| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Anomeric effect in pyranose-ring derivatives containing carbon, silicon, and germanium as anomeric centers: an ab initio systematic study
|
Ortega, P. G. Rodríguez
|
|
2019
|
30 |
6 |
p. 2245-2255
|
artikel
|
| 2 |
Application of multilayered strategy for variable selection in QSAR modeling of PET and SPECT imaging agents as diagnostic agents for Alzheimer’s disease
|
De, Priyanka
|
|
2019
|
30 |
6 |
p. 2429-2445
|
artikel
|
| 3 |
A surface-stacking structural model for icosahedral quasicrystals
|
Ajlouni, Rima
|
|
2019
|
30 |
6 |
p. 2279-2288
|
artikel
|
| 4 |
Biological activity of some ACAT inhibitors in the light of DFT-based quantum descriptors
|
Roy, Sutapa Mondal
|
|
2019
|
30 |
6 |
p. 2379-2387
|
artikel
|
| 5 |
Coordination and ligands’ effects in trinuclear [Pd3(COT)2(L)]2+ (L = H2O, CO, N2, HCN, HNC, NH3, PH3, PCl3, PF3, CS, CH2) sandwich complexes of cyclooctatetraene: theoretical investigation
|
Benmachiche, Akila
|
|
2019
|
30 |
6 |
p. 2339-2346
|
artikel
|
| 6 |
Crystal structures and biological activity of homologated (N)-n-alkylammonium salts of 2-bromo-3-oxido-1,4-naphthoquinone
|
Choudhari, Dinkar
|
|
2019
|
30 |
6 |
p. 2257-2270
|
artikel
|
| 7 |
Cytotoxicity of doxorubicin conjugated with C60 fullerene. Structural and in vitro studies
|
Butowska, Kamila
|
|
2019
|
30 |
6 |
p. 2327-2338
|
artikel
|
| 8 |
Diarylthiazole and diarylimidazole selective COX-1 inhibitor analysis through pharmacophore modeling, virtual screening, and DFT-based approaches
|
Crisan, Luminita
|
|
2019
|
30 |
6 |
p. 2311-2326
|
artikel
|
| 9 |
Dinitromethyl, fluorodinitromethyl derivatives of RDX and HMX as high energy density materials: a computational study
|
Lin, He
|
|
2019
|
30 |
6 |
p. 2401-2408
|
artikel
|
| 10 |
3D-QSAR (CoMFA, CoMSIA, HQSAR and topomer CoMFA), MD simulations and molecular docking studies on purinylpyridine derivatives as B-Raf inhibitors for the treatment of melanoma cancer
|
Chavda, Jaydeepsinh
|
|
2019
|
30 |
6 |
p. 2093-2107
|
artikel
|
| 11 |
Evaluation method of steric shielding effect around nitroxide radical reaction center based on molecular volume within a virtual ball
|
Naganuma, Jun
|
|
2019
|
30 |
6 |
p. 2085-2092
|
artikel
|
| 12 |
Exploration of H2S capture by alkanolamines
|
Song, Xue
|
|
2019
|
30 |
6 |
p. 2419-2428
|
artikel
|
| 13 |
Exploring chelating features of simple diacid chelates with Hg(II), Cd(II), and Pb(II) ions: theoretical study by density functional theory
|
Abdel Hamid, Amer A. G. Al
|
|
2019
|
30 |
6 |
p. 2389-2399
|
artikel
|
| 14 |
Exploring the transfer of hydrogen atom from kaempferol-based compounds to hydroxyl radical at ground state using PCM-DFT approach
|
Thipyapong, Khajadpai
|
|
2019
|
30 |
6 |
p. 2167-2180
|
artikel
|
| 15 |
From clusters to crystals: scale chemistry of intermetallics
|
Shevchenko, Vladimir Ya.
|
|
2019
|
30 |
6 |
p. 2015-2027
|
artikel
|
| 16 |
Halogen bonds in N-bromosuccinimide and other N-halosuccinimides
|
Bovonsombat, Pakorn
|
|
2019
|
30 |
6 |
p. 2205-2215
|
artikel
|
| 17 |
Molecular docking and receptor-based QASR studies on pyrimidine derivatives as potential phosphodiesterase 10A inhibitors
|
Gholami Rostami, Elham
|
|
2019
|
30 |
6 |
p. 2347-2368
|
artikel
|
| 18 |
Nitrogen monoxide storage and sensing applications of transition metal–doped boron nitride nanotubes: a DFT investigation
|
Phalinyot, Suphawarat
|
|
2019
|
30 |
6 |
p. 2135-2149
|
artikel
|
| 19 |
Nitrogen substitution effect on hydrogen adsorption properties of Ti-decorated benzene
|
Tavhare, Priyanka
|
|
2019
|
30 |
6 |
p. 2151-2158
|
artikel
|
| 20 |
Probing non-covalent interactions of phosphine and arsine derivatives: an energy decomposition analysis using localized molecular orbitals
|
Shiekh, Bilal Ahmad
|
|
2019
|
30 |
6 |
p. 2191-2204
|
artikel
|
| 21 |
Regulating PdC3/PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2)
|
Lv, Jiao
|
|
2019
|
30 |
6 |
p. 2409-2417
|
artikel
|
| 22 |
Relationship between electronic structures and antiplasmodial activities of xanthone derivatives: a 2D-QSAR approach
|
Kpotin, Gaston A.
|
|
2019
|
30 |
6 |
p. 2301-2310
|
artikel
|
| 23 |
Relationship between electronic structures and antiplasmodial activities of xanthone derivatives: a 2D-QSAR approach
|
Kpotin, Gaston A.
|
|
|
30 |
6 |
p. 2301-2310
|
artikel
|
| 24 |
Small atomic clusters: quantum chemical research of isomeric composition and physical properties
|
Sharipov, Alexander S.
|
|
2019
|
30 |
6 |
p. 2057-2084
|
artikel
|
| 25 |
Structural correlation and computational quantum chemical explorations of two 1,2,3-triazolyl-methoxypyridine derivatives as CYP51 antifungal inhibitors
|
Ravikumar, C.
|
|
2019
|
30 |
6 |
p. 2225-2243
|
artikel
|
| 26 |
Structure-based virtual screening to identify inhibitors against Staphylococcus aureus MurD enzyme
|
Azam, Mohammed Afzal
|
|
2019
|
30 |
6 |
p. 2123-2133
|
artikel
|
| 27 |
Structure, stability and reactivity of neutral bimetallic manganese oxide clusters with CO and NO—a DFT study
|
Sampathkumar, Suresh
|
|
2019
|
30 |
6 |
p. 2109-2122
|
artikel
|
| 28 |
Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand
|
Kargar, Hadi
|
|
2019
|
30 |
6 |
p. 2289-2299
|
artikel
|
| 29 |
The conformation of biliverdin in dimethyl sulfoxide: implications for the coordination with copper
|
Dimitrijević, Milena S.
|
|
2019
|
30 |
6 |
p. 2159-2166
|
artikel
|
| 30 |
Theoretical calculations of a porous coordination polymer formed by isonicotinylhydrazine, 1,4-benzenedicarboxylic and Co2+: electronic properties, lithium doping, and H2 adsorption studies
|
De Almeida, Filipe Barra
|
|
2019
|
30 |
6 |
p. 2369-2377
|
artikel
|
| 31 |
Theoretical studies of conformational analysis and intramolecular dynamic phenomena
|
Alkorta, Ibon
|
|
2019
|
30 |
6 |
p. 2029-2055
|
artikel
|
| 32 |
The reaction mechanism study on the decarbonylation of 2-methyl-2-propenal assisted by hydrogen chloride, water, or sulfur acid
|
Du, Benni
|
|
2019
|
30 |
6 |
p. 2271-2277
|
artikel
|
| 33 |
Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond
|
Michalski, Michal
|
|
2019
|
30 |
6 |
p. 2181-2189
|
artikel
|
| 34 |
Vacuum ultraviolet absorbance of alkanes: an experimental and theoretical investigation
|
Mao, James X.
|
|
2019
|
30 |
6 |
p. 2217-2224
|
artikel
|
| 35 |
Water-induced isomerism of salicylaldehyde and 2-acetylpyridine mono- and bis-(thiocarbohydrazones) improves the antioxidant activity: spectroscopic and DFT study
|
Assaleh, Mohamed H.
|
|
2019
|
30 |
6 |
p. 2447-2457
|
artikel
|
Tijdschrift beschrijving