| Dissociation of water on defective carbon substrates MK Kostov, EE Santiso, AM George, KE Gubbins, MB Nardelli Physical review letters 95 (13), 136105, 2005 | 163 | 2005 |
| A general set of order parameters for molecular crystals EE Santiso, BL Trout The Journal of chemical physics 134 (6), 2011 | 110 | 2011 |
| Adsorption and catalysis: The effect of confinement on chemical reactions EE Santiso, AM George, CH Turner, MK Kostov, KE Gubbins, ... Applied surface science 252 (3), 766-777, 2005 | 107 | 2005 |
| Dense packing of binary and polydisperse hard spheres E Santiso, EA Müller Molecular Physics 100 (15), 2461-2469, 2002 | 104 | 2002 |
| On the calculation of solid-fluid contact angles from molecular dynamics EE Santiso, C Herdes, EA Müller Entropy 15 (9), 3734-3745, 2013 | 93 | 2013 |
| Multi-scale molecular modeling of chemical reactivity EE Santiso, KE Gubbins Molecular Simulation 30 (11-12), 699-748, 2004 | 93 | 2004 |
| Carbon sequestration through CO2 foam-enhanced oil recovery: a green chemistry perspective JA Clark, EE Santiso Engineering 4 (3), 336-342, 2018 | 77 | 2018 |
| Perovskite-structured AMn x B 1− x O 3 (A= Ca or Ba; B= Fe or Ni) redox catalysts for partial oxidation of methane A Mishra, N Galinsky, F He, EE Santiso, F Li Catalysis Science & Technology 6 (12), 4535-4544, 2016 | 67 | 2016 |
| Separation of chemical reaction intermediates by metal–organic frameworks A Centrone, EE Santiso, TA Hatton Small 7 (16), 2356-2364, 2011 | 61 | 2011 |
| Confinement effects on chemical reactions—Toward an integrated rational catalyst design EE Santiso, MK Kostov, AM George, MB Nardelli, KE Gubbins Applied surface science 253 (13), 5570-5579, 2007 | 56 | 2007 |
| Molecular modeling of freezing of simple fluids confined within carbon nanotubes FR Hung, B Coasne, EE Santiso, KE Gubbins, FR Siperstein, ... The Journal of chemical physics 122 (14), 2005 | 55 | 2005 |
| Oxygen vacancy creation energy in Mn-containing perovskites: an effective indicator for chemical looping with oxygen uncoupling A Mishra, T Li, F Li, EE Santiso Chemistry of Materials 31 (3), 689-698, 2018 | 51 | 2018 |
| The Young–Laplace equation for a solid–liquid interface P Montero de Hijes, K Shi, EG Noya, EE Santiso, KE Gubbins, E Sanz, ... The Journal of Chemical Physics 153 (19), 2020 | 48 | 2020 |
| Modelling the interfacial behaviour of dilute light-switching surfactant solutions C Herdes, EE Santiso, C James, J Eastoe, EA Müller Journal of colloid and interface science 445, 16-23, 2015 | 48 | 2015 |
| Understanding and controlling food protein structure and function in foods: perspectives from experiments and computer simulations FL Barroso da Silva, P Carloni, D Cheung, G Cottone, S Donnini, ... Annual review of food science and technology 11 (1), 365-387, 2020 | 42 | 2020 |
| A CGenFF‐based force field for simulations of peptoids with both cis and trans peptide bonds LJ Weiser, EE Santiso Journal of computational chemistry 40 (22), 1946-1956, 2019 | 40 | 2019 |
| Computationally Mapping pKa Shifts Due to the Presence of a Polyelectrolyte Chain around Whey Proteins D Srivastava, E Santiso, K Gubbins, FL Barroso da Silva Langmuir 33 (42), 11417-11428, 2017 | 38 | 2017 |
| Computer simulations of homogeneous nucleation of benzene from the melt M Shah, EE Santiso, BL Trout The Journal of Physical Chemistry B 115 (35), 10400-10412, 2011 | 38 | 2011 |
| Highly efficient 1-octene hydroformylation at low syngas pressure: from single-droplet screening to continuous flow synthesis K Raghuvanshi, C Zhu, M Ramezani, S Menegatti, EE Santiso, D Mason, ... ACS Catalysis 10 (14), 7535-7542, 2020 | 36 | 2020 |
| Catalytic role of carbons in methane decomposition for CO-and CO2-free hydrogen generation L Huang, EE Santiso, MB Nardelli, KE Gubbins The Journal of chemical physics 128 (21), 2008 | 36 | 2008 |
