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Showing results 1 to 20 of 111
DateTitleAuthor(s)Full text
2012Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictionsKoukaras, Emmanuel N.; Zdetsis, Aristides D.; Karamanis, Panaghiotis; Pouchan, Claude; Avramopoulos, Aggelos; Papadopoulos, Manthos G.
2012An effort to discover the preferred conformation of the potent AMG3 cannabinoid analog when reaching the active sites of the cannabinoid receptorsDurdagi, Serdar; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2011Conformational Properties and Energetic Analysis of Aliskiren in Solution and Receptor SitePoliti, Aggeliki; Leonis, Georgios; Tzoupis, Haralambos; Ntountaniotis, Dimitrios; Papadopoulos, Manthos G.; Grdadolnik, Simona Golic; Mavromoustakos, Thomas
2011Binding of novel fullerene inhibitors to HIV-1 protease: insight through molecular dynamics and molecular mechanics Poisson-Boltzmann surface area calculationsTzoupis, Haralambos; Leonis, Georgios; Durdagi, Serdar; Mouchlis, Varnavas; Mavromoustakos, Thomas; Papadopoulos, Manthos G.
2011Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C-28Skwara, Bartlomiej; Gora, Robert W.; Zalesny, Robert; Lipkowski, Pawel; Bartkowiak, Wojciech; Reis, Heribert; Papadopoulos, Manthos G.; Luis, Josep M.; Kirtman, Bernard
2011On the Stability, Electronic Structure, and Nonlinear Optical Properties of HXeOXeF and FXeOXeFAvramopoulos, Aggelos; Li, Jiabo; Holzmann, Nicole; Frenking, Gernot; Papadopoulos, Manthos G.
2011Strategies in the Rational Drug DesignMavromoustakos, T.; Durdagi, S.; Koukoulitsa, C.; Simcic, M.; Papadopoulos, M. G.; Hodoscek, M.; Grdadolnik, S. Golic
2011Comparative Biophysical Studies of Sartan Class Drug Molecules Losartan and Candesartan (CV-11974) with Membrane BilayersFotakis, Charalambos; Christodouleas, Dionysios; Zoumpoulakis, Panagiotis; Kritsi, Effichia; Benetis, Nikolas-Ploutarch; Mayromoustakos, Thomas; Reis, Heribert; Gili, Argiro; Papadopoulos, Manthos G.; Zervou, Maria
2011Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN OligomersGora, Robert W.; Zalesny, Robert; Zawada, Agnieszka; Bartkowiak, Wojciech; Skwara, Bartlomiej; Papadopoulos, Manthos G.; Silva, Daniel L.
2011Docking and Molecular Dynamics Calculations of Pyrrolidinone Analog MMK16 Bound to COX and LOX EnzymesNeophytou, N.; Leonis, G.; Stavrinoudakis, N.; Simcic, M.; Grdadolnik, S. Golic; Papavassilopoulou, E.; Michas, G.; Moutevelis-Minakakis, P.; Papadopoulos, M. G.; Zing, M.; Mavromoustakos, T.
2011Electronic and Vibrational Linear and Nonlinear Polarizabilities of Li@C-60 and [Li@C-60](+)Reis, H.; Loboda, O.; Avramopoulos, A.; Papadopoulos, M. G.; Kirtman, B.; Luis, J. M.; Zalesny, R.
2010Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzeneZalesny, Robert; Bulik, Ireneusz W.; Bartkowiak, Wojciech; Luis, Josep M.; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Krawczyk, Przemyslaw
2010On the Electronic Structure of H-Ng-Ng-F (Ng = Ar, Kr, Xe) and the Nonlinear Optical Properties of HXe2FAvramopoulos, A.; Serrano-Andres, L.; Li, J.; Papadopoulos, M. G.
2010Synthesis and non-linear optical properties of some novel nickel derivativesSoras, G.; Psaroudakis, N.; Mousdis, G. A.; Manos, M. J.; Tasiopoulos, A. J.; Aloukos, P.; Couris, S.; Labeguerie, P.; Lipinski, J.; Avramopoulos, A.; Papadopoulos, M. G.
2010A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysisDurdagi, Serdar; Papadopoulos, Manthos G.; Zoumpoulakis, Panagiotis G.; Koukoulitsa, Catherine; Mavromoustakos, Thomas
2010Linear and nonlinear optical properties of triphenylamine-functionalized C-60: insights from theory and experimentZalesny, Robert; Loboda, Oleksandr; Iliopoulos, K.; Chatzikyriakos, G.; Couris, Stelios; Rotas, Georgios; Tagmatarchis, Nikos; Avramopoulos, Aggelos; Papadopoulos, Manthos G.
2010Theoretical investigations of the IR spectroscopy of Ni(C2S2H2)(2). A case study of the P_VMWCI2 algorithm including anharmonic effectsBegue, Didier; Labeguerie, Pierre; Zhang-Negrerie, Daisy Y.; Avramopoulos, Aggelos; Serrano-Andres, Luis; Papadopoulos, Manthos G.
2009Linear and nonlinear optical properties of a series of Ni-dithiolene derivativesSerrano-Andres, Luis; Avramopoulos, Aggelos; Li, Jiabo; Labeguerie, Pierre; Begue, Didier; Kelloe, Vladimir; Papadopoulos, Manthos G.
2009Application of 3D QSAR CoMFA/CoMSIA and in silico docking studies on novel renin inhibitors against cardiovascular diseasesPoliti, Aggeliki; Durdagi, Serdar; Moutevelis-Minakakis, Panagiota; Kokotos, George; Papadopoulos, Manthos G.; Mavromoustakos, Thomas
2009Static electronic and vibrational first hyperpolarizability of meta-dinitrobenzene as studied by quantum chemical calculationsZalesny, R.; Wojcik, G.; Mossakowska, I.; Bartkowiak, W.; Avrampoulos, A.; Papadopoulos, M. G.
Showing results 1 to 20 of 111

 

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