Volume 23, Issue 5

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October 2012

Special collection of contributions honoring Małgorzata Witko

Issue Editors:

Ewa Brocłavik,
Dorota Rutkowska-Zbik,
Renata Tokarz-Sobieraj

39 articles in this issue

Preface
Ewa Brocławik
Dorota Rutkowska-Zbik
Renata Tokarz-Sobieraj
Preface Open access 05 July 2012 Pages: 1291 - 1292
Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine
Maria Barysz
Mariusz Klobukowski
Jerzy Leszczynski
Original Research Open access 04 June 2012 Pages: 1293 - 1299
Derivation of the linear relationship between SWCNTs functionalization energies and sidewall curvature
Massimo Fusaro
Original Research Open access 07 June 2012 Pages: 1301 - 1308
First-row transition metal atoms adsorption on rutile TiO₂(110) surface
Zeineb Helali
Alexis Markovits
Manef Abderrabba
Original Research 16 June 2012 Pages: 1309 - 1321
Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties
Agnieszka Ilnicka
Joanna Sadlej
Original Research Open access 09 June 2012 Pages: 1323 - 1332
Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins
Maria Jaworska
Piotr Lodowski
Original Research 09 June 2012 Pages: 1333 - 1348
On the nature of spin- and orbital-resolved Cu⁺–NO charge transfer in the gas phase and at Cu(I) sites in zeolites
P. Kozyra
M. Radon
E. Broclawik
Original Research Open access 06 June 2012 Pages: 1349 - 1356
Niobium-chloride octahedral clusters as building units for larger frameworks
Agnieszka Kuc
Thomas Heine
Tzonka Mineva
Original Research 04 June 2012 Pages: 1357 - 1367
On the asymmetry in molybdenum–oxygen bonding in the MoO₃ structure: ETS–NOCV analysis
Mariusz P. Mitoraj
Artur Michalak
Original Research Open access 04 June 2012 Pages: 1369 - 1375
Potential energy curves via double ionization potential calculations: example of 1,2-diazene molecule
Monika Musiał
Łukasz Lupa
Stanisław A. Kucharski
Original Research 26 May 2012 Pages: 1377 - 1382
Bond-order and entropic probes of the chemical bonds
Roman F. Nalewajski
Piotr Gurdek
Original Research Open access 07 June 2012 Pages: 1383 - 1398
Conformational changes of l-phenylalanine induced by near infrared radiation. ATR-FTIR studies
S. Olsztyńska-Janus
M. Komorowska
Original Research 27 June 2012 Pages: 1399 - 1407
Molecular modeling of Ca²⁺-oligo(α-l-guluronate) complexes: toward the understanding of the junction zone structure in calcium alginate gels
Wojciech Plazinski
Wladyslaw Rudzinski
Original Research 30 May 2012 Pages: 1409 - 1415
DFT investigation of molybdenum (oxo)carbide formation from MoO₃
Dorota Rutkowska-Zbik
Robert Grybos
Renata Tokarz-Sobieraj
Original Research Open access 26 May 2012 Pages: 1417 - 1424
Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates
Leonid Shirkov
Tatiana Korona
Robert Moszynski
Original Research 13 June 2012 Pages: 1425 - 1439
Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s-triazoles or thiadiazoles?
Agata Siwek
Paweł Stączek
Stefan Jankowski
Original Research 04 June 2012 Pages: 1441 - 1448
Generalized charge sensitivity analysis
Anna Stachowicz
Jacek Korchowiec
Original Research Open access 19 June 2012 Pages: 1449 - 1458
Density functional study of benzene adsorption on the α-Mo₂C(0001) surface
Baojing Zhou
Xingchen Liu
Dennis R. Salahub
Original Research 04 June 2012 Pages: 1459 - 1466
Raman DFT study of dimethylnaphthalenes: isomer identification and prediction of biodegradation rate coefficients
Andrea Alparone
Vito Librando
Original Research 02 February 2012 Pages: 1467 - 1474
Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical
L. Sandhiya
P. Kolandaivel
K. Senthilkumar
Original Research 05 February 2012 Pages: 1475 - 1488
The construction of versatile azido-bridged Schiff base Copper(II) complexes with xanthine oxidase inhibitory activity
Mei Zhang
Dong-Mei Xian
Zhong-Lu You
Original Research 11 February 2012 Pages: 1489 - 1496
A new insight on hydrogen bond donor property of bridged B–H–B protons in the interaction of diborane with some hydrogen bond acceptor molecules
Abedien Zabardasti
Mohammad Joshaghani
Maryam Salehnassaj
Original Research 12 February 2012 Pages: 1497 - 1502
Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage
F. Naderi
M. R. Momeni
F. A. Shakib
Original Research 14 February 2012 Pages: 1503 - 1508
Synthesis, structures, anticancer activities and DNA-binding properties of new dicopper(II) complexes bridged by N-benzoato-N′-(2-amino-2-methylethyl)oxamide
Xiao Wang
Yan-Tuan Li
Cui-Wei Yan
Original Research 14 February 2012 Pages: 1509 - 1522
Synthesis, structure, and photophysical property of series of Ln(III) coordination polymers with different carboxylato ligands (Ln = Sm, Eu)
Jing Jin
Xiuyan Wang
Shuyun Niu
Original Research 15 February 2012 Pages: 1523 - 1531
A DFT study on the thermal decomposition of 2-chloroethylsilane
Yiling Bei
Qingyang Liu
Shengyu Feng
Original Research 16 February 2012 Pages: 1533 - 1538
Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems
Francisco C. A. Lima
Rommel B. Viana
Albérico B. F. da Silva
Original Research 17 February 2012 Pages: 1539 - 1545
Prototropic tautomerism and microsolvation in antitumor drug imexon: a DFT study
Djaffar Kheffache
Hind Guemmour
Ourida Ouamerali
Original Research 18 February 2012 Pages: 1547 - 1557
X-ray crystal structure of new monohydrate of 2-thioxoimidazolidin-4-one derivative and structural comparison with its analogs; visualizing intermolecular interactions with Hirshfeld surface analysis
Irena Wawrzycka-Gorczyca
Agata Siwek
Original Research Open access 18 February 2012 Pages: 1559 - 1566
Interaction of small molecules (NO, H₂, N₂, and CH₄) with BN nanocluster surface
Javad Beheshtian
Ali Ahmadi Peyghan
Mohammad Kamfiroozi
Original Research 18 February 2012 Pages: 1567 - 1572
Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone
Tomas Pena Ruiz
Aleksandra Drzewiecka
Jerzy Kossakowski
Original Research Open access 24 February 2012 Pages: 1573 - 1584
Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes
Irina V. Omelchenko
Oleg V. Shishkin
Jerzy Leszczynski
Original Research 24 February 2012 Pages: 1585 - 1597
Computational study on the multi-channel mechanism of disulfur and ozone reaction
Moein Goodarzi
Morteza Vahedpour
Original Research 24 February 2012 Pages: 1599 - 1607
Investigation of the formation of acid rain based on the sulfur tetroxide (SO₄ (C_2v)) and OH radical reaction
Moein Goodarzi
Morteza Vahedpour
Mohammad Solimannejad
Original Research 24 February 2012 Pages: 1609 - 1615
Derivatives of benzo[b]furan. Part II. Structural studies of derivatives of 2- and 3-benzo[b]furancarboxylic acids
Aleksandra Drzewiecka
Anna E. Koziol
Tadeusz Lis
Original Research Open access 24 February 2012 Pages: 1617 - 1629
Comparative theoretical studies of high pressure effect on polymorph I of 2,2′,4,4′,6,6′-hexanitroazobenzene crystal
Yan Liu
Hongchen Du
Lianjun Wang
Original Research 25 February 2012 Pages: 1631 - 1642
Alkali metal halogenides coordination compounds with hexamethylenetetramine
Rafal Kruszynski
Tomasz Sieranski
Ewelina Czubacka
Original Research Open access 26 February 2012 Pages: 1643 - 1656
Leslie W. Tari (ed.): Structure-based drug discovery. Volume 841 in methods in molecular biology
Julianna Kardos
Book Review Open access 28 June 2012 Pages: 1657 - 1658
E. Thomas Strom and Seth C. Rasmussen, Eds, 100+ Years of Plastics. Leo Baekeland and Beyond. ACS Symposium Series Volume 1080
István Hargittai
Book Review 16 September 2012 Pages: 1659 - 1661

Volume 23, Issue 5

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