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Open Access research that better understands human-computer interaction...

Strathprints makes available scholarly Open Access content by researchers within the Department of Computer & Information Sciences working as part of the Strathclyde iSchool Research Group (SiRG). The SiRG specialises in understanding how people search for information and explores interactive search tools that support their information seeking and retrieval tasks. Research work also includes investigations into information engagement habits of users, particularly in the domains of digital health and social media.

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Number of items: 12.

Article

Fowles, Daniel J. and Palmer, David S. and Guo, Rui and Price, Sarah L. and Mitchell, John B. O. (2021) Towards physics-based solubility computation for pharmaceuticals to rival informatics. Journal of Chemical Theory and Computation, 17 (6). pp. 3700-3709. ISSN 1549-9618

van Teijlingen, Alexander and Tuttle, Tell (2021) Beyond tripeptides - two-step active machine learning for very large datasets. Journal of Chemical Theory and Computation, 17 (5). pp. 3221-3232. ISSN 1549-9618

Bonafé, Franco P. and Aradi, Bálint and Hourahine, Ben and Medrano, Carlos R. and Hernández, Federico J. and Frauenheim, Thomas and Sánchez, Cristián G. (2020) A real-time time-dependent density functional tight-binding implementation for semiclassical excited state electron-nuclear dynamics and pump-probe spectroscopy simulations. Journal of Chemical Theory and Computation, 16 (7). pp. 4454-4469. ISSN 1549-9618

Milne, Andrew W. and Jorge, Miguel (2018) Polarisation corrections and the hydration free energy of water. Journal of Chemical Theory and Computation. ISSN 1549-9618

Berg, Andrej and Peter, Christine and Johnston, Karen (2017) Evaluation and optimisation of interface force fields for water on gold surfaces. Journal of Chemical Theory and Computation. ISSN 1549-9618

Palmer, David and Sørensen, Jesper Givskov J.G. and Schiøtt, Birgit B. and Fedorov, Maxim V. M.V. (2013) Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory. Journal of Chemical Theory and Computation, 9 (12). pp. 5706-5717. ISSN 1549-9618

Palmer, David and McDonagh, James L and Mitchell, John B.O. and van Mourik, Tanja and Fedorov, Maxim (2012) First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Theory and Computation, 8 (9). 3322–3337. ISSN 1549-9618

Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2012) 3DRISM multigrid algorithm for fast solvation free energy calculations. Journal of Chemical Theory and Computation, 8 (6). pp. 2062-2070. ISSN 1549-9618

Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Combination of RISM and cheminformatics for efficient predictions of hydration free energy of polyfragment molecules : application to a set of organic pollutants. Journal of Chemical Theory and Computation, 7 (5). pp. 1450-1457. ISSN 1549-9618

Jensen, Frank and Palmer, David S. (2011) Harmonic vibrational analysis in delocalized internal coordinates. Journal of Chemical Theory and Computation, 7 (1). pp. 223-230.

Jorge, Miguel and Garrido, Nuno M. and Queimada, Antonio J. and Economou, Ioannis G. and Macedo, Eugenia A. (2010) Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration. Journal of Chemical Theory and Computation, 6 (4). pp. 1018-1027. ISSN 1549-9618

Garrido, Nuno M. and Queimada, Antonio J. and Jorge, Miguel and Macedo, Eugenia A. and Economou, Ioannis G. (2009) 1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies. Journal of Chemical Theory and Computation, 5 (9). pp. 2436-2446. ISSN 1549-9618

This list was generated on Thu May 26 23:24:50 2022 BST.