The international workshop “Modeling & Design of Molecular Materials”, held 16–20 September 2004 in Wrocław W. Andrzej SokalskiJaroslav V. Burda Preface 13 August 2005 Pages: 257 - 257
An unusual feature of end-substituted model carbon (6,0) nanotubes Peter PolitzerJane S. MurrayZenaida Peralta-Inga Original Paper 12 May 2005 Pages: 258 - 264
Electrostatics of Cytochrome-c assemblies V. RenugopalakrishnanMiguel Ortiz-LombardíaChandra Verma Original Paper 03 May 2005 Pages: 265 - 270
Molecular mass and location of the most abundant peak of the molecular ion isotopomeric cluster Andrzej J. Gorączko Original Paper 01 June 2005 Pages: 271 - 277
Towards a tunable molecular memory that fits into a (10 Å)3 cube Adam SokołowskiWojciech Grochala Original Paper 12 May 2005 Pages: 278 - 287
From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems Jacek C. WojdełStefan T. Bromley Original Paper 12 May 2005 Pages: 288 - 292
Modeling of adsorption in nanopores Bogdan KuchtaLucyna FirlejGuillaume Maurin Original Paper 12 May 2005 Pages: 293 - 300
A new visualization scheme of chemical energy density and bonds in molecules Akitomo Tachibana Original Paper 12 May 2005 Pages: 301 - 311
Nuclear reactivity indices within regional density functional theory Piotr OrdonAkitomo Tachibana Original Paper 27 July 2005 Pages: 312 - 316
Hydrogen-bond effects on the electronic absorption spectrum and evaluation of nonlinear optical properties of an aminobenzodifuranone derivative that exhibits the largest positive solvatochromism Wojciech BartkowiakPaweł Lipkowski Original Paper 09 July 2005 Pages: 317 - 322
Superconductivity: small steps towards the “grand unification” Wojciech Grochala Original Paper 12 May 2005 Pages: 323 - 329
Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4 Cesar Carlos DìazIlya G. KaplanSzczepan Roszak Original Paper 09 July 2005 Pages: 330 - 334
Properties of star-branched and linear chains in confined space. A Monte-Carlo study Piotr RomiszowskiAndrzej Sikorski Original Paper 09 July 2005 Pages: 335 - 340
DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes Mariusz MitorajArtur Michalak Original Paper 04 May 2005 Pages: 341 - 350
On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes Piotr Kornel WawrzyniakJarosław PanekZdzisław Latajka Original Paper 12 May 2005 Pages: 351 - 361
Theoretical model of the aqua-copper [Cu(H2O)5]+cation interactions with guanine Jaroslav V. BurdaManoj K. ShuklaJerzy Leszczynski Original Paper 01 June 2005 Pages: 362 - 369
Effect of Pt and Sn on the adsorption of n-heptane in γ-Al2O3 catalyst models Bartłomiej SzyjaJerzy SzczygiełIwona Tymków Original Paper 12 May 2005 Pages: 370 - 378
Computer simulation of polypeptide translocation through a nanopore Andrzej SikorskiPiotr Romiszowski Original Paper 02 April 2005 Pages: 379 - 384
Organization of rhodopsin molecules in native membranes of rod cells–an old theoretical model compared to new experimental data Slawomir Filipek Original Paper 01 June 2005 Pages: 385 - 391
Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye Wawrzyniec NiewodniczańskiWojciech BartkowiakJerzy Leszczynski Original Paper 09 July 2005 Pages: 392 - 397
Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study Aleksandra LewanowiczAndrzej OlszowskiJerzy Leszczyński Original Paper 04 May 2005 Pages: 398 - 406
A hypothesis for GPCR activation Jerzy CiarkowskiMagdalena WittRafał Ślusarz Original Paper 12 May 2005 Pages: 407 - 415
Computer modeling and analysis of heterogeneous structures of microporous carbonaceous materials Jan T. DudaMirosław KwiatkowskiJanina Milewska-Duda Original Paper 09 July 2005 Pages: 416 - 430
