| Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational … GS Fanourgakis, SS Xantheas The Journal of chemical physics 128 (7), 2008 | 406 | 2008 |
| Past, present, and future atmospheric nitrogen deposition M Kanakidou, S Myriokefalitakis, N Daskalakis, G Fanourgakis, A Nenes, ... Journal of the atmospheric sciences 73 (5), 2039-2047, 2016 | 304 | 2016 |
| High-level ab initio calculations for the four low-lying families of minima of (H2O) 20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials GS Fanourgakis, E Apra, SS Xantheas The Journal of chemical physics 121 (6), 2655-2663, 2004 | 248 | 2004 |
| Concepts for improving hydrogen storage in nanoporous materials DP Broom, CJ Webb, GS Fanourgakis, GE Froudakis, PN Trikalitis, ... International Journal of Hydrogen Energy 44 (15), 7768-7779, 2019 | 243 | 2019 |
| Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water S Habershon, GS Fanourgakis, DE Manolopoulos The Journal of chemical physics 129 (7), 2008 | 226 | 2008 |
| The flexible, polarizable, Thole-type interaction potential for water (TTM2-F) revisited GS Fanourgakis, SS Xantheas The Journal of Physical Chemistry A 110 (11), 4100-4106, 2006 | 217 | 2006 |
| A universal machine learning algorithm for large-scale screening of materials GS Fanourgakis, K Gkagkas, E Tylianakis, GE Froudakis Journal of the American Chemical Society 142 (8), 3814-3822, 2020 | 151 | 2020 |
| High-level ab initio calculations for the four low-lying families of minima of (H2O) 20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal … GS Fanourgakis, E Aprà, WA De Jong, SS Xantheas The Journal of chemical physics 122 (13), 2005 | 104 | 2005 |
| Identifying the most stable networks in polyhedral water clusters MV Kirov, GS Fanourgakis, SS Xantheas Chemical Physics Letters 461 (4-6), 180-188, 2008 | 103 | 2008 |
| The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n= 17–21 size regime A Lagutschenkov, GS Fanourgakis, G Niedner-Schatteburg, SS Xantheas The Journal of chemical physics 122 (19), 2005 | 93 | 2005 |
| A quantitative account of quantum effects in liquid water GS Fanourgakis, GK Schenter, SS Xantheas The Journal of chemical physics 125 (14), 2006 | 88 | 2006 |
| Evaluation of global simulations of aerosol particle and cloud condensation nuclei number, with implications for cloud droplet formation GS Fanourgakis, M Kanakidou, A Nenes, SE Bauer, T Bergman, ... Atmospheric chemistry and physics 19 (13), 8591-8617, 2019 | 83 | 2019 |
| A robust machine learning algorithm for the prediction of methane adsorption in nanoporous materials GS Fanourgakis, K Gkagkas, E Tylianakis, E Klontzas, G Froudakis The Journal of Physical Chemistry A 123 (28), 6080-6087, 2019 | 80 | 2019 |
| Determining the bulk viscosity of rigid water models GS Fanourgakis, JS Medina, R Prosmiti The Journal of Physical Chemistry A 116 (10), 2564-2570, 2012 | 80 | 2012 |
| The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials GS Fanourgakis, SS Xantheas The Journal of chemical physics 124 (17), 2006 | 80 | 2006 |
| A generic machine learning algorithm for the prediction of gas adsorption in nanoporous materials GS Fanourgakis, K Gkagkas, E Tylianakis, G Froudakis The Journal of Physical Chemistry C 124 (13), 7117-7126, 2020 | 79 | 2020 |
| Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field J Liu, WH Miller, GS Fanourgakis, SS Xantheas, S Imoto, S Saito The Journal of chemical physics 135 (24), 2011 | 77 | 2011 |
| A fast path integral method for polarizable force fields GS Fanourgakis, TE Markland, DE Manolopoulos The Journal of chemical physics 131 (9), 2009 | 57 | 2009 |
| An automated machine learning architecture for the accelerated prediction of metal-organic frameworks performance in energy and environmental applications I Tsamardinos, GS Fanourgakis, E Greasidou, E Klontzas, K Gkagkas, ... Microporous and Mesoporous Materials 300, 110160, 2020 | 52 | 2020 |
| Potential Functions and Static and Dynamic Properties of Mgm+Arn (m = 1, 2; n = 1−18) Clusters GS Fanourgakis, SC Farantos The Journal of Physical Chemistry 100 (10), 3900-3909, 1996 | 47 | 1996 |
