Publications

• Fluorination and chlorination effects on the charge transport properties of the IDIC non-fullerene acceptor: an ab-initio investigation
  M. Andrea, K. Kordos, E. Lidorikis, D.G. Papageorgiou
  EPJ Photovoltaics 13 (2022) 15.
  DOI: 10.1051/epjpv/2022012
• Molecular description of charge transport in the IDIC non-fullerene acceptor for organic solar cells
  M. Andrea, K. Kordos, E. Lidorikis, D.G. Papageorgiou
  Comput. Mater. Sci. 202 (2022) 110978.
  DOI: 10.1016/j.commatsci.2021.110978
• Effect of fins and nanoparticles in the discharge performance of PCM thermal storage system with a multi pass finned tube heat exchange
  João Pássaro, A. Rebola, L. Coelho, J. Conde, G.A. Evangelakis, C. Prouskas, D.G. Papageorgiou, A. Zisopoulou, I.E. Lagaris
  Applied Thermal Engineering 212 (2022) 118569.
  DOI: 10.1016/j.applthermaleng.2022.118569
• Graphene-Based Phase Change Composite Nano-Materials for Thermal Storage Applications
  M. Tselepi,C. Prouskas, D.G. Papageorgiou, I.E. Lagaris, G.A. Evangelakis
  Energies 15 (2022) 1192
  DOI: 10.3390/en15031192
• A hybrid numerical-experimental method for determining thermal conductivities
  G.A. Evangelakis, I.E. Lagaris, D.G. Papageorgiou, K. Prouskas, A.E. Zisopoulou
  J. Heat Transfer. 143 (2021) 011702.
  DOI: 10.1115/1.4048468
• Progressive phosphorylation modulates the self-association of a variably modified histone H3 peptide
  G.V. Papamokos, G. Tziatzos, D.G. Papageorgiou, S. Georgatos, E. Kaxiras, A.S. Politou
  Front. Mol. Biosci. 8 (2021) 698182.
  DOI: 10.3389/fmolb.2021.698182
• Structural and energetic properties of P3HT and PCBM layers on the Ag(111) surface
  Ch. Trapalis, E. Lidorikis, D.G. Papageorgiou
  Comput. Theor. Chem. 1190 (2020) 112997.
  DOI: 10.1016/j.comptc.2020.112997
• Graphene nano-flakes on Cu low-index surfaces by density functional theory and molecular dynamics simulations
  A.K. Balerba, A. Kotanidis, A. Paraskeuas,M. Gialampouki, J.J. Gutiérrez Moreno, D.G. Papageorgiou, G.A.Evangelakis, Ch.E.Lekka
  Frontiers of Nanoscience 17 (2020) 141.
  DOI: 10.1016/B978-0-12-821495-4.00009-9
• An ab initio study of the structural and mechanical alterations of Ti-Nb alloys
  J.J. Gutiérrez Moreno, D.G. Papageorgiou, G.A. Evangelakis,Ch.E. Lekka
  J. Appl. Phys. 124 (2018) 245102.
  DOI: 10.1063/1.5025926
• The atomistic mechanism of fast relaxation processes in Cu₆₅Zr₃₅ glass
  P. Palomino Rico, D.G. Papageorgiou, A.L. Greer, G.A. Evangelakis
  Acta Materialia 135 (2017) 290.
  DOI: 10.1016/j.actamat.2017.06.028
• Microalloying effects in ternary Cu-Zr-X (X = Be, Mg, Al, Si, P, Nb, Ag) icosahedral clusters and super-clusters from Density Functional Theory computations
  G.B. Bokas, Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
  Polyhedron 133 (2017) 1.
  DOI: 10.1016/j.poly.2017.05.001
• Ab-initio and experimental study of phase stability of Ti-Nb alloys
  J.J.Gutiérrez Moreno, M. Bönisch, N.T. Panagiotopoulos, M. Calin, D.G. Papageorgiou, A. Gebert, J. Eckert, G.A. Evangelakis, Ch.E. Lekka
  J. Alloys and Compounds 696 (2017) 481.
  DOI: 10.1016/j.jallcom.2016.11.231
• p-MEMPSODE: Parallel and irregular memetic global optimization
  C. Voglis, P.E. Hadjidoukas, K.E. Parsopoulos, D.G. Papageorgiou, I.E. Lagaris, M.N. Vrahatis
  Comput. Phys. Commun. 197 (2015) 190.
  Associated software in the CPC Program Library: AEXJ_v1_0
  DOI: 10.1016/j.cpc.2015.07.011
• NDL-v2.0: A new version of the numerical differentiation library for parallel architectures
  P.E. Hadjidoukas, P. Angelikopoulos, C. Voglis, D.G. Papageorgiou, I.E. Lagaris
  Comput. Phys. Commun. 185 (2014) 2217-2219.
  Associated software in the CPC Program Library: AEDG_v2_0
  DOI: 10.1016/j.cpc.2014.04.002
• Supporting adaptive and irregular parallelism for non-linear numerical optimization
  P.E. Hadjidoukas, C. Voglis, V.V. Dimakopoulos, I.E. Lagaris, D.G. Papageorgiou
  Comput. Phys. Commun. 231 (2014) 544-559.
  DOI: 10.1016/j.amc.2013.12.092
• Concurrent nomadic and bundle search: A class of parallel algorithms for local optimization
  PPAM 2013 : 10^th International Conference on Parallel Processing and Applied Mathematics, Lecture Notes in Computer Science 8385, pp 343-353.
  DOI: 10.1007/978-3-642-55195-6_32
• On the role of Icosahedral-like clusters in the solidification and the mechanical response of Cu-Zr metallic glasses by Molecular Dynamics simulations and Density Functional Theory computations
  G.B. Bokas, A.E. Lagogianni, G.A. Almyras, Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
  Intermetallics 43 (2013) 138-141.
  DOI: 10.1016/j.intermet.2013.07.022
• A parallel hybrid optimization algorithm for fitting interatomic potentials
  C. Voglis, P.E. Hadjidoukas, D.G. Papageorgiou, I.E. Lagaris
  Appl. Soft Comput. 13 (2013) 4481-4492.
  DOI: 10.1016/j.asoc.2013.08.007
• Adaptive memetic particle swarm optimization with variable local search pool size
  C. Voglis, P.E. Hadjidoukas, K.E. Parsopoulos, D.G. Papageorgiou, I.E. Lagaris
  GECCO 2013 Proceedings of the 15^th annual conference on Genetic and evolutionary computation Pages 113-120.
  DOI: 10.1145/2463372.2463383
• Clustering, microalloying and mechanical properties in Cu/Zr-based glassy models by molecular dynamics simulations and ab-initio computations
  Ch.E. Lekka, G.B. Bokas, G.A. Almyras, D.G. Papageorgiou, G.A. Evangelakis
  J. Alloys and Compounds 536S (2012) S65-S69.
  DOI: 10.1016/j.jallcom.2011.11.038
• MEMPSODE: Comparing particle swarm optimization and differential evolution within a hybrid memetic global optimization framework
  C. Voglis, G.S. Piperagkas, K.E. Parsopoulos, D.G. Papageorgiou, I.E. Lagaris
  GECCO 2012, Proceedings of the fourteenth international conference on Genetic and evolutionary computation conference companion, pp. 253-260
  DOI: 10.1145/2330784.2330821
• MEMPSODE: An empirical assessment of local search algorithm impact on a memetic algorithm using noiseless testbed
  C. Voglis, G.S. Piperagkas, K.E. Parsopoulos, D.G. Papageorgiou, I.E. Lagaris
  GECCO 2012, Proceedings of the fourteenth international conference on Genetic and evolutionary computation conference companion, pp. 245-252
  DOI: 10.1145/2330784.2330820
• Structural role of RKS motifs in chromatin interactions: A molecular dynamics study of HP1 bound to a variably modified histone tail
  G.V. Papamokos,G. Tziatzos, D.G. Papageorgiou, S.D. Georgatos, A.S. Politou, E. Kaxiras
  Biophysical Journal 102 (2012) 1926-1933.
  DOI: 10.1016/j.bpj.2012.03.030
• Icosahedral order in Cu-Zr amorphous alloys studied by means of X-ray absorption fine structure and molecular dynamics simulations
  J. Antonowicz, A. Pietnoczka, T. Drobiazg, G.A. Almyras, D.G. Papageorgiou, G.A. Evangelakis
  Phil. Mag. 92 (2012) 1865-1875.
  DOI: 10.1080/14786435.2012.659008
• Surface properties of the Cu₅₀Zr₅₀ metallic glass decorated with icosahedral Cu_xZr_100-x (0 < x < 100) clusters by molecular dynamics simulations
  A.E. Lagogianni, D.G. Papageorgiou, G.A. Evangelakis
  Comput. Mat. Sci. 54 (2012) 145-149.
  DOI: 10.1016/j.commatsci.2011.10.004
• MEMPSODE: A global optimization software based on hybridization of population-based algorithms and local searches
  C. Voglis, K.E. Parsopoulos, D.G. Papageorgiou, I.E. Lagaris, M.N. Vrahatis
  Comput. Phys. Commun. 183 (2012) 1139-1154.
  Associated software in the CPC Program Library: AELM_v1_0
  DOI: 10.1016/j.cpc.2012.01.010
• High-Performance Numerical Optimization on Multicore Clusters
  P.E. Hadjidoukas, C. Voglis, V.V. Dimakopoulos, I.E. Lagaris, D.G. Papageorgiou
  Proc. of the 17^th International Conference on Parallel Processing, Euro-Par 2011, Lecture Notes in Computer Science 6853, pp. 353-364
  DOI: 10.1007/978-3-642-23397-5_35
• Task-parallel global optimization with application to protein folding
  C. Voglis, P.E. Hadjidoukas, V.V. Dimakopoulos, I.E. Lagaris, D.G. Papageorgiou
  Proc. of the 2011 International Conference on High Performance Computing and Simulation, HPCS 2011, pp. 186-192
  DOI: 10.1109/HPCSim.2011.5999823
• Atomic cluster arrangements in Reverse Monte Carlo and Molecular Dynamics structural models of binary Cu-Zr Metallic Glasses
  G.A. Almyras, D.G. Papageorgiou, Ch.E. Lekka, N. Mattern, J. Eckert, G.A. Evangelakis
  Intermetallics 19 (2011) 657-661.
  DOI: 10.1016/j.intermet.2011.01.001
• Structural and electronic properties of small bimetallic Ag-Cu clusters
  D.A. Kilimis, D.G. Papageorgiou
  Eur. Phys. J. D 56 (2010) 189-197.
  DOI: 10.1140/epjd/e2009-00295-1
• Density functional study of small bimetallic Ag-Pd clusters
  D.A. Kilimis, D.G. Papageorgiou
  J. Mol. Struct. THEOCHEM 939 (2010) 112-117.
  DOI: 10.1016/j.theochem.2009.09.048
• Deformation Induced Directional Amorphization in Zr₂Ni Systems: A Remedy for the Mechanical Failure of Nano-Crystalline Alloys
  Ch.E.Lekka, D.G. Papageorgiou, G.A. Evangelakis
  J. Nanoscience & Nanotechnology 9 (2009) 4656-4662.
  DOI: 10.1166/jnn.2009.1201
• A numerical differentiation library exploiting parallel architectures
  C. Voglis, P.E. Hadjidoukas, I.E. Lagaris, D.G. Papageorgiou
  Comput. Phys. Commun. 180 (2009) 1404-1415.
  Associated software in the CPC Program Library: AEDG_v1_0
  DOI: 10.1016/j.cpc.2009.02.004
• Structural characteristics of Cu_xZr_100-x metallic glasses by Molecular Dynamics Simulations
  A.E. Lagogianni, G. Almyras, Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
  J. Alloys and Compounds 483 (2009) 658-661.
  DOI: 10.1016/j.jallcom.2008.07.211
  
• Adlayer deposition induced surface crystallization of Cu₄₆Zr₅₄ bulk metallic glass
  D.G. Papageorgiou, G.A. Evangelakis
  Surf. Sci. 602 (2008) 1486.
  DOI: 10.1016/j.susc.2008.02.021
• Structural and vibrational properties of deposited Cu or Zr surface adlayers on Cu₄₆Zr₅₄ bulk metallic glass
  D.G. Papageorgiou, A. Ibenskas, Ch.E. Lekka, G.A. Evangelakis
  Rev. Adv. Mat. Sci. 18 (2008) 98-103.
  
• Triglyceride reference database: Large scale storage of 3D triglyceride conformers and web-based analysis tools
  K.D. Dimakopoulos, D.G. Papageorgiou, I.N. Demetropoulos
  Molecular Simulation 33 (2007) 1057.
  DOI: 10.1080/08927020701579337
• Mechanical properties of nano-grained Zr₂Ni systems by molecular dynamics simulation
  G.A. Evangelakis, D.G. Papageorgiou, Ch.E. Lekka, I.E. Lagaris
  J. Alloys Compounds 434-435 (2007) 546-549.
  DOI: 10.1016/j.jallcom.2006.08.237
• A programmable optimization environment using the GAMESS-US and MERLIN/MCL packages. Applications on intermolecular interaction energies
  F.G. Kalatzis, D.G. Papageorgiou, I.N. Demetropoulos
  Comput. Phys. Commun. 175 (2006) 359-371.
  Associated software in the CPC Program Library: ADYB_v1_0
  DOI: 10.1016/j.cpc.2006.04.009
• Solidification of Pb overlayer on Cu(111) surface by molecular dynamics simulation
  E. Vamvakopoulos, D.G. Papageorgiou, G.A. Evangelakis
  Thin Solid Films 485 (2005) 290-295.
  DOI: 10.1016/j.tsf.2005.04.085
• Electronic, structural and thermodynamic properties of icosahedral free and supported Al clusters on Al surfaces from tight binding and classical molecular dynamics simulations
  P. Mitev, D.G. Papageorgiou, Ch.E. Lekka, G.A. Evangelakis
  Surf. Sci. 566-568 (2004) 937-943.
  DOI: 10.1016/j.susc.2004.06.031
• MERLIN-3.1.1. A new version of the Merlin optimization environment
  D.G. Papageorgiou, I.N. Demetropoulos, I.E. Lagaris
  Comput. Phys. Commun. 159 (2004) 70-71.
  Associated software in the CPC Program Library: AAXW_v4_0
  DOI: 10.1016/j.cpc.2003.12.005
• PANMIN: Sequential and parallel global optimization procedures with a variety of options for the local search strategy
  F.V. Theos, I.E. Lagaris, D.G. Papageorgiou
  Comput. Phys. Commun. 159 (2004) 63-69.
  Associated software in the CPC Program Library: ADSU_v1_0
  DOI: 10.1016/j.cpc.2003.11.001
• Transport processes and structural properties of the Cu₃Au and Ni₃Al(111) surface by molecular dynamics simulations
  Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
  Surf. Sci. 541 (2003) 182-196.
  DOI: 10.1016/S0039-6028(03)00920-8
• Merlin, A versatile optimization environment applied to the design of metallic alloys and intermetallic compounds
  D.G.Papageorgiou, I.E. Lagaris, N.I Papanicolaou, G. Petsos, H.M. Polatoglou
  Comput. Mat. Sci. 28 (2003) 125-133.
  DOI: 10.1016/S0927-0256(03)00102-2
• Molecular Dynamics study of Cu and Au 2D adlayers on the Cu₃Au surface
  D.G. Papageorgiou, Ch.E. Lekka, G.A. Evangelakis
  Appl. Surf. Sci. 219 (2003) 64-73.
  DOI: 10.1016/S0169-4332(03)00633-0
• Molecular Dynamics study of the transport and structural properties of Cu₃Au and Ni₃Al(110) surface
  Ch.E. Lekka, D.G. Papageorgiou, G.A. Evangelakis
  Surf. Sci. 518 (2002) 111-125.
  DOI: 10.1016/S0039-6028(02)02116-7
• Oxygen adatom diffusion on the NiO(001) surface by Molecular Dynamics simulation
  D.G. Papageorgiou, T. Karakasidis, G.A. Evangelakis
  Physica B 318 (2002) 211-216.
  DOI: 10.1016/S0921-4526(02)00517-3
• Cation adatom diffusion on the NiO(001) surface by molecular dynamics simulation
  T.E. Karakasidis, D.G. Papageorgiou, G.A. Evangelakis
  Surf. Sci. 486 (2001) 46-54.
  DOI: 10.1016/S0039-6028(01)01063-9
• Molecular Dynamics simulation study of the Ni⁺² adatom diffusion on the Ni(001) surface
  T.E. Karakasidis, D.G. Papageorgiou, G.A. Evangelakis
  Defect Diffus. Forum 194-199 (2001) 1378.
  DOI: 10.4028/www.scientific.net/DDF.194-199.1387
• Self-diffusion on Al(100) and Al(111) surfaces by molecular dynamics simulation
  N.I Papanicolaou, V.C. Papathanakos, D.G. Papageorgiou
  Physica B 296 (2001) 259-263.
  DOI: 10.1016/S0921-4526(00)00807-3
• Multiple excitations and self-diffusion processes on and near the Cu(110) surface by molecular dynamics simulation
  D.G. Papageorgiou, G.A. Evangelakis
  Surf. Sci. Lett. 461 (2000) L543-L549.
  DOI: 10.1016/S0039-6028(00)00613-0
• Structure and dynamics of NiO(001) and Ni/NiO(001) surfaces by molecular dynamics simulation
  T.E. Karakasidis, D.G. Papageorgiou, G.A. Evangelakis
  Appl. Surf. Sci. 162-163 (2000) 233-238.
  DOI: 10.1016/S0169-4332(00)00197-5
• Neural network methods for boundary value problems with irregular boundaries
  I.E. Lagaris, A.C. Likas, D.G. Papageorgiou
  IEEE Trans. Neural Networks 11 (2000) 1041-1049.
  DOI: 10.1109/72.870037
• Self-difussion processes of copper adatom on Cu(110) surface by molecular dynamics simulations
  G.A. Evangelakis, D.G. Papageorgiou, G.C. Kallinteris, Ch.E. Lekka, N.I. Papanikolaou
  Vacuum 50 (1998) 165-169.
  DOI: 10.1016/S0042-207X(98)00039-6
• Importance of two-body correlations in the ⁴He molecules
  M. Braun, S.A. Sofianos, D.G. Papageorgiou, I.E. Lagaris
  Il Nuovo Cimento 113B (1998) 561-573.
  
• Merlin-3.0. A multidimensional Optimization Environment
  D.G. Papageorgiou, I.N. Demetropoulos, I.E. Lagaris
  Comput. Phys. Commun. 109 (1998) 227-249.
  Associated software in the CPC Program Library: AAXW_v3_0
  DOI: 10.1016/S0010-4655(98)00005-8
• The Merlin Control Language for strategic optimization
  D.G. Papageorgiou, I.N. Demetropoulos, I.E. Lagaris
  Comput. Phys. Commun. 109 (1998) 250-275.
  Associated software in the CPC Program Library: ABHA_v2_0
  DOI: 10.1016/S0010-4655(98)00006-X
• How many conformers of the 1,2,3 propanetriol triacetate are present in gas phase and in aqueous solution ?
  D.G. Papageorgiou, I.N. Demetropoulos, I.E. Lagaris, P.T. Papadimitriou
  Tetrahedron 52 (1996) 677-686.
  DOI: 10.1016/0040-4020(95)00918-3
• An efficient Chebyshev-Lanczos method for obtaining eigensolutions of the Schrodinger equation on a grid
  M. Braun, S.A. Sofianos, D.G. Papageorgiou, I.E. Lagaris
  J. Comput. Phys. 126 (1996) 315-327.
  DOI: 10.1006/jcph.1996.0140
• A relaxation method for nonlocal and non-Hermitian operators
  I.E. Lagaris, D.G. Papageorgiou, M. Braun, S.A. Sofianos
  J. Comput. Phys. 126 (1996) 229-236.
  DOI: 10.1006/jcph.1996.0131
• CONVUS - An efficient package for calculating three-dimensional convolution-type integrals
  I.E. Lagaris, D.G. Papageorgiou
  Comput. Phys. Commun. 76 (1993) 80-86.
  Associated software in the CPC Program Library: ACNI_v1_0 ACNJ_v1_0
  DOI: 10.1016/0010-4655(93)90122-S
• Merlin-2.1 Double precision
  D.G. Papageorgiou, I.E. Lagaris
  Comput. Phys. Commun. 58 (1990) 119-125.
  Associated software in the CPC Program Library: AAXW_v2_0
  DOI: 10.1016/0010-4655(90)90140-V
• MCL - Optimization oriented programming language
  C.S. Chassapis, D.G. Papageorgiou, I.E. Lagaris
  Comput. Phys. Commun. 52 (1989) 223-239.
  Associated software in the CPC Program Library: ABHA_v1_0
  DOI: 10.1016/0010-4655(89)90006-4
• Merlin-2.0 Enhanced and programmable version
  D.G. Papageorgiou, C.S. Chassapis, I.E. Lagaris
  Comput. Phys. Commun. 52 (1989) 241-247.
  Associated software in the CPC Program Library: AAXW_v2_0
  DOI: 10.1016/0010-4655(89)90007-6