Browsing by Subject "Solvents"

Article

A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors

Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2007)

In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...

Article

Amyloid-like self-assembly of a dodecapeptide sequence from the adenovirus fiber shaft: Perspectives from molecular dynamics simulations

Tamamis, Phanourios; Archontis, Georgios Z. (2011)

Peptide and protein self-assembly is related to the fundamental problems of protein folding and misfolding and has potential applications in medicine, materials science and nanotechnology. Sequence repeats from self-assembling ...

Article

Computational sidechain placement and protein mutagenesis with implicit solvent models

Lopes, A.; Alexandrov, A.; Bathelt, C.; Archontis, Georgios Z.; Simonson, T. (2007)

Structure prediction and computational protein design should benefit from accurate solvent models. We have applied implicit solvent models to two problems that are central to this area. First, we performed sidechain placement ...

Article

Control of the morphology of crystalline calcium hydroxide

Theocharis, Charis R.; Pashalidis, Ioannis; Jordan, Stephanie L.; Gray, A. C.; Yeates, D. (2001)

The reaction of solid calcium hydroxide with liquid or gaseous methanol, ethanol and toluene, and the effect this has on the surface properties of the solid was examined, as well as the modification of crystal habit by the ...

Article

Enthalpic Contribution to Protein Stability: Insights from Atom-Based Calculations and Statistical Mechanics

Lazaridis, T.; Archontis, Georgios Z.; Karplus, M. (1995)

This chapter discusses published analyses of protein stability based on model compound data and outlines the assumptions that have been made. The enthalpy of protein folding is considered and a thermodynamic cycle is used ...

Article

Equation of state for star polymers in good solvents

Patrickios, Costas S.; Lue, L. (2000)

A free-energy model for star polymers was developed in good solvents that accurately describes concentrated polymer solutions and displays the correct universal scaling behaviour, in the limit of infinite molecular weight, ...

Article

Fluctuations in biological and bioinspired electron-transfer reactions

Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2010)

Central to theories of electron transfer (ET) is the idea that nuclear motion generates a transition state that enables electron flow to proceed, but nuclear motion also induces fluctuations in the donor-acceptor (DA) ...

Article

Fragment orbital based description of charge transfer in peptides including backbone orbitals

Heck, A.; Woiczikowski, P. B.; Kubař, T.; Welke, K.; Niehaus, T.; Giese, B.; Skourtis, Spiros S.; Elstner, M.; Steinbrecher, T. B. (2014)

Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult ...

Article

Insertion of functional groups into a Nd 3+ metal-organic framework via single-crystal-to-single-crystal coordinating solvent exchange

Manos, Manolis J.; Kyprianidou, Eleni J.; Papaefstathìou, Giannis S.; Tasiopoulos, Anastasios J. (2012)

Single-crystal-to-single-crystal (SCSC) transformations represent some of the most fascinating phenomena in chemistry. They are not only intriguing from a basic science point of view but also provide a means to modify or ...

Article

Large scale structures in nanocomposite hydrogels

Loizou, Elena; Butler, P.; Porcar, L.; Kesselman, E.; Talmon, Y.; Dundigalla, A.; Schmidt, G. (2005)

The physical picture of the large scale structures in nanocomposite hydrogels and some of their unique behavior were discussed. The aqueous solutions of the synthetic hectorite type clay, Laponite RD (LRD) and poly(ethylene ...

Article

Monitoring charge exchange in P3HT-nanotube composites using optical and electrical characterisation

Alexandrou, Ioannis; Lioudakis, Emmanouil E.; Delaportas, Dimitrios; Zhao, C. Z.; Othonos, Andreas S. (2009)

Charge exchange at the bulk heterojunctions of composites made by mixing single wall nanotubes (SWNTs) and polymers show potential for use in optoelectronic devices such as solar cells and optical sensors. The density/total ...

Article

Multi-functional conetworks based on cross-linked star polymers

Georgiou, Theoni K.; Achilleos, Demetra S.; Patrickios, Costas S. (2010)

Three series of conetworks based on cross-linked star polymers of different architectures were prepared using group transfer polymerization. The first series of conetworks were amphiphilic, based on the hydrophobic monomer ...

Article

Polyelectrolytic amphiphilic model networks in water: A molecular thermodynamic theory for their microphase separation

Vamvakaki, Maria; Patrickios, Costas S. (2002)

The aqueous aggregation behavior of networks comprising hydrophilic ionic blocks and hydrophobic nonionic blocks was studied by formulating a molecular thermodynamic theory, which considers the Gibbs free energies of the ...

Article

Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model

Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)

In this work, a linear quantitative structure-property relationship (QSPR) model is presented for the prediction of intrinsic viscosity in polymer solutions. The model was produced by using the multiple linear regression ...

Article

Reaction of Herz salts with malononitrile: A general route to (6H-1,2,3-benzodithiazol-6-ylidene)malononitriles

Koutentis, Panayiotis Andreas; Rees, C. W. (2002)

6-Chloro-1,2,3-benzodithiazolium chlorides 1 (Herz salts) react with malononitrile to afford the highly coloured ylidenes 2 in low to moderate yields. The reaction is general but complex and in the case of the 6-chloro-4 ...

Article

A residue-pairwise generalized born scheme suitable for protein design calculations

Archontis, Georgios Z.; Simonson, T. (2005)

We describe an efficient generalized Born (GB) approximation for proteins, in which the interaction energy between two amino acids depends on the whole protein structure, but can be accurately computed from residue-pairwise ...

Doctoral Thesis Open Access

Resonance Raman studies on nitryl chloride dissolved in methanol

Trimithioti, Marilena N. (Πανεπιστήμιο Κύπρου, Σχολή Θετικών και Εφαρμοσμένων Επιστημών / University of Cyprus, Faculty of Pure and Applied Sciences, 2013-10)

Η κατανόηση των βασικών πτυχών της εξάρτησης της δραστικότητας ενός συστήματος απο τη φάση στην οποία βρίσκεται αποτελεί σημαντική πρόκληση για την ατμοσφαιρική Χημεία. Αυτή η περιοχή της περιβαλλοντικής χημείας είναι στενά ...

Article

Self-assembly of an aspartate-rich sequence from the adenovirus fiber shaft: Insights from molecular dynamics simulations and experiments

Tamamis, Phanourios; Terzaki, K.; Kassinopoulos, Marios; Mastrogiannis, L.; Mossou, E.; Forsyth, V. T.; Mitchell, E. P.; Mitraki, A.; Archontis, Georgios Z. (2014)

The self-assembly of short peptides into fibrous nanostructures (such as fibrils and tubes) has recently become the subject of intense theoretical and experimental scrutiny, as such assemblies are promising candidates for ...

Article

Simple and accurate computations of solvatochromic shifts in π → π* transitions of aromatic chromophores

Heinz, H.; Suter, U. W.; Leontidis, Epameinondas (2001)

A new approach is introduced for calculating the spectral shifts of the most bathochromic π → π * transition of an aromatic chromophore in apolar environments. As an example, perylene in solid and liquid n-alkane matrixes ...

Article

Single crystal coordinating solvent exchange as a general method for the enhancement of the photoluminescence properties of lanthanide MOFsAAA

Kyprianidou, Eleni J.; Lazarides, T.; Kaziannis, S.; Kosmidis, C.; Itskos, Grigorios; Manos, Manolis J.; Tasiopoulos, Anastasios J. (2014)

The discovery of new methods for the post-synthesis modification of materials is essential in order to establish suitable strategies for the tuning of their properties in a rational manner. Here we present a series of ...