| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A DFT study on the thermal decomposition of 2-chloroethylsilane
|
Bei, Yiling
|
|
2012
|
23 |
5 |
p. 1533-1538
|
article
|
| 2 |
Alkali metal halogenides coordination compounds with hexamethylenetetramine
|
Kruszynski, Rafal
|
|
2012
|
23 |
5 |
p. 1643-1656
|
article
|
| 3 |
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
|
Zabardasti, Abedien
|
|
2012
|
23 |
5 |
p. 1497-1502
|
article
|
| 4 |
Bond-order and entropic probes of the chemical bonds
|
Nalewajski, Roman F.
|
|
2012
|
23 |
5 |
p. 1383-1398
|
article
|
| 5 |
Comparative theoretical studies of high pressure effect on polymorph I of 2,2′,4,4′,6,6′-hexanitroazobenzene crystal
|
Liu, Yan
|
|
2012
|
23 |
5 |
p. 1631-1642
|
article
|
| 6 |
Computational study on the multi-channel mechanism of disulfur and ozone reaction
|
Goodarzi, Moein
|
|
2012
|
23 |
5 |
p. 1599-1607
|
article
|
| 7 |
Conformational changes of l-phenylalanine induced by near infrared radiation. ATR-FTIR studies
|
Olsztyńska-Janus, S.
|
|
2012
|
23 |
5 |
p. 1399-1407
|
article
|
| 8 |
Density functional study of benzene adsorption on the α-Mo2C(0001) surface
|
Zhou, Baojing
|
|
2012
|
23 |
5 |
p. 1459-1466
|
article
|
| 9 |
Derivation of the linear relationship between SWCNTs functionalization energies and sidewall curvature
|
Fusaro, Massimo
|
|
2012
|
23 |
5 |
p. 1301-1308
|
article
|
| 10 |
Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone
|
Pena Ruiz, Tomas
|
|
2012
|
23 |
5 |
p. 1573-1584
|
article
|
| 11 |
Derivatives of benzo[b]furan. Part II. Structural studies of derivatives of 2- and 3-benzo[b]furancarboxylic acids
|
Drzewiecka, Aleksandra
|
|
2012
|
23 |
5 |
p. 1617-1629
|
article
|
| 12 |
DFT investigation of molybdenum (oxo)carbide formation from MoO3
|
Rutkowska-Zbik, Dorota
|
|
2012
|
23 |
5 |
p. 1417-1424
|
article
|
| 13 |
Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead to s-triazoles or thiadiazoles?
|
Siwek, Agata
|
|
2012
|
23 |
5 |
p. 1441-1448
|
article
|
| 14 |
Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins
|
Jaworska, Maria
|
|
2012
|
23 |
5 |
p. 1333-1348
|
article
|
| 15 |
E. Thomas Strom and Seth C. Rasmussen, Eds, 100+ Years of Plastics. Leo Baekeland and Beyond. ACS Symposium Series Volume 1080
|
Hargittai, István
|
|
2012
|
23 |
5 |
p. 1659-1661
|
article
|
| 16 |
First-row transition metal atoms adsorption on rutile TiO2(110) surface
|
Helali, Zeineb
|
|
2012
|
23 |
5 |
p. 1309-1321
|
article
|
| 17 |
Generalized charge sensitivity analysis
|
Stachowicz, Anna
|
|
2012
|
23 |
5 |
p. 1449-1458
|
article
|
| 18 |
Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface
|
Beheshtian, Javad
|
|
2012
|
23 |
5 |
p. 1567-1572
|
article
|
| 19 |
Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties
|
Ilnicka, Agnieszka
|
|
2012
|
23 |
5 |
p. 1323-1332
|
article
|
| 20 |
Investigation of the formation of acid rain based on the sulfur tetroxide (SO4 (C2v)) and OH radical reaction
|
Goodarzi, Moein
|
|
2012
|
23 |
5 |
p. 1609-1615
|
article
|
| 21 |
Leslie W. Tari (ed.): Structure-based drug discovery. Volume 841 in methods in molecular biology
|
Kardos, Julianna
|
|
2012
|
23 |
5 |
p. 1657-1658
|
article
|
| 22 |
Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems
|
Lima, Francisco C. A.
|
|
2012
|
23 |
5 |
p. 1539-1545
|
article
|
| 23 |
Molecular modeling of Ca2+-oligo(α-l-guluronate) complexes: toward the understanding of the junction zone structure in calcium alginate gels
|
Plazinski, Wojciech
|
|
2012
|
23 |
5 |
p. 1409-1415
|
article
|
| 24 |
Niobium-chloride octahedral clusters as building units for larger frameworks
|
Kuc, Agnieszka
|
|
2012
|
23 |
5 |
p. 1357-1367
|
article
|
| 25 |
On the asymmetry in molybdenum–oxygen bonding in the MoO3 structure: ETS–NOCV analysis
|
Mitoraj, Mariusz P.
|
|
2012
|
23 |
5 |
p. 1369-1375
|
article
|
| 26 |
On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites
|
Kozyra, P.
|
|
2012
|
23 |
5 |
p. 1349-1356
|
article
|
| 27 |
Potential energy curves via double ionization potential calculations: example of 1,2-diazene molecule
|
Musiał, Monika
|
|
2012
|
23 |
5 |
p. 1377-1382
|
article
|
| 28 |
Preface
|
Brocławik, Ewa
|
|
2012
|
23 |
5 |
p. 1291-1292
|
article
|
| 29 |
Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes
|
Omelchenko, Irina V.
|
|
2012
|
23 |
5 |
p. 1585-1597
|
article
|
| 30 |
Prototropic tautomerism and microsolvation in antitumor drug imexon: a DFT study
|
Kheffache, Djaffar
|
|
2012
|
23 |
5 |
p. 1547-1557
|
article
|
| 31 |
Raman DFT study of dimethylnaphthalenes: isomer identification and prediction of biodegradation rate coefficients
|
Alparone, Andrea
|
|
2012
|
23 |
5 |
p. 1467-1474
|
article
|
| 32 |
Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine
|
Barysz, Maria
|
|
2012
|
23 |
5 |
p. 1293-1299
|
article
|
| 33 |
Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates
|
Shirkov, Leonid
|
|
2012
|
23 |
5 |
p. 1425-1439
|
article
|
| 34 |
Synthesis, structure, and photophysical property of series of Ln(III) coordination polymers with different carboxylato ligands (Ln = Sm, Eu)
|
Jin, Jing
|
|
2012
|
23 |
5 |
p. 1523-1531
|
article
|
| 35 |
Synthesis, structures, anticancer activities and DNA-binding properties of new dicopper(II) complexes bridged by N-benzoato-N′-(2-amino-2-methylethyl)oxamide
|
Wang, Xiao
|
|
2012
|
23 |
5 |
p. 1509-1522
|
article
|
| 36 |
The construction of versatile azido-bridged Schiff base Copper(II) complexes with xanthine oxidase inhibitory activity
|
Zhang, Mei
|
|
2012
|
23 |
5 |
p. 1489-1496
|
article
|
| 37 |
Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical
|
Sandhiya, L.
|
|
2012
|
23 |
5 |
p. 1475-1488
|
article
|
| 38 |
Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage
|
Naderi, F.
|
|
2012
|
23 |
5 |
p. 1503-1508
|
article
|
| 39 |
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
|
Wawrzycka-Gorczyca, Irena
|
|
2012
|
23 |
5 |
p. 1559-1566
|
article
|
Journal description