2013

Hough, Alexander J., Prokes, Ivan, Tucker, James H. R., Shipman, Michael and Walsh, Tiffany R.. (2013) Photochemical control of molecular motion associated with pyramidal inversion. Chemical Communications, Volume 49 (Number 59). pp. 6683-6685. ISSN 1359-7345

Wright, Louise B., Rodger, P. Mark, Corni, Stefano and Walsh, Tiffany R.. (2013) GolP-CHARMM : first-principles based force fields for the interaction of proteins with Au(111) and Au(100). Journal of Chemical Theory and Computation, Volume 9 (Number 3). pp. 1616-1630. ISSN 1549-9618

Hoang, Cam Thuy, Prokes, Ivan, Clarkson, Guy J., Rowland, M. J., Tucker, James H. R., Shipman, Michael and Walsh, Tiffany R.. (2013) Study of boron–nitrogen dative bonds using azetidine inversion dynamics. Chemical Communications, Volume 49 (Number 25). pp. 2509-2511. ISSN 1359-7345

Wright, Louise B., Freeman, Colin L. and Walsh, Tiffany R.. (2013) Benzene adsorption at the aqueous (0 1 1) α-quartz interface : is surface flexibility important? Molecular Simulation, Volume 39 (Number 13). pp. 1093-1102. ISSN 0892-7022

Hughes, Zak E., Wright, Louise B. and Walsh, Tiffany R.. (2013) Biomolecular adsorption at aqueous silver interfaces : first-principles calculations, polarizable force-field simulations, and comparisons with gold. Langmuir, Volume 29 (Number 43). pp. 13217-13229. ISSN 0743-7463

Wright, Louise B., Rodger, P. Mark, Walsh, Tiffany R. and Corni, Stefano. (2013) First-principles-based force field for the interaction of proteins with Au(100)(5 × 1) : an extension of GolP-CHARMM. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Volume 117 (Number 46). pp. 24292-24306. ISSN 1932-7447

2012

Butenuth, Anke, Moras, Gianpietro, Schneider, Julian, Koleini, Mohammad, Köppen, Susan, Meißner, Robert, Wright, Louise B., Walsh, Tiffany R. and Ciacchi, Lucio Colombi. (2012) Ab initio derived force-field parameters for molecular dynamics simulations of deprotonated amorphous-SiO2/water interfaces. physica status solidi (b), Vol.249 (No.2). pp. 292-305. ISSN 0370-1972

Raiteri, Paolo, Demichelis, Raffaella, Gale, Julian D., Kellermeier, Matthias, Gebauer, Denis, Quigley, David (Researcher in physics), Wright, Louise B. and Walsh, Tiffany R.. (2012) Exploring the influence of organic species on pre- and post-nucleation calcium carbonate. Faraday Discussions, Vol.159 . pp. 61-85. ISSN 0301-7249

2011

Wright, Louise B. and Walsh, Tiffany R.. (2011) Facet selectivity of binding on quartz surfaces : free energy calculations of amino-acid analogue adsorption. The Journal of Physical Chemistry C, Volume 116 (Number 4). pp. 2933-2945. ISSN 1932-7447

Hamilton, Suzanne M., Hopkins, W. Scott, Harding, Dan J., Walsh, Tiffany R., Haertelt, Marko, Kerpal, Christian, Gruene, Philipp, Meijer, Gerard, Fielicke, André and Mackenzie, Stuart R.. (2011) Infrared-induced reactivity of N2O on small gas-phase rhodium clusters. Journal of Physical Chemistry A, Volume 115 (Number 12). pp. 2489-2497. ISSN 1089-5639

Monti, Susanna and Walsh, Tiffany R.. (2011) Molecular dynamics simulations of the adsorption and dynamical behavior of single DNA components on TiO2. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.115 (No.49). pp. 24238-24246. ISSN 1932-7447

2010

Monti, S. and Walsh, Tiffany R.. (2010) Free energy calculations of the adsorption of amino acid analogues at the aqueous titania interface. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.114 (No.50). pp. 22197-22206. ISSN 1932-7447

Harding, Dan J., Gruene, P., Haertelt, M., Meijer, Gerard, Fielicke, A., Hamilton, Suzanne M., Hopkins, W. S., Mackenzie, S. R., Neville, S. P. and Walsh, Tiffany R.. (2010) Probing the structures of gas-phase rhodium cluster cations by far-infrared spectroscopy. Journal of Chemical Physics, Vol.133 (No.21). 214304-1-214304-9. ISSN 0021-9606

Tomasio, Susana de Miranda and Walsh, T. R. (2010) Atomistic modelling of the interaction between peptides and carbon nanotubes. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, 09-14 Jul 2006. Published in: Molecular Physics, Volume 105 (Number 2-3). pp. 221-229.

Notman, Rebecca, Oren, E. Emre, Tamerler, Candan, Sarikaya, Mehmet, Samudrala, Ram and Walsh, Tiffany R.. (2010) Solution study of engineered quartz binding peptides using replica exchange molecular dynamics. Biomacromolecules, Vol.11 (No.12). pp. 3266-3274. ISSN 1525-7797

Oren, Ersin Emre, Notman, Rebecca, Kim, Il Won, Evans, John Spencer, Walsh, Tiffany R., Samudrala, Ram, Tamerler, Candan and Sarikaya, Mehmet. (2010) Probing the molecular mechanisms of quartz-binding peptides. Langmuir, Vol.26 (No.13). pp. 11003-11009. ISSN 0743-7463

Hamilton, Suzanne M., Hopkins, W. Scott, Harding, Dan J., Walsh, Tiffany R., Gruene, Philipp, Haertelt, Marko, Fielicke, Andre, Meijer, Gerard and Mackenzie, Stuart R.. (2010) Infrared induced reactivity on the surface of isolated size-selected clusters : dissociation of N2O on rhodium clusters. Journal of the American Chemical Society, Vol.132 (No.5). pp. 1448-1449. ISSN 0002-7863

Harding, D. J., Walsh, T. R., Hamilton, S. M., Hopkins, W. S., Mackenzie, S. R., Gruene, P., Haertelt, M., Meijer, G. and Fielicke, A.. (2010) Communications: the structure of Rh8+ in the gas phase. Journal of Chemical Physics, Vol.132 (No.1). Article: 011101. ISSN 0021-9606

Friling, S. R., Notman, Rebecca and Walsh, Tiffany R.. (2010) Probing diameter-selective solubilisation of carbon nanotubes by reversible cyclic peptides using molecular dynamics simulations. Nanoscale, Vol.2 (No.1). pp. 98-106. ISSN 2040-3364

Giordano, Luciana, Hoang, Cam T., Shipman, Michael, Tucker, James H. R. and Walsh, Tiffany R.. (2010) Aziridine scaffolds for the detection and quantification of hydrogen-bonding interactions through transition-state stabilization. Angewandte Chemie International Edition, Vol.50 (No.3). pp. 741-744. ISSN 1433-7851

Harding, Dan J., Walsh, Tiffany R., Hamilton, Suzanne M., Hopkins, W. S., Mackenzie, Stuart R., Gruene, P., Haertelt, M., Meijer, Gerard and Fielicke, A.. (2010) Communications : the structure of Rh[sub 8][sup +] in the gas phase. The Journal of Chemical Physics, Vol.132 (No.1). 011101-1. ISSN 0021-9606

Walsh, Tiffany R. and Tomasio, Susana de Miranda. (2010) Investigation of the influence of surface defects on peptide adsorption onto carbon nanotubes. Molecular BioSystems, Vol.6 (No.9). pp. 1707-1718. ISSN 1742-206X

2009

Skelton, Adam A., Liang, Tainingt.lia and Walsh, Tiffany R.. (2009) Interplay of sequence, conformation, and binding at the peptide-titania interface as mediated by water. ACS Applied Materials and Interfaces, Vol.1 (No.7). pp. 1482-1491. ISSN 1944-8244

Tomasio, Susana de Miranda and Walsh, Tiffany R.. (2009) Modeling the binding affinity of peptides for graphitic surfaces. Influences of aromatic content and interfacial shape. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol.113 (No.20). pp. 8778-8785. ISSN 1932-7447

Walsh, Tiffany R. and Liang, Taining. (2009) A multipole-based water potential with implicit polarization for biomolecular simulations. Journal of Computational Chemistry, Vol.30 (No.6). pp. 893-899. ISSN 0192-8651

Walsh, Tiffany R., Notman, Rebecca, Skelton, A. A., Liang, Taining and Tomasio, Susana de Miranda (2009) Modeling binding affinity at peptide-surface interfaces : the role of mutations. In: The 237th ACS National Meeting March 22-26, 2009, Salt Lake City, UT, 22-26 Mar 2009. Published in: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol.237 3-NANO.

Harding, Dan J., Mackenzie, Stuart R. and Walsh, Tiffany R.. (2009) Density functional theory calculations of vibrational spectra of rhodium oxide clusters. Chemical Physical Letters, Vol.469 (No.1-3). pp. 31-34. ISSN 0009-2614

Notman, Rebecca and Walsh, Tiffany R.. (2009) Molecular dynamics studies of the interactions of water and amino acid analogues with quartz surfaces. Langmuir, Vol.25 (No.3). pp. 1638-1644. ISSN 0743-7463

Harding, Dan J., Oliver, Thomas A. A., Walsh, Tiffany R., Drewello, Thomas, Woodruff, D. P., Derrick, Peter J. and Mackenzie, Stuart R.. (2009) Chemistry of (and on) transition metal cluster : a Fourier transform ion cyclotron resonance study of the reaction of niobium cluster cations with nitric oxide. European Journal of Mass Spectrometry, Vol.15 (No.2, Sp. Iss. SI). pp. 83-90. ISSN 1469-0667

2008

Harding, D. J., Davies, R. D. L., Mackenzie, Stuart R. and Walsh, Tiffany R.. (2008) Oxides of small rhodium clusters : theoretical investigation of experimental reactivities. Journal of Chemical Physics, Vol.129 (No.12). pp. 124304-1. ISSN 0021-9606

Walsh, Tiffany R.. (2008) Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite. Molecular Physics, Vol.106 (No.12-13). pp. 1613-1619. ISSN 0026-8976

Evans, John Spencer, Samudrala, Ram, Walsh, Tiffany R., Oren, Ersin Emre and Tamerler, Candan. (2008) Molecular design of inorganic-binding polypeptides. MRS Bulletin, Vol.33 (No.05). pp. 514-518. ISSN 0883-7694

2007

Skelton, A. A. and Walsh, T. R. (2007) Interaction of liquid water with the rutile TiO2 (110) surface. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14, 2006. Published in: Molecular Simulation, Vol.33 (No.4-5). pp. 379-389.

Liang, T. and Walsh, T. R. (2007) Simulation of the hydration structure of glycyl-alanine. In: 3rd International Conference on Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA, July 09-14, 2006. Published in: Molecular Simulation, Vol.33 (No.4-5). pp. 337-342.

2006

Harding, Dan J., Mackenzie, S. R. and Walsh, T. R.. (2006) Structural isomers and reactivity for Rh-6 and Rh-6(+). Journal of Physical Chemistry B, Vol.110 (No.37). pp. 18272-18277. ISSN 1520-6106

Walsh, Tiffany R.. (2006) Relaxation dynamics and structural isomerism in Nb-10 and Nb-10(+). Journal of Chemical Physics, Volume 124 (Number 20). ISSN 0021-9606

Liang, T. and Walsh, T. R.. (2006) Molecular dynamics simulations of peptide carboxylate hydration. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 8 (38). pp. 4410-4419. ISSN 1463-9076