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1

An Automated Machine Learning Architecture for the Accelerated Prediction of Metal-Organic Frameworks Performance in Energy and Environmental Applications

Tsamardinos, Ioannis, Fanourgakis, George S., Greasidou, Elissavet, Klontzas, Emmanuel, Gkagkas, Konstantinos, Froudakis, George E.

Journal:

Microporous and Mesoporous Materials

Year:

2020

Language:

english

File:

PDF, 2.79 MB

english, 2020

2

Fast Screening of Large Databases for Top Performing Nanomaterials Using a Self-Consistent, Machine Learning Based Approach

Fanourgakis, George S., Gkagkas, Konstantinos, Tylianakis, Emmanuel, Froudakis, George E.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 1.09 MB

2020

3

Cluster-Controlled Photofragmentation: The Case of the Xe–Pyrrole Cluster

M. Laura Lipciuc, Fengyan Wang, Xueming Yang, Theofanis N. Kitsopoulos, George S. Fanourgakis, Sotiris S. Xantheas

Journal:

Year:

2008

Language:

english

File:

PDF, 248 KB

english, 2008

4

Identifying the most stable networks in polyhedral water clusters

Mikhail V. Kirov, George S. Fanourgakis, Sotiris S. Xantheas

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 526 KB

english, 2008

5

Photodissociation spectroscopy and ab initio calculations for the Sr+–N2 complex

Maria Massaouti, George S. Fanourgakis, Michalis Velegrakis

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 269 KB

english, 2010

6

An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water

George S. Fanourgakis, Vinod Tipparaju, Jarek Nieplocha, Sotiris S. Xantheas

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 236 KB

english, 2007

7

Simulating liquid water for determining its structural and transport properties

Arismendi-Arrieta, Daniel, Medina, Juan S., Fanourgakis, George S., Prosmiti, Rita, Delgado-Barrio, Gerardo

Journal:

Applied Radiation and Isotopes

Year:

2014

Language:

english

File:

PDF, 1.06 MB

english, 2014

8

The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited

Fanourgakis, George S., Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 144 KB

english, 2006

9

Determining the Bulk Viscosity of Rigid Water Models

Fanourgakis, George S., Medina, J. S., Prosmiti, R.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

10

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 spectra of water clusters and liquid water

Fanourgakis, George S., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.04 MB

english, 2008

11

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

Habershon, Scott, Fanourgakis, George S., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 480 KB

english, 2008

12

High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

Fanourgakis, George S., Aprà, Edoardo, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 722 KB

english, 2004

13

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

Fanourgakis, George S., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 513 KB

english, 2006

14

A fast path integral method for polarizable force fields

Fanourgakis, George S., Markland, Thomas E., Manolopoulos, David E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 479 KB

english, 2009

15

The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n=17–21 size regime

Lagutschenkov, Anita, Fanourgakis, George S., Niedner-Schatteburg, Gereon, Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.49 MB

english, 2005

16

High-level ab initio calculations for the four low-lying families of minima of(H[sub 2]O)[sub 20]. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks

Fanourgakis, George S., Aprà, Edoardo, de Jong, Wibe A., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.04 MB

english, 2005

17

Spectroscopic constants of the X [sup 2]Σ[sup +] and A [sup 2]Π states of Sr[sup +]Ar from first principles: Comparison with experiment

Xantheas, Sotiris S., Fanourgakis, George S., Farantos, Stavros C., Velegrakis, Michalis

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 306 KB

english, 1998

18

Phase stability and intrinsic stacking faults in aluminum under pressure

Fanourgakis, George S., Pontikis, Vassilis, Zérah, Gilles

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

19

An Extension of Wolf’s Method for the Treatment of Electrostatic Interactions: Application to Liquid Water and Aqueous Solutions

Fanourgakis, George S.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 1.09 MB

english, 2015

20

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

Liu, Jian, Miller, William H., Fanourgakis, George S., Xantheas, Sotiris S., Imoto, Sho, Saito, Shinji

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.04 MB

english, 2011

21

A surprisingly simple correlation between the classical and quantum structural networks in liquid water

Hamm, Peter, Fanourgakis, George S., Xantheas, Sotiris S.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 985 KB

english, 2017

22

Large gain in air quality compared to an alternative anthropogenic emissions scenario

Daskalakis, Nikos, Tsigaridis, Kostas, Myriokefalitakis, Stelios, Fanourgakis, George S., Kanakidou, Maria

Journal:

Atmospheric Chemistry and Physics

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

23

A Universal Machine Learning Algorithm for Large Scale Screening of Materials

Fanourgakis, George S., Gkagkas, Konstantinos, Tylianakis, Emmanuel, Froudakis, George E.

Journal:

Journal of the American Chemical Society

Year:

2020

File:

PDF, 2.13 MB

2020

24

A Generic Machine Learning Algorithm for the Prediction of Gas Adsorption in Nanoporous Materials

Fanourgakis, George S., Gkagkas, Konstantinos, Tylianakis, Emmanuel, Froudakis, George E.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 1.42 MB

2020