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• Computational Implementation of a Tool for Generative Design of High-rise Residential Building Facades

  Guo, F., Castro e Costa, E., Duarte, J. P. & Nazarian, S., 31 Dec 2019, "Hello, Culture!"  : 18th International Conference, CAAD Futures 2019, Proceedings. Lee, J-H. (ed.). CUMINCAD, p. 564-579 16 p. cf2019_039

  Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

  Open Access

• Computational information geometry in statistics: mixture modelling

  Anaya-Izquierdo, K., Critchley, F., Marriott, P. & Vos, P., 2013, Geometric Science of Information: First International Conference, GSI 2013, Paris, France, August 28-30, 2013. Proceedings. Nielsen, F. & Barbaresco, F. (eds.). Berlin, Germany: Springer, Vol. IX. p. 319-326 8 p. (Lecture Notes in Computer Science; vol. 8085).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter or section
  1 Citation (SciVal)

• Computational information geometry in statistics: foundations

  Anaya-Izquierdo, K., Critchley, F., Marriott, P. & Vos, P., 2013, Geometric Science of Information: First International Conference, Gsi 2013, Paris, France, August 28-30, 2013, Proceedings . Nielsen, F. & Barbaresco, F. (eds.). Berlin, Germany: Springer, Vol. Part IX. p. 311-318 8 p. (Lecture Notes in Computer Science; vol. 8085).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter or section
  2 Citations (SciVal)

• Computational interpretations of classical reasoning: From the epsilon calculus to stateful programs

  Powell, T., 2019, Mathesis Universalis, Computability and Proof. Centrone, S., Negri, S., Sarikaya, D. & Schuster, P. M. (eds.). Springer International Publishing, p. 255-290 Chapter 14. (Synthese Library; vol. 412).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter or section

• Computational investigation of mechanisms for ring-opening polymerization of epsilon-caprolactone: Evidence for bifunctional catalysis by alcohols

  Buis, N., French, S. A., Ruggiero, G. D., Stengel, B., Tulloch, A. A. D. & Williams, I. H., 2007, In: Journal of Chemical Theory and Computation. 3 Jan-Feb, 1, p. 146-155 10 p.

  Research output: Contribution to journal › Article › peer-review
  9 Citations (SciVal)

• Computational investigation of the effect of α-alkylation on S_N2 reactivity: Acid-catalyzed hydrolysis of alcohols

  Ruggiero, G. D. & Williams, I. H., 1 Apr 2001, In: Journal of the Chemical Society: Perkin Transactions 2. 2, 4, p. 448-458 11 p.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (SciVal)

• Computational layout design optimization of frame structures

  Ye, J., Shepherd, P., He, L., Gilbert, M., Davison, B., Tyas, A., Gondzio, J., Weldeyesus, A. & Fairclough, H., 25 Sep 2017.

  Research output: Contribution to conference › Paper › peer-review

  Open Access

  File
  170 Downloads (Pure)

• Computational load balancing of parallel hydraulic circuit simulations employing variable time step transmission line modelling

  Burton, J. D., Edge, K. A. & Burrows, C. R., May 1993, p. 3-12. 10 p.

  Research output: Contribution to conference › Paper

• Computationally efficient concentration-based model for accurate evaluation of T-junction inlet staggered herringbone micromixers

  Vasilakis, N., Moschou, D. & Prodromakis, T., 1 May 2016, In: Micro and Nano Letters. 11, 5, p. 236-239 4 p.

  Research output: Contribution to journal › Article › peer-review
  9 Citations (SciVal)

• Computationally efficient spatial modeling of annual maximum 24 hour precipitation. An application to data from Iceland

  Geirsson, Ó. P., Hrafnkelsson, B. & Simpson, D., 2015, In: Environmetrics. 26, 5, p. 339-353

  Research output: Contribution to journal › Article › peer-review
  2 Citations (SciVal)

• Computational materials design of crystalline solids

  Butler, K. T., Frost, J. M., Skelton, J. M., Svane, K. L. & Walsh, A., 21 Nov 2016, In: Chemical Society Reviews. 45, 22, p. 6138-6146

  Research output: Contribution to journal › Article › peer-review

  Open Access
  60 Citations (SciVal)

• Computational model‐based design of a wearable artificial pump‐lung for cardiopulmonary/respiratory support

  Wu, Z. J., Taskin, M. E., Zhang, T., Fraser, K. H. & Griffith, B. P., Apr 2012, In: Artificial Organs. 36, 4, p. 387-399 13 p.

  Research output: Contribution to journal › Article › peer-review
  5 Citations (SciVal)

• Computational Modeling of a Caged Methyl Cation: Structure, Energetics, and Vibrational Analysis

  Wilson, P. B. & Williams, I. H., 8 Feb 2018, In: Journal of Physical Chemistry A. 122, 5, p. 1432-1438 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  2 Citations (SciVal)

  91 Downloads (Pure)

• Computational modeling of structure formation during dielectrophoresis in particulate composites

  Gutiérrez, M. A., Khanbareh, H. & Van Der Zwaag, S., 1 Feb 2016, In: Computational Materials Science. 112, Part A, p. 139-146 8 p.

  Research output: Contribution to journal › Article › peer-review
  12 Citations (SciVal)

• Computational modelling and digital materialization of Alberti’s column system: a reflection on results obtained

  Castro e Costa, E., Duarte, J. P. & Krüger, M., 2014, In: Joelho: Revista de Cultura Arquitectónica. 5, p. 58-65 8 p.

  Research output: Contribution to journal › Article

• Computational modelling and digital materialization of classical architectural elements: Systematizing Alberti’s column

  Castro e Costa, E., 2012, Lisbon, Portugal.

  Research output: Thesis › Master's Thesis

• Computational modelling and experimental tank testing of the multi float WaveSub under regular wave forcing

  Faraggiana, E., Whitlam, C., Chapman, J., Hillis, A., Roesner, J., Hann, M., Greaves, D., Yu, Y-H., Ruehl, K., Masters, I., Foster, G. & Stockman, G., 30 Jun 2020, In: Renewable Energy. 152, p. 892-909 28 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  11 Citations (SciVal)

  32 Downloads (Pure)

• Computational modelling of building damage due to tunnelling

  Giardina, G., Hendriks, M. A. N. & Rots, J. G., 2009, 2nd International Conference on Computational Methods in Tunnelling: EURO:TUN 2009. Ruhr University Bochum, Germany, p. 955-960 6 p.

  Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

• Computational modelling of convective heat transfer in a simulated engine cooling gallery

  Robinson, K., Wilson, M., Leathard, M. J. & Hawley, J. G., 2007, In: Proceedings of the Institution of Mechanical Engineers, Part D: Journal of Automobile Engineering. 221, 9, p. 1147-1157 11 p.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (SciVal)

• Computational Modelling of Point Defects in Lithium Garnets

  Squires, A., Walker, A. & Morgan, B., 18 Dec 2017.

  Research output: Contribution to conference › Poster

• Computational Models for Normative Multi-Agent Systems

  Alechina, N., Bassiliades, N., Dastani, M., De Vos, M., Logan, B., Mera, S., Morris-Martin, A. & Schapachnik, F., 2013, Normative Multi-Agent Systems. Andrighetto, G., Governatori, G., Noriega, P. & van der Torre, L. W. N. (eds.). Leibniz International Proceedings in Informatics, Vol. 4. p. 71-92 22 p. (Dagstuhl Follow-Ups).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

  Open Access

  File
  48 Downloads (Pure)

• Computational music theory

  Boenn, G., Brain, M., De Vos, M. & Ffitch, J., 2012, Musical Metacreation: Papers from the 2012 AIIDE Workshop. Association for the Advancement of Artificial Intelligence (AAAI), p. 27-34 8 p. (AAAI Technical Report; vol. WS-12-16).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter or section

• Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformation for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases

  Soliman, M. E. S., Ruggiero, G. D., Pernia, J. J. R., Greig, I. R. & Williams, I. H., 7 Feb 2009, In: Organic and Biomolecular Chemistry. 7, 3, p. 460-468 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  2 Citations (SciVal)

  196 Downloads (Pure)

• Computational network design from functional specifications

  Peng, C-H., Yang, Y., Bao, F., Fink, D., Yan, D-M., Wonka, P. & Mitra, N., 31 Jul 2016, In: ACM Transactions on Graphics. 35, 4, p. 1-12 12 p., 131.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  31 Citations (SciVal)

  18 Downloads (Pure)

• Computational optical imaging with a photonic lantern

  Birks, T., Choudhury, D., McNicholl, D., Repetti, A., Gris Sanchez, I., Li, S., Phillips, D., Whyte, G., Wiaux, Y. & Thomson, R., 15 Oct 2020, In: Nature Communications. 11, 5217.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  8 Citations (SciVal)

  34 Downloads (Pure)

• Computational prediction and design for creating iteratively larger heterospecific coiled coil sets

  Crooks, R., Lathbridge, A., Panek, A. & Mason, J., 21 Mar 2017, In: Biochemistry. 56, 11, p. 1573-1584

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  13 Citations (SciVal)

  194 Downloads (Pure)

• Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5

  Nastase, S., O'Malley, A., Catlow, C. R. A. & Logsdail, A., 21 Dec 2018, (E-pub ahead of print) In: Physical Chemistry Chemical Physics . 21, 5, p. 2639-2650 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  11 Citations (SciVal)

• Computational screening of all stoichiometric inorganic materials

  Davies, D. W., Butler, K. T., Jackson, A. J., Morris, A., Frost, J. M., Skelton, J. M. & Walsh, A., 13 Oct 2016, In: Chem. 1, 4, p. 617-627 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  60 Citations (SciVal)

• Computational screening of structural and compositional factors for electrically conductive coordination polymers

  Tiana, D., Hendon, C. H., Walsh, A. & Vaid, T., 28 Jul 2014, In: Physical Chemistry Chemical Physics . 16, 28, p. 14463-14472 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  15 Citations (SciVal)

  136 Downloads (Pure)

• Computational simulation for predicting flow through a belleville washer damper unit

  Patel, A., Tilley, D. & Darling, J., 22 May 2009, Proceedings of the ASME International Mechanical Engineering Congress and Exposition, IMECE 2007. American Society of Mechanical Engineers (ASME), p. 1559-1564 6 p. IMECE2007-42125. (ASME International Mechanical Engineering Congress and Exposition, Proceedings; vol. 9 PART C).

  Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

• Computational Simulation for Predicting Flow Through a Belleville Washer Damper Unit

  Patel, A., Tilley, D. G. & Darling, J., Nov 2007.

  Research output: Contribution to conference › Paper

• Computational simulation of mechanism and isotope effects on acetal heterolysis as a model for glycoside hydrolysis.

  Williams, I., Glancy, J. H., Lee, D. M. & Read, E. O., 1 Jan 2020, In: Pure and Applied Chemistry. 92, 1, p. 75-84

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  1 Citation (SciVal)

  32 Downloads (Pure)

• Computational simulation of the lifetime of the methoxymethyl cation in water. A simple model for a glycosyl cation: when is an intermediate an intermediate?

  Ruiz-Pernia, J. J., Tunon, I. & Williams, I., 6 May 2010, In: Journal of Physical Chemistry B. 114, 17, p. 5769-5774 6 p.

  Research output: Contribution to journal › Article › peer-review

  File
  4 Citations (SciVal)

  195 Downloads (Pure)

• Computational simulations for predicting vertical daylight levels in atrium buildings

  Du, J. & Sharples, S., 2009, Proceedings of the 11th International Building Performance Simulation Association (IBPSA) Conference (Building Simulation 2009). Strathclyde, U. K.: University of Strathclyde, p. 272-279

  Research output: Chapter or section in a book/report/conference proceeding › Chapter in a published conference proceeding

• Computational strategies for mapping equilibrium phase diagrams

  Bruce, A. D. & Wilding, N., 2003, In: Advances in Chemical Physics. 127, p. 1-64 64 p.

  Research output: Contribution to journal › Article › peer-review
  4 Citations (SciVal)

• Computational Studies of a Novel Magnetically Driven Single-Use-Technology Bioreactor: A Comparison of Mass Transfer Models

  Maltby, R., Tian, S. & Chew, Y-M., 21 Sep 2018, In: Chemical Engineering Science. 187, p. 157-173 17 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  1 Citation (SciVal)

  24 Downloads (Pure)

• Computational Studies of Chiral Hydroxyl Carboxylic Acids: The Allylboration of Aldehydes

  Farrar, E. H. E. & Grayson, M. N., 4 Dec 2020, In: Journal of Organic Chemistry. 85, 23, p. 15449–15456

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
  15 Downloads (Pure)

• Computational studies of discrete breathers - From basics to competing length scales

  Flach, S. & Gorbach, A., 1 Jan 2006, In: International Journal of Bifurcation and Chaos. 16, 6, p. 1645-1669 25 p.

  Research output: Contribution to journal › Article › peer-review
  5 Citations (SciVal)

• Computational studies of transport in ion channels using metadynamics

  Furini, S. & Domene Nunez, C., 1 Jul 2016, In: Biochimica Et Biophysica Acta-Biomembranes. 1858, 7 Pt B, p. 1733-1740 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  25 Citations (SciVal)

• Computational studies on intramolecular C-H and C-C bond activation in ruthenium N-heterocyclic carbene complexes

  Macgregor, S. A., Whittlesey, M. K. & Diggle, R. A., 2004, In: Abstracts of Papers, 228th ACS National Meeting, Philadelphia, PA, United States, August 22-26, 2004. p. INOR-403

  Research output: Contribution to journal › Article › peer-review

• Computational Studies on Polarization Effects and Selectivity in K+ Channels

  Illingworth, C. J. R., Furini, S. & Domene Nunez, C., 1 Dec 2010, In: Journal of Chemical Theory and Computation. 6, 12, p. 3780-3792 13 p.

  Research output: Contribution to journal › Article › peer-review
  6 Citations (SciVal)

• Computational Studies on the Interactions of Inhalational Anesthetics with Proteins

  Vemparala, S., Domene Nunez, C. & Klein, M. L., 1 Jan 2010, In: Accounts of Chemical Research. 43, 1, p. 103-110 8 p.

  Research output: Contribution to journal › Article › peer-review
  9 Citations (SciVal)

• Computational study of carbostannylation implicating bimetallic catalysis involving "au^I-Vinyl-Pd^II" species

  Ariafard, A., Rajabi, N. A., Jalali Atashgah, M., Canty, A. J. & Yates, B. F., 7 Mar 2014, In: ACS Catalysis. 4, 3, p. 860-869 10 p.

  Research output: Contribution to journal › Article › peer-review
  6 Citations (SciVal)

• Computational study of deposition in powder processors

  MacGregor, S. A., Newnes, L. B., Ming, L., Staniforth, J. N., Tobyn, M. J., Kay, G. R., Horrill, M. D., Lamming, R. C. & Hajee, D. W., 1999, p. 213-218. 6 p.

  Research output: Contribution to conference › Paper

• Computational study of electrophilic addition to acrylate anion: cyclic halonium is the transition structure for degenerate rearrangement of alpha-lactones

  Ruggiero, G. D. & Williams, I. H., 2002, In: Chemical Communications. 7, p. 732-733 2 p.

  Research output: Contribution to journal › Article › peer-review
  2 Citations (SciVal)

• Computational Study of NaVOPO₄ Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior

  Aparicio, P. A., Dawson, J. A., Islam, M. S. & De Leeuw, N. H., 15 Nov 2018, In: Journal of Physical Chemistry C. 122, 45, p. 25829-25836

  Research output: Contribution to journal › Article › peer-review

  Open Access
  20 Citations (SciVal)

• Computational study of the blood flow in three types of 3D hollow fiber membrane bundles

  Zhang, J., Chen, X., Ding, J., Fraser, K. H., Taskin, M. E., Griffith, B. P. & Wu, Z. J., 1 Dec 2013, In: Journal Of Biomechanical Engineering. 135, 12, p. 121009 1 p.

  Research output: Contribution to journal › Article › peer-review
  10 Citations (SciVal)

• Computational study of the hydrodefluorination of fluoroarenes at [Ru(NHC)(PR₃)₂(CO)(H)₂]: Predicted scope and regioselectivities

  MacGregor, S. A., McKay, D., Panetier, J. A. & Whittlesey, M. K., 28 May 2013, In: Dalton Transactions. 42, 20, p. 7386-7395 10 p.

  Research output: Contribution to journal › Article › peer-review
  21 Citations (SciVal)

• Computational techniques

  Catlow, C. R. A., Sokol, A. A. & Walsh, A., 17 May 2013, Computational Approaches to Energy Materials. Walsh, A., Sokol, A. A. & Catlow, C. R. A. (eds.). Chichester: John Wiley & Sons

  Research output: Chapter or section in a book/report/conference proceeding › Chapter or section

• Computational Techniques Used in the Driver Performance Model of the Interactive Highway Safety Design Model

  Levison, W. H., Şimşek, Ö., Bittner, A. C. & Hunn, S. J., 1 Jan 2001, In: Transportation Research Record. 1779, 1, p. 17–25 9 p., 01-2187.

  Research output: Contribution to journal › Article › peer-review
  1 Citation (SciVal)