| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of ternary radical–molecule complexes between HCN(HNC) and HO(HS) species
|
Solimannejad, Mohammad
|
|
2012
|
24 |
5 |
p. 1493-1498
|
artikel
|
| 2 |
Aromatic interaction profile to understand the molecular basis of raltegravir resistance
|
Balaraju, Tuniki
|
|
2012
|
24 |
5 |
p. 1499-1512
|
artikel
|
| 3 |
A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set
|
Dakkouri, Marwan
|
|
2013
|
24 |
5 |
p. 1627-1653
|
artikel
|
| 4 |
A theoretical investigation of the structure of 2-nitropyridine-N-oxide and the dependency of the NO2 torsional motion on the applied wavefunction and basis set
|
Dakkouri, Marwan
|
|
|
24 |
5 |
p. 1627-1653
|
artikel
|
| 5 |
A theoretical study on the structure and hygroscopicity of ammonium dinitramide
|
Wang, F.
|
|
2012
|
24 |
5 |
p. 1537-1543
|
artikel
|
| 6 |
Atmospheric ozonolysis study of methyl acrylate and methyl 3-methyl acrylate
|
Sun, Yanhui
|
|
2012
|
24 |
5 |
p. 1451-1460
|
artikel
|
| 7 |
Comparative study on the stabilities and properties of heterodimers containing the intermolecular interactions of CF2Cl2 with the isoelectronic and isostructure species of N2O and CO2
|
Seif, Abdolvahab
|
|
2013
|
24 |
5 |
p. 1737-1745
|
artikel
|
| 8 |
Comparative theoretical studies on energetic substituted 1,2,4-triazole molecules and their corresponding ionic salts containing 1,2,4-triazole-based cations or anions
|
Shao, Yuling
|
|
2012
|
24 |
5 |
p. 1429-1442
|
artikel
|
| 9 |
Computational study on the crystal structure, thermodynamic properties, detonation performance and pyrolysis mechanism of a novel high density cage compound 10-(5-nitrimino-1,2,3,4-tetrazol-1-yl)methyl-2,4,6,8,12-pentanitrohexaazaisowurtzitane
|
Lin, He
|
|
2013
|
24 |
5 |
p. 1655-1663
|
artikel
|
| 10 |
Conformational space of tetrakis(2-naphthalenyl)ethene: a naphthologous AIE luminogen
|
Pogodin, Sergey
|
|
2013
|
24 |
5 |
p. 1747-1757
|
artikel
|
| 11 |
Congratulations to K. VijayRaghavan, Editorial Board Member of Structural Chemistry
|
Hargittai, Istvan
|
|
2013
|
24 |
5 |
p. 1395
|
artikel
|
| 12 |
Conventional strain energies of 1,2-dihydroazete, 2,3-dihydroazete, 1,2-dihydrophosphete, and 2,3-dihydrophosphete
|
Smith, Shelley A.
|
|
2013
|
24 |
5 |
p. 1681-1691
|
artikel
|
| 13 |
Coordination number effect of nitrogen atom on the structures and NLO responses: alkaline earth-based alkalides
|
Wang, Yin-Feng
|
|
2013
|
24 |
5 |
p. 1545-1553
|
artikel
|
| 14 |
Density functional theory study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2Ge=Ge: and ethene
|
Bao, Weijie
|
|
2013
|
24 |
5 |
p. 1615-1619
|
artikel
|
| 15 |
DFT study on hydrogen-bonding adsorption mechanism of rutin onto macroporous adsorption resins functionalized with amino, hydroxyl, and carboxyl groups
|
Ye, He-lin
|
|
2012
|
24 |
5 |
p. 1443-1449
|
artikel
|
| 16 |
Effect of conformational parameters on physical properties of polymers containing pendant phenoxyphthalonitrile substituents
|
Carja, Ionela-Daniela
|
|
2013
|
24 |
5 |
p. 1693-1703
|
artikel
|
| 17 |
Eric Scerri: A Tale of 7 Elements
|
Hargittai, Istvan
|
|
2013
|
24 |
5 |
p. 1781-1783
|
artikel
|
| 18 |
Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect
|
Beheshtian, Javad
|
|
2013
|
24 |
5 |
p. 1565-1570
|
artikel
|
| 19 |
Influence of oxygen/sulfur-termination on electronic structure and surface electrostatic potential of (6,0) carbon nanotube: a DFT study
|
Esrafili, Mehdi D.
|
|
2013
|
24 |
5 |
p. 1571-1578
|
artikel
|
| 20 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 4–6) and the discipline
|
Ponikvar-Svet, Maja
|
|
2013
|
24 |
5 |
p. 1759-1779
|
artikel
|
| 21 |
Los Alamos and “Los Arzamas”
|
Hargittai, Istvan
|
|
2013
|
24 |
5 |
p. 1397-1400
|
artikel
|
| 22 |
Modified particle swarm optimization method for variable selection in QSAR/QSPR studies
|
Khajeh, Aboozar
|
|
2012
|
24 |
5 |
p. 1401-1409
|
artikel
|
| 23 |
Molecular design of trinitromethyl-substituted nitrogen-rich heterocycle derivatives with good oxygen balance as high-energy density compounds
|
Wu, Qiong
|
|
2013
|
24 |
5 |
p. 1725-1736
|
artikel
|
| 24 |
Organic hydrogen-bonded assembly of asymmetric phenol amide molecules
|
Li, Lin
|
|
2012
|
24 |
5 |
p. 1419-1428
|
artikel
|
| 25 |
QSAR analysis of poliovirus inhibition by dual combinations of antivirals
|
Muratov, E. N.
|
|
2013
|
24 |
5 |
p. 1665-1679
|
artikel
|
| 26 |
QSAR analysis of poliovirus inhibition by dual combinations of antivirals
|
Muratov, E. N.
|
|
|
24 |
5 |
p. 1665-1679
|
artikel
|
| 27 |
Quantitative analysis of intermolecular forces for hydrogen bond driven self-assembly of resorcinol and bis(pyridine) substituted ethylene cocrystals, before and after [2 + 2] dimerization
|
Zamani, Mehdi
|
|
2013
|
24 |
5 |
p. 1597-1605
|
artikel
|
| 28 |
Revealing substituent effects on the concerted interaction of pnicogen, chalcogen, and halogen bonds in substituted s-triazine ring
|
Solimannejad, Mohammad
|
|
2013
|
24 |
5 |
p. 1705-1711
|
artikel
|
| 29 |
Si-decorated graphene: a superior media for lithium-ions storage
|
Sharifi, Narges
|
|
2012
|
24 |
5 |
p. 1473-1483
|
artikel
|
| 30 |
Spin-orbit ab initio investigation of the photodissociation of C2H5Br
|
Li, Wen-Zuo
|
|
2013
|
24 |
5 |
p. 1591-1595
|
artikel
|
| 31 |
Synthesis and NMR elucidation of pentacycloundecane-derived hydroxy acid peptides as potential anti-HIV-1 agents
|
Karpoormath, Rajshekhar
|
|
2012
|
24 |
5 |
p. 1461-1471
|
artikel
|
| 32 |
Synthesis, Raman, X-ray diffraction, and density functional studies of antimony(III) heterotetracycles displaying intramolecular transannular interactions O → Sb
|
Guzmán-Percástegui, Edmundo
|
|
2013
|
24 |
5 |
p. 1555-1564
|
artikel
|
| 33 |
Systematic kinetic study of H2 release from the dimer of lithium amidoborane (LiNH2BH3)2
|
Wang, Kun
|
|
2012
|
24 |
5 |
p. 1527-1536
|
artikel
|
| 34 |
The B–H–B bridging interaction in B-substituted oxazaborolidine–borane complexes: a theoretical study
|
Łączkowski, Krzysztof Z.
|
|
2012
|
24 |
5 |
p. 1485-1492
|
artikel
|
| 35 |
Theoretical investigation of a high density cage compound 1,3,5,7,9,11-hexanitrotetradecahydro-1H-1,3,4,5,7,7b,9,11,12a,12b1,12b2,13-dodecaaza-4,8,12-(epimethanetriyl)cyclohepta[l]cyclopenta[def] phenanthrene
|
Xiaohong, Li
|
|
2012
|
24 |
5 |
p. 1411-1417
|
artikel
|
| 36 |
Theoretical studies on tautomerism of 1H-pyrazole-5-thiol
|
Beni, Alireza Salimi
|
|
2013
|
24 |
5 |
p. 1713-1723
|
artikel
|
| 37 |
Theoretical study of molecular interactions of sulfur ylide with HSX (X = F, Cl, and Br) molecules
|
Zabaradsti, Abedien
|
|
2013
|
24 |
5 |
p. 1607-1614
|
artikel
|
| 38 |
Theoretical study on the gas phase reaction mechanism of acetylene with nitrous oxide
|
Karami, Fereshte
|
|
2012
|
24 |
5 |
p. 1513-1526
|
artikel
|
| 39 |
Theoretical study on the kinetics and branching ratios of the gas phase reactions of 1, 1-Dichlorodimethylether (DCDME) with Cl atom
|
Mishra, Bhupesh Kumar
|
|
2013
|
24 |
5 |
p. 1621-1626
|
artikel
|
| 40 |
Theoretic design of 1,2,3,4-tetrazine-1,3-dioxide-based high-energy density compounds with oxygen balance close to zero
|
Wu, Qiong
|
|
2013
|
24 |
5 |
p. 1579-1590
|
artikel
|
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