| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster
|
Solimannejad, Mohammad
|
|
|
31 |
5 |
p. 1757-1763
|
artikel
|
| 2 |
A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions
|
Morales-Bayuelo, Alejandro
|
|
|
31 |
5 |
p. 1745-1756
|
artikel
|
| 3 |
A DFT study of reactions of Ru(III) anticancer drug KP1019 with 8-oxoguanine and 8-oxoadenine
|
Shah, Pramod Kumar
|
|
|
31 |
5 |
p. 2087-2092
|
artikel
|
| 4 |
Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study
|
Jogender,
|
|
|
31 |
5 |
p. 1983-1997
|
artikel
|
| 5 |
A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study
|
Eslami, Mahboobeh
|
|
|
31 |
5 |
p. 2051-2062
|
artikel
|
| 6 |
Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers
|
Toropov, Andrey A.
|
|
|
31 |
5 |
p. 1739-1743
|
artikel
|
| 7 |
A structural chemistry practitioner: a fox rather than a hedgehog. Reversibility of Friedel–Crafts acyl rearrangements
|
Agranat, Israel
|
|
|
31 |
5 |
p. 1635-1659
|
artikel
|
| 8 |
Atmospheric chemistry of CHBr2O2: a theoretical study on mechanisms and kinetics of the CHBr2O2 + ClO reaction
|
Zhang, Yunju
|
|
|
31 |
5 |
p. 1897-1908
|
artikel
|
| 9 |
Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell
|
Picaud, Fabien
|
|
|
31 |
5 |
p. 1935-1943
|
artikel
|
| 10 |
Bis-l-Cysteinium sulfate and l-cysteinium methanesulfonate
|
Ghazaryan, V. V.
|
|
|
31 |
5 |
p. 1919-1925
|
artikel
|
| 11 |
Chemometric modeling of PET imaging agents for diagnosis of Parkinson’s disease: a QSAR approach
|
De, Priyanka
|
|
|
31 |
5 |
p. 1969-1981
|
artikel
|
| 12 |
Computational study of homogenous gold-catalyzed oxime–oxime rearrangement: Balci–Güven rearrangement
|
Basceken, Sinan
|
|
|
31 |
5 |
p. 1765-1776
|
artikel
|
| 13 |
Crystal structure of novel R3Fe(Co, Ni)0.5SnS7 (R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Ho) compounds
|
Melnychuk, Khrystyna
|
|
|
31 |
5 |
p. 1945-1957
|
artikel
|
| 14 |
Detection of bendamustine anti-cancer drug via AlN and Si-doped C nanocone and nanosheet sensors by DFT
|
Ayoubi-Chianeh, Mojgan
|
|
|
31 |
5 |
p. 2041-2050
|
artikel
|
| 15 |
DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene
|
Dastani, Najme
|
|
|
31 |
5 |
p. 1691-1705
|
artikel
|
| 16 |
3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors
|
Varpe, Bhushan D.
|
|
|
31 |
5 |
p. 1675-1690
|
artikel
|
| 17 |
Endocrine disruption: molecular interactions of chlorpyrifos and its degradation products with estrogen receptor
|
Hazarika, Jnyandeep
|
|
|
31 |
5 |
p. 2011-2021
|
artikel
|
| 18 |
Experimental distribution of electron density in crystals of Ph3Sb(O2CCH=CH–CH=CH–CH3)2 complex: the selection of a reference point for the source function in the absence of a bond critical point between atoms
|
Fukin, Georgy K.
|
|
|
31 |
5 |
p. 1841-1849
|
artikel
|
| 19 |
First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO2)2 clusters
|
Zhao, Zhen
|
|
|
31 |
5 |
p. 1861-1867
|
artikel
|
| 20 |
In celebration of 30 years of Structural Chemistry: a “delocalized” special issue
|
Hargittai, Istvan
|
|
|
31 |
5 |
p. 1633
|
artikel
|
| 21 |
Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study
|
Rasool, Nouman
|
|
|
31 |
5 |
p. 1777-1783
|
artikel
|
| 22 |
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme
|
Sepay, Nayim
|
|
|
31 |
5 |
p. 1831-1840
|
artikel
|
| 23 |
Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook
|
Nagarajan, V.
|
|
|
31 |
5 |
p. 1851-1860
|
artikel
|
| 24 |
Molecular docking, linear and nonlinear QSAR studies on factor Xa inhibitors
|
Ramandi, Monireh
|
|
|
31 |
5 |
p. 2023-2040
|
artikel
|
| 25 |
Molecular dynamics simulation involved in expounding the activation of adrenoceptors by sympathetic nervous system signaling
|
Suresh, Rahul
|
|
|
31 |
5 |
p. 1869-1885
|
artikel
|
| 26 |
On the metal ion selectivity of PNP-lariat ether—an insight from density functional theory calculations
|
Despotović, Ines
|
|
|
31 |
5 |
p. 1801-1819
|
artikel
|
| 27 |
Opening crystallography
|
Senechal, Marjorie
|
|
|
31 |
5 |
p. 1661-1674
|
artikel
|
| 28 |
Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study
|
Huang, Yanling
|
|
|
31 |
5 |
p. 1999-2009
|
artikel
|
| 29 |
Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines
|
Zborowski, Krzysztof K.
|
|
|
31 |
5 |
p. 1717-1728
|
artikel
|
| 30 |
π-Stacking effects on acid capacity of p-aminobenzoic acid
|
Khalilinia, Ebrahim
|
|
|
31 |
5 |
p. 1707-1716
|
artikel
|
| 31 |
Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study
|
Semenov, Valentin A.
|
|
|
31 |
5 |
p. 1927-1933
|
artikel
|
| 32 |
Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity
|
Almeida, Carolane M.
|
|
|
31 |
5 |
p. 2093-2103
|
artikel
|
| 33 |
Structural transformation of energetic cyclo-pentazolate salt under the pressure
|
Li, Yunqiu
|
|
|
31 |
5 |
p. 1887-1896
|
artikel
|
| 34 |
Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I+−S bridged complex
|
Bol’shakov, O. I.
|
|
|
31 |
5 |
p. 1729-1737
|
artikel
|
| 35 |
Synthesis and structural studies of novel aminopolychloroethylated chelate acetylacetonate complexes of aluminum (III) and chromium (III)
|
Khutsishvili, Spartak S.
|
|
|
31 |
5 |
p. 1793-1800
|
artikel
|
| 36 |
Synthesis, characterization, and hypoglycemic efficacy of nitro and amino acridines and 4-phenylquinoline on starch hydrolyzing compounds: an in silico and in vitro study
|
Narayanaswamy, Lohitha
|
|
|
31 |
5 |
p. 2063-2074
|
artikel
|
| 37 |
The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl3
|
Trujillo, Cristina
|
|
|
31 |
5 |
p. 1909-1918
|
artikel
|
| 38 |
Theoretical calculation on the substituent effect of strontium para-tetraphenyl porphyrins
|
Du, Junping
|
|
|
31 |
5 |
p. 1785-1792
|
artikel
|
| 39 |
Theoretical study of hydrogen bonds and electronic properties in hexagonal arrangements composed of self-assembled DNA analogues
|
Bagheri, Sotoodeh
|
|
|
31 |
5 |
p. 2075-2085
|
artikel
|
| 40 |
The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C60: a computational insight
|
Karimi, Javad
|
|
|
31 |
5 |
p. 1821-1829
|
artikel
|
| 41 |
The study of thiazole adsorption upon BC2N nanotube: DFT/TD-DFT investigation
|
Abdolahi, Nafiseh
|
|
|
31 |
5 |
p. 1959-1967
|
artikel
|
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