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Open Access research that explores socio-technical phenomena & evolving information systems & behaviours...

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. This research work also includes investigations into information behaviour, how users engage with information and the legal and ethical issues arising from information use.

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Group by: Publication Date | Item type | No Grouping
Jump to: 2018 | 2017 | 2013 | 2012 | 2011 | 2010 | 2009
Number of items: 9.

2018

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

2017

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

2013

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

2012

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

2011

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.

2010

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

2009

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 Feb 20 02:26:42 2020 GMT.