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Georgios Fanourgakis
Georgios Fanourgakis
Afiliere necunoscută
Adresă de e-mail confirmată pe iesl.forth.gr
Titlu
Citat de
Citat de
Anul
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
4062008
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
3042016
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
2482004
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
2432019
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
2262008
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
2172006
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
1512020
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
1042005
Identifying the most stable networks in polyhedral water clusters
MV Kirov, GS Fanourgakis, SS Xantheas
Chemical Physics Letters 461 (4-6), 180-188, 2008
1032008
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
932005
A quantitative account of quantum effects in liquid water
GS Fanourgakis, GK Schenter, SS Xantheas
The Journal of chemical physics 125 (14), 2006
882006
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
832019
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
802019
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
802012
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
802006
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
792020
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
772011
A fast path integral method for polarizable force fields
GS Fanourgakis, TE Markland, DE Manolopoulos
The Journal of chemical physics 131 (9), 2009
572009
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
522020
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
471996
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