Browsing by Author Demetropoulos, I. N.

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Showing results 1 to 20 of 34  next >
TitleAuthor(s)Issue date
Ab initio molecular orbital calculations of solvent clusters of trans-N-methylacetamide: Structure, ring cluster formation and out-of-plane deformationDemetropoulos, I. N.; Gerothanassis, I. P.; Vakka, C.; Kakavas, C.24-Nov-2015
Abinitio Potential-Energy Curves for the Lower States of the Mg-He SystemDemetropoulos, I. N.; Lawley, K. P.24-Nov-2015
Biomolecular springs: Low-frequency collective helical vibrations of Ace-Gly(n)-NHMe (n=3-8). A DFT study employing the PW91(XC) functionalPapamokos, G. V.; Demetropoulos, I. N.24-Nov-2015
A BSSE-corrected CASSCF/NEVPT2 procedure. An application to weakly bonded OH..pi heterodimer complexesKalatzis, F. G.; Demetropoulos, I. N.24-Nov-2015
C22H46: The smallest open 31-knotted alkane by computer-aided designKrinas, C. S.; Demetropoulos, I. N.24-Nov-2015
Computational screening of branched cyclic peptide motifs as potential enzyme mimeticsStavrakoudis, A.; Makropoulou, S.; Tsikaris, V.; Sakarellos-Daitsiotis, M.; Sakarellos, C.; Demetropoulos, I. N.24-Nov-2015
Density functional study of a model amide. Prediction of formamide geometry, dipole moment, IR harmonic vibration nu(C=O) and GIAO NMR shieldingsKupka, T.; Gerothanassis, I. P.; Demetropoulos, I. N.24-Nov-2015
design synthesis and catalyticStavrakoudis, A.; Demetropoulos, I. N.; Sakarellos, C.; Sakarellos, M.; Tsikaris, V.24-Nov-2015
Design, synthesis and catalytic activity of a serine protease synthetic modelStavrakoudis, A.; Demetropoulos, I. N.; Sakarellos, C.; Sakarellos-Daitsiotis, M.; Tsikaris, V.24-Nov-2015
How many conformers of the 1,2,3-propanetriol triacetate are present in gas phase and in aqueous solution?Papageorgiou, D. G.; Demetropoulos, I. N.; Lagaris, I. E.; Papadimitriou, P. T.24-Nov-2015
Hydration of Cis and Trans N-Methylformamide as Revealed by the Use of O-17-Nmr, Molecular Mechanics, and Ab-Initio CalculationsGerothanassis, I. P.; Demetropoulos, I. N.; Vakka, C.24-Nov-2015
Location of amide I mode of vibration in computed data utilizing constructed neural networksPapamokos, G. V.; Tsoulos, I. G.; Demetropoulos, I. N.; Glavas, E.24-Nov-2015
LysinebasedTrypsinActSite(LysTAS): A configurational tool of the TINKER software to evaluate Lysine based branched cyclic peptides as potential chymotrypsin-mimeticsTatsis, V. A.; Stavrakoudis, A.; Demetropoulos, I. N.24-Nov-2015
Merlin - a Portable System for Multidimensional MinimizationEvangelakis, G. A.; Rizos, J. P.; Lagaris, I. E.; Demetropoulos, I. N.24-Nov-2015
The Merlin Control Language for strategic optimizationPapageorgiou, D. G.; Demetropoulos, I. N.; Lagaris, I. E.24-Nov-2015
MERLIN-3.0 - A multidimensional optimization environmentPapageorgiou, D. G.; Demetropoulos, I. N.; Lagaris, I. E.24-Nov-2015
MERLIN-3.1.1. A new version of the Merlin optimization environmentPapageorgiou, D. G.; Demetropoulos, I. N.; Lagaris, I. E.24-Nov-2015
Molecular Dynamics as a pattern recognition tool: an automated process detects peptides that preserve the 3D arrangement of Trypsin's Active SiteTatsis, V. A.; Stavrakoudis, A.; Demetropoulos, I. N.24-Nov-2015
Multitask molecular springs: Collective helical vibrations of R2Sn (R = H, C6H5, C2H3, CCl3) - A quantum mechanical studyPapamokos, G. V.; Demetropoulos, I. N.24-Nov-2015
Organolithium and organosodium compounds: the second hyperpolarizabilities of C8H6Li2 and C8H6Na2Papadopoulos, M. G.; Raptis, S. G.; Demetropoulos, I. N.24-Nov-2015