Αποθετήριο Ήλιος
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ΤύποςΗμερομηνίαΤίτλοςΔημιουργόςΠλήρες κείμενο
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2011Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systemsKirtman, Bernard; Lacivita, Valentina; Dovesi, Roberto; Reis, Heribert
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2009Inhibitor design for ribonuclease A: the binding of two 5 '-phosphate uridine analoguesTsirkone, Vicky G.; Dossi, Kyriaki; Drakou, Christina; Zographos, Spyros E.; Kontou, Maria; Leonidas, Demetres D.
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2009Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3Luis, Josep M.; Reis, Heribert; Papadopoulos, Manthos G.; Kirtman, Bernard
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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.
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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.
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2011Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: The role of water molecules examinedHayes, Joseph M.; Skamnaki, Vicky T.; Archontis, Georgios; Lamprakis, Christos; Sarrou, Josephine; Bischler, Nicolas; Skaltsounis, Alexios-Leandros; Zographos, Spyros E.; Oikonomakos, Nikos G.
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2009Development of a CP P-31 NMR Broadline Simulation Methodology for Studying the Interactions of Antihypertensive AT(1) Antagonist Losartan with Phospholipid BilayersFotakis, Charalambos; Christodouleas, Dionisios; Chatzigeorgiou, Petros; Zervou, Maria; Benetis, Nikolas-Ploutarch; Viras, Kyriakos; Mavromoustakos, Thomas
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2009The (hyper) polarizabilities of AuXeF and XeAuFHolka, F.; Avramopoulos, A.; Loboda, O.; Kelloe, V.; Papadopoulos, Manthos G.
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2011Thermal, dynamic and structural properties of drug AT(1) antagonist olmesartan in lipid bilayersNtountaniotis, Dimitrios; Mali, Gregor; Grdadolnik, Simona Golic; Maria, Halabalaki; Skaltsounis, Alexios-Leandros; Potamitis, Constantinos; Siapi, Eleni; Chatzigeorgiou, Petros; Rappolt, Michael; Mavromoustakos, Thomas
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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.
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