Single Amino Acid Modifications for Controlling the Helicity of Peptide-Based Chiral Gold Nanoparticle Superstructures

S Brooks, R Jin, V Zerbach, Y Zhang, T Walsh, N Rosi

(2023), Vol. 145, pp. 6546-6553, Journal of the American Chemical Society, Washington, D.C., C1

Using Nitroxides to Enhance Carbon Fiber Interfacial Adhesion and as an Anchor for "Graft to" Surface Modification Strategies

Daniel Eyckens, Jacqui Adcock, James Blinco, Kathryn Fairfull‐Smith, Jessica Harris, Filip Vuković, Siyuan He, Bhagya Dharmasiri, Tiffany Walsh, Paul Francis, Andreas Hendlmeier, Luke Henderson

(2023), pp. 1-10, Macromolecular Rapid Communications, London, Eng., C1

Prediction of chain-growth polymerisation of vinyl ester resin structure at the carbon fibre interface

S He, T Walsh

(2022), Vol. 218, pp. 1-10, Composites Science and Technology, Amsterdam, The Netherlands, C1

Achieving flame retardancy and mechanical integrity via phosphites in bio-based resins

K Custodio, T Walsh

(2022), Vol. 60, pp. 726-735, Journal of Polymer Science, London, Eng., C1

From graphene to graphene oxide: The importance of extended topological defects

A Marsden, M Skilbeck, M Healey, H Thomas, M Walker, R Edwards, N Garcia, F Vukovic, H Jabraoui, T Walsh, J Rourke, N Wilson

(2022), Vol. 24, pp. 2318-2331, Physical Chemistry Chemical Physics, Cambridge, Eng., C1

Modeling-Led Materials-Binding Peptide Design for Hexagonal Boron Nitride Interfaces

R Jin, T Walsh

(2022), Vol. 9, pp. 1-11, Advanced Materials Interfaces, London, Eng., C1

Predicting biomolecule adsorption on MoS₂ nanosheets with high structural fidelity

L Pham, T Walsh

(2022), Vol. 13, pp. 5186-5195, Chemical Science, Cambridge, Eng., C1

ContactAngleCalculator: An Automated, Parametrized, and Flexible Code for Contact Angle Estimation in Visual Molecular Dynamics

Y Wang, A Kiziltas, P Blanchard, T Walsh

(2022), pp. 1-7, Journal of Chemical Information and Modeling, Washington, D.C., C1

Enhanced Interfacial Integrity for Chain Growth Polymer Carbon Fiber Composites via Surface-Initiated Polymerization

S He, T Walsh

(2022), Vol. 14, pp. 27157-27167, ACS Applied Materials and Interfaces, Washington, D.C., C1

Manipulation of peptide-fatty acid bioconjugates on graphene: effects of fatty acid chain length and attachment point

Y Perdomo, R Jin, A Parab, M Knecht, T Walsh

(2022), Vol. 10, pp. 6018-6025, Journal of Materials Chemistry B, Cambridge, Eng., C1

Achieving regioselective materials binding using multidomain peptides

R Jin, N Brljak, R Sangrigoli, T Walsh, M Knecht

(2022), Vol. 14, pp. 14113-14121, Nanoscale, C1

Machine Learning-Aided Exploration of Ultrahard Materials

S Tawfik, P Nguyen, T Tran, T Walsh, S Venkatesh

(2022), Vol. 126, pp. 15952-15961, Journal of Physical Chemistry C, Washington, D.C., C1

Improved Lithium Diffusion in Anion-Substituted Li7TaO6

S Tawfik, T Walsh

(2022), Vol. 126, pp. 16077-16081, Journal of Physical Chemistry C, C1

Blocking Directional Lithium Diffusion in Solid-State Electrolytes at the Interface: First-Principles Insights into the Impact of the Space Charge Layer

G Dobhal, T Walsh, S Tawfik

(2022), Vol. 14, pp. 55471-55479, ACS Applied Materials and Interfaces, C1

Modulation of Peptide-Graphene Interfaces via Fatty Acid Conjugation

A Parab, A Budi, N Brljak, M Knecht, T Walsh

(2021), Vol. 8, Advanced Materials Interfaces, C1

Identification of Parameters Controlling Peptide-Driven Graphene Exfoliation in Aqueous Media

A Parab, R Dureja, R Rao, J Slocik, R Naik, T Walsh, M Knecht

(2021), Vol. 37, pp. 1152-1163, Langmuir, United States, C1

Force fields for water-surface interaction: is reproduction of the experimental water contact angle enough?

L Pham, T Walsh

(2021), Vol. 57, pp. 3355-3358, Chemical Communications, England, C1

Selective manipulation of peptide orientation on hexagonal boron nitride nanosheets

N Brljak, R Jin, T Walsh, M Knecht

(2021), Vol. 13, pp. 5670-5678, Nanoscale, London, Eng., C1

Sequence control over emergent nano-patterns in dipeptide adlayers at the graphene interface

J Awuah, T Walsh

(2021), Vol. 560, Applied Surface Science, C1

Calculation of 1D and 2D densities in VMD: A flexible and easy-to-use code

Y Wang, A Kiziltas, P Blanchard, T Walsh

(2021), Vol. 266, Computer Physics Communications, C1

Predicted structures of calcium aluminosilicate glass as a model for stone wool fiber: effects of composition and interatomic potential

M Turchi, S Perera, S Ramsheh, A Popel, D Okhrimenko, S Stipp, M Solvang, M Andersson, T Walsh

(2021), Vol. 567, Journal of Non-Crystalline Solids, C1

Dynamical Water Ingress and Dissolution at the Amorphous-Crystalline Cellulose Interface

Y Wang, A Kiziltas, A Drews, S Tamrakar, P Blanchard, T Walsh

(2021), Vol. 22, pp. 3884-3891, Biomacromolecules, Washington, D.C., C1

Thermal conductivities and mechanical properties of epoxy resin as a function of the degree of cross-linking

X Wan, B Demir, M An, T Walsh, N Yang

(2021), Vol. 180, International Journal of Heat and Mass Transfer, C1

Controlling the Orientation and Viscoelasticity of Materials-Binding Peptides on Hexagonal Boron Nitride Using Fatty Acids

N Brljak, M Knecht, T Walsh

(2021), Vol. 125, pp. 10621-10628, Journal of Physical Chemistry B, United States, C1

Practical atomistic models of carbon fiber surfaces with tuneable topology and topography

F Vuković, T Walsh

(2021), Vol. 216, Composites Science and Technology, C1

Tuning Materials-Binding Peptide Sequences toward Gold- And Silver-Binding Selectivity with Bayesian Optimization

Z Hughes, M Nguyen, J Wang, Y Liu, M Swihart, M Poloczek, P Frazier, M Knecht, T Walsh

(2021), Vol. 15, pp. 18260-18269, ACS Nano, United States, C1

Carbon fibre surface chemistry and its role in fibre-to-matrix adhesion

D Eyckens, F Stojcevski, A Hendlmeier, J Randall, D Hayne, M Stanfield, B Newman, F Vukovic, T Walsh, L Henderson

(2021), Vol. 9, pp. 26528-26572, Journal of Materials Chemistry A, Cambridge, Eng., C1

Peptide-Driven Exfoliation and Dispersion Mechanisms of Graphene in Aqueous Media

R Jin, F Vuković, T Walsh

(2021), Vol. 12, pp. 11945-11950, Journal of Physical Chemistry Letters, Washington, D.C., C1

Peptide-Driven Exfoliation and Dispersion Mechanisms of Graphene in Aqueous Media

Ruitao Jin, Filip Vukovic, Tiffany Walsh

(2021), Vol. 12, pp. 11945-11950, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, C1

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

J Awuah, T Walsh

(2020), Vol. 16, Small, Germany, C1

Molecular-level insights into biologically driven graphite exfoliation for the generation of graphene in aqueous media

A Parab, A Budi, J Slocik, R Rao, R Naik, T Walsh, M Knecht

(2020), Vol. 124, pp. 2219-2228, Journal of Physical Chemistry C, Washinton, D.C., C1

Using molecular entanglement as a strategy to enhance carbon fiber-epoxy composite interfaces

D Eyckens, B Demir, J Randall, T Gengenbach, L Servinis, T Walsh, L Henderson

(2020), Vol. 196, Composites Science and Technology, C1

DNA hairpin adsorption on gold surfaces: Temperature and salt concentration effects on structure

K Drew, T Walsh

(2020), Vol. 73, pp. 987-1000, Australian Journal of Chemistry, C1

Interaction between Polysialic Acid and the MARCKS-ED Peptide at the Molecular Level

S Iqbal, T Walsh, A Rodger, N Packer

(2020), Vol. 11, pp. 1944-1954, ACS Chemical Neuroscience, United States, C1

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

J Awuah, T Walsh

(2020), Vol. 12, pp. 13662-13673, Nanoscale, London, Eng., C1

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

N Brljak, A Parab, R Rao, J Slocik, R Naik, M Knecht, T Walsh

(2020), Vol. 56, pp. 8834-8837, Chemical Communications, London, Eng., C1

Beyond the ring flip: A molecular signature of the glass-rubber transition in tetrafunctional epoxy resins

F Vuković, S Swan, L Reyes, R Varley, T Walsh

(2020), Vol. 206, Polymer, C1

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

F Vuković, T Walsh

(2020), Vol. 12, pp. 55278-55289, ACS Applied Materials and Interfaces, United States, C1

Elucidating Polymorph-Selective Bioadsorption on Chitin Surfaces

A Brown, T Walsh

(2019), Vol. 5, pp. 594-602, ACS Biomaterials Science and Engineering, United States, C1

Designing carbon fiber composite interfaces using a 'graft-to' approach: Surface grafting density versus interphase penetration

J Randall, D Eyckens, L Servinis, F Stojcevski, L O'Dell, T Gengenbach, B Demir, T Walsh, L Henderson

(2019), Vol. 146, pp. 88-96, Carbon, Amsterdam, The Netherlands, C1

Epoxy-gold nanoparticle nanocomposites with enhanced thermo-mechanical properties: an integrated modelling and experimental study

B Demir, K Chan, D Yang, A Mouritz, H Lin, B Jia, K Lau, T Walsh

(2019), Vol. 174, pp. 106-116, Composites science and technology, Amsterdam, The Netherlands, C1

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

R Bansal, A Care, M Lord, T Walsh, A Sunna

(2019), Vol. 52, pp. 9-18, New biotechnology, Amsterdam, The Netherlands, C1

Simultaneously increasing the hydrophobicity and interfacial adhesion of carbon fibres: a simple pathway to install passive functionality into composites

Chantelle Arnold, Daniel Eyckens, Linden Servinis, Mark Nave, Huaying Yin, Ross Marceau, Jean Pinson, Baris Demir, Tiffany Walsh, Luke Henderson

(2019), Vol. 7, pp. 13483-13494, Journal of materials chemistry a, Cambridge, Eng., C1

Tuning the structure and chiroptical properties of gold nanoparticle single helices via peptide sequence variation

S Mokashi-Punekar, T Walsh, N Rosi

(2019), Vol. 141, pp. 15710-15716, Journal of the American Chemical Society, Washington, D.C., C1

Biomolecular material recognition in two dimensions: peptide binding to graphene, h-BN, and MoS₂ nanosheets as unique bioconjugates

T Walsh, M Knecht

(2019), Vol. 30, pp. 2727-2750, Bioconjugate chemistry, Washington, D.C., C1

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

A Budi, T Walsh

(2019), Vol. 35, pp. 16234-16243, Langmuir, United States, C1

Predictions of Thermo-Mechanical Properties of Cross-Linked Polyacrylamide Hydrogels Using Molecular Simulations

M An, B Demir, X Wan, H Meng, N Yang, T Walsh

(2019), Vol. 2, Advanced Theory and Simulations, C1

A Versatile Computational Procedure for Chain-Growth Polymerization Using Molecular Dynamics Simulations

B Demir, Tiffany Walsh

(2019), Vol. 1, pp. 3027-3038, ACS Applied Polymer Materials, Washington, D.C., C1-1

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

Zak Hughes, Tiffany Walsh

(2018), Vol. 10, pp. 302-311, Nanoscale, Cambridge, Eng., C1

Emergence of order in self-assembly of the intrinsically disordered biomineralisation peptide n16N

G Rutter, A Brown, D Quigley, T Walsh, M Allen

(2018), Vol. 44, pp. 463-469, Molecular simulation, Abingdon, Eng., C1

A predictive model of interfacial interactions between functionalised carbon fibre surfaces cross-linked with epoxy resin

B Demir, K Beggs, B Fox, L Servinis, L Henderson, T Walsh

(2018), Vol. 159, pp. 127-134, Composites science and technology, Amsterdam, The Netherlands, C1

Synergistic interfacial effects of ionic liquids as sizing agents and surface modified carbon fibers

D Eyckens, L Servinis, C Scheffler, E Wölfel, B Demir, T Walsh, L Henderson

(2018), Vol. 6, pp. 4504-4514, Journal of Materials Chemistry A, C1

Peptide-mediated growth and dispersion of au nanoparticles in water via sequence engineering

M Nguyen, Z Hughes, Y Liu, Y Li, M Swihart, M Knecht, T Walsh

(2018), Vol. 122, pp. 11532-11542, Journal of physical chemistry C, Washington, D.C., C1

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

F Yan, L Liu, T Walsh, Y Gong, P El-Khoury, Y Zhang, Z Zhu, J De Yoreo, M Engelhard, X Zhang, C Chen

(2018), Vol. 9, Nature Communications, England, C1

Atomistic Modeling of the Formation of a Thermoset/Thermoplastic Interphase during Co-Curing

M Laurien, B Demir, H Büttemeyer, A Herrmann, T Walsh, L Ciacchi

(2018), Vol. 51, pp. 3983-3993, Macromolecules, C1

An efficient high-throughput grafting procedure for enhancing carbon fiber-to-matrix interactions in composites

D Eyckens, F Stojcevski, A Hendlmeier, C Arnold, J Randall, M Perus, L Servinis, T Gengenbach, B Demir, T Walsh, L Henderson

(2018), Vol. 353, pp. 373-380, Chemical engineering journal, Amsterdam, The Netherlands, C1

Distinct differences in peptide adsorption on palladium and gold: introducing a polarizable model for Pd(111)

Z Hughes, T Walsh

(2018), Vol. 122, pp. 19625-19638, Journal of physical chemistry C, Washington, D.C., C1

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

A Sultan, Z Hughes, T Walsh

(2018), Vol. 13, Biointerphases, United States, C1

Optical Control of Nanoparticle Catalysis Influenced by Photoswitch Positioning in Hybrid Peptide Capping Ligands

R Lawrence, Z Hughes, V Cendan, Y Liu, C Lim, P Prasad, M Swihart, T Walsh, M Knecht

(2018), Vol. 10, pp. 33640-33651, ACS Applied Materials and Interfaces, United States, C1

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

Z Hughes, M Nguyen, Y Li, M Swihart, T Walsh, M Knecht

(2017), Vol. 9, pp. 421-432, Nanoscale, England, C1

Design rules for enhanced interfacial shear response in functionalized carbon fiber epoxy composites

B Demir, L Henderson, T Walsh

(2017), Vol. 9, pp. 11846-11857, ACS applied materials and interfaces, Washington, United States, C1

Electrochemical surface modification of carbon fibres by grafting of amine, carboxylic and lipophilic amide groups

L Servinis, K Beggs, C Scheffler, E Wolfel, J Randall, T Gengenbach, B Demir, T Walsh, E Doeven, P Francis, L Henderson

(2017), Vol. 118, pp. 393-403, Carbon, C1

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

Z Hughes, R Kochandra, T Walsh

(2017), Vol. 33, pp. 3742-3754, Langmuir, United States, C1

Tailoring the fibre-to-matrix interface using click chemistry on carbon fibre surfaces

L Servinis, K Beggs, T Gengenbach, E Doeven, P Francis, B Fox, J Pringle, C Pozo-Gonzalo, T Walsh, L Henderson

(2017), Vol. 5, pp. 11204-11213, Journal of materials chemistry A, Cambridge, Eng., C1

Halo-substituted azobenzenes adsorbed at Ag(111) and Au(111) interfaces: Structures and optical properties

Z Hughes, A Baev, P Prasad, T Walsh

(2017), Vol. 95, Physical Review B, C1

Pathways to structure-property relationships of peptide-materials interfaces: challenges in predicting molecular structures

T Walsh

(2017), Vol. 50, pp. 1617-1624, Accounts of Chemical Research, Washington, D.C., C1

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

J Desmond, K Juhl, T Hassenkam, S Stipp, T Walsh, P Rodger

(2017), Vol. 7, pp. 1-14, Scientific Reports, England, C1

Adsorption of DNA fragments at aqueous graphite and Au(111) via integration of experiment and simulation

Zak Hughes, Gang Wei, Kurt Drew, Lucio Colombi Ciacchi, Tiffany Walsh

(2017), Vol. 33, pp. 10193-10204, Langmuir, Washington, D.C., C1

Structural disruption of an adenosine-binding DNA aptamer on graphene: implications for aptasensor design

Zak Hughes, Tiffany Walsh

(2017), Vol. 2, pp. 1602-1611, ACS sensors, Washington, D.C., C1

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

N Bedford, Z Hughes, Z Tang, Y Li, B Briggs, Y Ren, M Swihart, V Petkov, R Naik, M Knecht, T Walsh

(2016), Vol. 138, pp. 540-548, Journal of the American Chemical Society, United States, C1

Optical Actuation of Inorganic/Organic Interfaces: Comparing Peptide-Azobenzene Ligand Reconfiguration on Gold and Silver Nanoparticles

J Palafox-Hernandez, C Lim, Z Tang, K Drew, Z Hughes, Y Li, M Swihart, P Prasad, M Knecht, T Walsh

(2016), Vol. 8, pp. 1050-1060, ACS Applied Materials and Interfaces, United States, C1

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

B Demir, T Walsh

(2016), Vol. 12, pp. 2453-2464, Soft matter, Cambridge, Eng., C1

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

C Lim, X Li, Y Li, K Drew, J Palafox-Hernandez, Z Tang, A Baev, A Kuzmin, M Knecht, T Walsh, M Swihart, H Ågren, P Prasad

(2016), Vol. 8, pp. 4194-4202, Nanoscale, England, C1

Determination of Kamlet-Taft parameters for selected solvate ionic liquids

D Eyckens, B Demir, T Walsh, T Welton, L Henderson

(2016), Vol. 18, pp. 13153-13157, Physical Chemistry Chemical Physics, England, C1

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

Z Hughes, T Walsh

(2016), Vol. 18, pp. 17525-17533, Physical Chemistry Chemical Physics, England, C1

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

A Sultan, Z Westcott, Z Hughes, J Palafox-Hernandez, T Giesa, V Puddu, M Buehler, C Perry, T Walsh

(2016), Vol. 8, pp. 18620-18630, ACS Applied Materials and Interfaces, United States, C1

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

A Brown, T Walsh

(2016), Vol. 151, pp. 916-925, Carbohydrate polymers, Amsterdam, The Netherlands, C1

Peptide sequence effects control the single pot reduction, nucleation, and growth of Au nanoparticles

C Munro, Z Hughes, T Walsh, M Knecht

(2016), Vol. 120, pp. 18917-18924, Journal of physical chemistry c, Washington, D.C., C1

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

N Bedford, A Showalter, T Woehl, Z Hughes, S Lee, B Reinhart, S Ertem, E Coughlin, Y Ren, T Walsh, B Bunker

(2016), Vol. 10, pp. 8645-8659, ACS Nano, United States, C1

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

Z Hughes, T Walsh

(2016), Vol. 12, pp. 8338-8347, Soft Matter, England, C1

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

B Briggs, J Palafox-Hernandez, Y Li, C-K Lim, T Woehl, N Bedford, S Seifert, M Swihart, P Prasad, T Walsh, M Knecht

(2016), Vol. 18, pp. 30845-30856, Physical chemistry chemical physics, Cambridge, Eng., C1

Identifying affinity classes of inorganic materials binding sequences via a graph-based model

N Du, M Knecht, M Swihart, Z Tang, T Walsh, A Zhang

(2015), Vol. 12, pp. 193-204, IEEE/ACM transactions on computational biology and bioinformatics, N.Y., N.Y., C1

An improved TIGER2 implementation for NAMD suitable for the Blue Gene architecture

A Brown, T Walsh

(2015), Vol. 192, pp. 278-281, Computer Physics Communications, Amsterdam, Netherlands, C1

The Influence of water and metal salt on the transport and structural properties of 1-Octyl-3-methylimidazolium Chloride

N Goujon, N Byrne, T Walsh, M Forsyth

(2015), Vol. 68, pp. 420-425, Australian journal of chemistry, Clayton, Vic., C1

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

Z Hughes, T Walsh

(2015), Vol. 7, pp. 6883-6908, Nanoscale, England, C1

What makes a good graphene-binding peptide? Adsorption of amino acids and peptides at aqueous graphene interfaces

Z Hughes, T Walsh

(2015), Vol. 3, pp. 3211-3221, Journal of Materials Chemistry B, C1

Ductile thermoset polymers via controlling network flexibility

N Hameed, N Salim, T Walsh, J Wiggins, P Ajayan, B Fox

(2015), Vol. 51, pp. 9903-9906, Chemical communications, Cambridge, Eng., C1

Tristearin bilayers: structure of the aqueous interface and stability in the presence of surfactants

Z Hughes, T Walsh

(2015), Vol. 5, pp. 49933-49943, RSC Advances, Cambridge, Eng., C1

Complete structure of an epithelial keratin dimer: Implications for intermediate filament assembly

D Bray, T Walsh, M Noro, R Notman

(2015), Vol. 10, PLoS ONE, United States, C1

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

Z Tang, C Lim, J Palafox-Hernandez, K Drew, Y Li, M Swihart, P Prasad, T Walsh, M Knecht

(2015), Vol. 7, pp. 13638-13645, Nanoscale, Cambridge, Eng., C1

Improving the description of interactions between Ca2+ and protein carboxylate groups, including γ-carboxyglutamic acid: revised CHARMM22∗ parameters

A Church, Z Hughes, T Walsh

(2015), Vol. 5, pp. 67820-67828, RSC Advances, Cambridge, Eng., C1

Facet selectivity in gold binding peptides: exploiting interfacial water structure

L Wright, J Palafox-Hernandez, P Rodger, S Corni, T Walsh

(2015), Vol. 6, pp. 5204-5214, Chemical science, Cambridge, Eng., C1

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

G Rutter, A Brown, D Quigley, T Walsh, M Allen

(2015), Vol. 17, pp. 31741-31749, Physical chemistry chemical physics, Cambridge, Eng., C1

Comparative study of materials-binding peptide interactions with gold and silver surfaces and nanostructures : A thermodynamic basis for biological selectivity of inorganic materials

J Palafox-Hernandez, Z Tang, Z Hughes, Y Li, M Swihart, P Prasad, T Walsh, M Knecht

(2014), Vol. 26, pp. 4960-4969, Chemistry of Materials, Washington, United States, C1

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

Z Hughes, S Tomásio, T Walsh

(2014), Vol. 6, pp. 5438-5448, Nanoscale, Cambridge England, C1

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

Z Hughes, T Walsh

(2014), Vol. 436, pp. 99-110, Journal of colloid and interface science, Maryland Heights, MO, C1

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

A Sultan, Z Hughes, T Walsh

(2014), Vol. 30, pp. 13321-13329, Langmuir, Washington, United States, C1

Structure of arginine overlayers at the aqueous gold interface: Implications for nanoparticle assembly

L Wright, N Merrill, M Knecht, T Walsh

(2014), Vol. 6, pp. 10524-10533, ACS Applied Materials and Interfaces, United States, C1

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

A Brown, P Rodger, J Evans, T Walsh

(2014), Vol. 15, pp. 4467-4479, Biomacromolecules, Washington DC, C1

Structure and properties of citrate overlayers adsorbed at the aqueous Au(111) interface.

L Wright, P Rodger, T Walsh

(2014), Vol. 30, pp. 15171-15180, Langmuir, United States, C1

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

L Wright, T Walsh

(2013), Vol. 15, pp. 4715-4726, Physical chemistry chemical physics, Cambridge, England, C1

Study of boron-nitrogen dative bonds using azetidine inversion dynamics

C Hoang, I Prokes, G Clarkson, M Rowland, J Tucker, M Shipman, T Walsh

(2013), Vol. 49, pp. 2509-2511, Chemical communications, Cambridge, England, C1

Photochemical control of molecular motion associated with pyramidal inversion

A Hough, I Prokes, J Tucker, M Shipman, T Walsh

(2013), Vol. 49, pp. 6683-6685, Chemical communications, Cambridge, England, C1

Aqueous citrate: a first-principles and force-field molecular dynamics study

L Wright, P Rodger, T Walsh

(2013), Vol. 3, pp. 16399-16409, RSC advances, Cambridge, England, C1

Testing the inter-operability of the CHARMM and SPC/Fw force-fields for conformational sampling

J Desmond, P Rodger, T Walsh

(2013), Vol. 40, pp. 912-921, Molecular simulation, Abingdon, England, C1

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

B Akdim, R Pachter, S Kim, R Naik, T Walsh, S Trohalaki, G Hong, Z Kuang, B Farmer

(2013), Vol. 5, pp. 7470-7477, ACS applied materials and interfaces, Washington, D.C., C1

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

Z Hughes, L Wright, T Walsh

(2013), Vol. 29, pp. 13217-13329, Langmuir, Washington, D.C., C1

GolP-CHARMM : First-principles based force fields for the interaction of proteins with Au(111) and Au(100)

L Wright, P Rodger, S Corni, T Walsh

(2013), Vol. 9, pp. 1616-1630, Journal of chemical theory and computation, Washington, D.C., C1

Benzene adsorption at the aqueous (011) α-quartz interface : is surface flexibility important?

L Wright, C Freeman, T Walsh

(2013), Vol. 39, pp. 1093-1102, Molecular simulation, London, England, C1

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

Z Tang, J Palafox-Hernandez, W Law, Z Hughes, M Swihart, P Prasad, M Knecht, T Walsh

(2013), Vol. 7, pp. 9632-9646, ACS nano, Washington, D.C., C1

First-principles based force-field for the interaction of proteins with Au(100)(5 x 1): an extension of GolP-CHARMM

L Wright, P Rodger, T Walsh, S Corni

(2013), Vol. 117, pp. 24292-24306, Journal of physical chemistry C, Washington D. C., C1

Exploring the influence of organic species on pre- and post-nucleation calcium carbonate

P Raiteri, R Demichelis, J Gale, M Kellermeier, D Gebauer, D Quigley, L Wright, T Walsh

(2012), Vol. 159, pp. 61-85, Faraday discussions, London, England, C1

First-principles molecular dynamics simulations of NH 4+ and CH3COO- adsorption at the aqueous quartz interface

L Wright, T Walsh

(2012), Vol. 137, pp. 1-8, Journal of chemical physics, College Park, Md., C1-1

Facet selectivity of binding on quartz surfaces: Free energy calculations of amino-acid analogue adsorption

L Wright, T Walsh

(2012), Vol. 116, pp. 2933-2945, Journal of physical chemistry C, Washington, D.C., C1-1

Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces

A Butenuth, G Moras, J Schneider, M Koleini, S Koppen, R Meißner, L Wright, T Walsh, L Ciacchi

(2012), Vol. 249, pp. 292-305, Physica status solidi B, Weinheim, Germany, C1-1

Molecular dynamics simulations of the adsorption and dynamical behavior of single DNA components on TiO 2

S Monti, T Walsh

(2011), Vol. 115, pp. 24239-24246, Journal of physical chemistry C, Washington, D.C., C1-1

Infrared-induced reactivity of N2O on small gas-phase rhodium clusters

S Hamilton, W Hopkins, D Harding, T Walsh, M Haertelt, C Kerpal, P Gruene, G Meijer, A Fielicke, S Mackenzie

(2011), Vol. 115, pp. 2489-2497, Journal of physical chemistry A, Washington, D.C., C1-1

Aziridine scaffolds for the detection and quantification of hydrogen-bonding interactions through transition-state stabilization

L Giordano, C Hoang, M Shipman, J Tucker, T Walsh

(2011), Vol. 50, pp. 741-744, Angewandte chemie, Weinheim, Germany, C1-1

Free energy calculations of the adsorption of amino acid analogues at the aqueous titania interface

S Monti, T Walsh

(2010), Vol. 114, pp. 22197-22206, Journal of physical chemistry C, Washington, D.C., C1-1

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

D Harding, P Gruene, M Haertelt, G Meijer, A Fielicke, S Hamilton, W Hopkins, S MacKenzie, S Neville, T Walsh

(2010), Vol. 133, pp. 1-9, Journal of chemical physics, College Park, Md., C1-1

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

R Notman, E Oren, C Tamerler, M Sarikaya, R Samudrala, T Walsh

(2010), Vol. 11, pp. 3266-3274, Biomacromolecules, Washington, D.C., C1-1

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

T Walsh, S Tomasio

(2010), Vol. 6, pp. 1707-1718, Molecular biosystems, Cambridge, England, C1-1

Probing the molecular mechanisms of quartz-binding peptides

E Oren, R Notman, I Kim, J Evans, T Walsh, R Samudrala, C Tamerler, M Sarikaya

(2010), Vol. 26, pp. 11003-11009, Langmuir, Washington, D.C., C1-1

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

S Hamilton, W Hopkins, D Harding, T Walsh, P Gruene, M Haertelt, A Fielicke, G Meijer, S Mackenzie

(2010), Vol. 132, pp. 1448-1449, Journal of the American chemical society, Washington, D.C., C1-1

Communications: the structure of Rh8 + in the gas phase

D Harding, T Walsh, S Hamilton, W Hopkins, S Mackenzie, P Gruene, M Haertelt, G Meijer, A Fielicke

(2010), Vol. 132, pp. 1-5, Journal of chemical physics, College Park, Md., C1-1

Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations

S Friling, R Notman, T Walsh

(2010), Vol. 2, pp. 98-106, Nanoscale, Cambridge, England, C1-1

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

A Skelton, T Liang, T Walsh

(2009), Vol. 1, pp. 1482-1491, ACS applied materials and interfaces, Washington, D.C., C1-1

Modeling the binding affinity of peptides for graphitic surfaces. influences of aromatic content and interfacial shape

S Tomasio, T Walsh

(2009), Vol. 113, pp. 8778-8785, Journal of physical chemistry C, Washington, D.C., C1-1

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

T Walsh, T Liang

(2009), Vol. 30, pp. 893-899, Journal of computational chemistry, Hoboken, N. J., C1-1

Chemistry of (and on) transition metal clusters: a Fourier transform ion cyclotron resonance study of the reaction of niobium cluster cations with nitric oxide

D Harding, T Oliver, T Walsh, T Drewello, D Woodruff, P Derrick, S Mackenzie

(2009), Vol. 15, pp. 83-90, European journal of mass spectrometry, Chichester, England, C1-1

Density functional theory calculations of vibrational spectra of rhodium oxide clusters

D Harding, S Mackenzie, T Walsh

(2009), Vol. 469, pp. 31-34, Chemical physics letters, Amsterdam, The Netherlands, C1-1

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

R Notman, T Walsh

(2009), Vol. 25, pp. 1638-1644, Langmuir, Washington, D.C., C1-1

Oxides of small rhodium clusters: theoretical investigation of experimental reactivities

D Harding, R Davies, S Mackenzie, T Walsh

(2008), Vol. 129, pp. 2-8, Journal of chemical physics, Melville, N.Y., C1-1

Dramatic size effects and evidence of structural isomers in the reactions of rhodium clusters, Rhn±, with nitrous oxide

D Harding, M Ford, T Walsh, S Mackenzie

(2007), Vol. 9, pp. 2130-2136, Physical chemistry chemical physics, London, Eng., C1-1

Simulation of the hydration structure of glycyl-alanine

T Liang, T Walsh

(2007), Vol. 33, pp. 337-342, Molecular simulation, Abingdon, Eng., C1-1

Interaction of liquid water with the rutile TiO₂ (110) surface

A Skelton, T Walsh

(2007), Vol. 33, pp. 379-389, Molecular simulation, Abingdon, Eng., C1-1

Atomistic modelling of the interaction between peptides and carbon nanotubes

S De Miranda Tomásio, T Walsh

(2007), Vol. 105, pp. 221-229, Molecular physics, Abingdon, Eng., C1-1

Structural Isomers and Reactivity for Rh(6) and Rh(6)+

D Harding, S Mackenzie, T Walsh

(2006), Vol. 110, pp. 18272-18277, Journal of physical chemistry B, Washington, D.C., C1-1

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

T Walsh

(2005), Vol. 7, pp. 443-451, Physical chemistry chemical physics, Cambridge, Eng., C1-1

Towards an anisotropic bead-spring model for ribbonlike polymers: Monte Carlo simulations of liquid benzene

S Lorenz, T Walsh, A Sutton

(2003), Vol. 119, pp. 2903-2907, Journal of chemical physics, Melville, N.Y., C1-1

Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene

T Walsh

(2002), Vol. 100, pp. 2867-2876, Molecular physics, Abingdon, Eng., C1-1

An ab initio study of the low energy structures of the naphthalene dimer

T Walsh

(2002), Vol. 363, pp. 45-51, Chemical physics letters, Amsterdam, The Netherlands, C1-1

Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms

T Walsh, M Wilson, A Sutton

(2000), Vol. 113, pp. 9191-9201, Journal of chemical physics, Melville, N.Y., C1-1

A theoretical study of polyimide flexibility

T Walsh, C Harkins, A Sutton

(2000), Vol. 112, pp. 4402-4412, Journal of chemical physics, Melville, N.Y., C1-1

Hydrolysis of the amorphous silica surface. I. Structure and dynamics of the dry surface

M Wilson, T Walsh

(2000), Vol. 113, pp. 9180-9190, Journal of chemical physics, Melville, N.Y., C1-1

Influence of cardiopulmonary resuscitation prior to defibrillation in patients with out-of-hospital ventricular fibrillation

L Cobb, C Fahrenbruch, T Walsh, M Copass, M Olsufka, M Breskin, A Hallstrom

(1999), Vol. 281, pp. 1182-1188, JAMA-JOURNAL OF THE AMERICAN MEDICAL ASSOCIATION, United States, C1-1

Relaxation dynamics of C60

T Walsh, D Wales

(1998), Vol. 109, pp. 6691-6700, Journal of chemical physics, Melville, N.Y., C1-1

Sulfur Kβ x-ray emission from carbonyl sulfide: variations with polarization and excitation energy at the S K threshold

K Miyano, U Arp, S Southworth, T Meehan, T Walsh, F Larkins

(1998), Vol. 57, pp. 2430-2435, Physical review A, New York, N.Y., C1-1

Prediction of molecular auger rates using a statistical model

T Walsh, T Meehan, F Larkins

(1994), Vol. 27, pp. 2211-2216, Journal of Physics B: Atomic, Molecular and Optical Physics, Bristol, Eng., C1-1