| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analysis on the charge transfer and intermolecular interaction of the synthesized biological molecule bis(benzimidazolium) maleate: a comprehensive DFT approach
|
Vincy, C. Dabora
|
|
|
36 |
4 |
p. 1211-1227
|
artikel
|
| 2 |
Baruch S. Blumberg’s centennial—a Nobel laureate cutting through scientific disciplines
|
Hargittai, Istvan
|
|
|
36 |
4 |
p. 1527-1530
|
artikel
|
| 3 |
Comparison of cavitand and B4C5N3 nanosheets for MMF delivery and detection
|
Ghalibafi, Ali
|
|
|
36 |
4 |
p. 1501-1512
|
artikel
|
| 4 |
Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study
|
Baez-Castro, Alberto
|
|
|
36 |
4 |
p. 1229-1240
|
artikel
|
| 5 |
Computational investigation on [2π + 4π] cycloaddition mechanisms of buta-1,3-diene derivatives with sulfur dioxide: DFT and in silico study
|
Mellaoui, Moulay Driss
|
|
|
36 |
4 |
p. 1425-1443
|
artikel
|
| 6 |
Computational studies on transition metal and nitrogen atoms co-doped fullerene as an efficient electrocatalyst for nitrate reduction to ammonia
|
Shafiq, Faiza
|
|
|
36 |
4 |
p. 1163-1171
|
artikel
|
| 7 |
Computational study on the mechanisms and kinetics of the CH2XO2 + I (X = F、Cl、Br and I) reactions in the atmosphere
|
Gao, Jikang
|
|
|
36 |
4 |
p. 1281-1294
|
artikel
|
| 8 |
Conformational analysis of soticlestat, an inhibitor of CYP46A1 (CH24H), and its derivatives by variable-temperature nmr and computational methods
|
Huang, Wenqian
|
|
|
36 |
4 |
p. 1305-1329
|
artikel
|
| 9 |
Density functional theory calculations on the electronic and optical properties of 2,7,12,17-tetrakis(pinacolatoboryl) porphyrin and its derivatives
|
Yang, Shu-qi
|
|
|
36 |
4 |
p. 1257-1268
|
artikel
|
| 10 |
DFT study of Pt-rGO as a potential catalyst for glycerol hydrodeoxygenation into propanediols
|
Chandra, Patrik
|
|
|
36 |
4 |
p. 1369-1379
|
artikel
|
| 11 |
Electronic structures and EDA-NOCV and absorption spectra analysis of Schiff base and pyridine derivatives mixed ligands in transition metal complexes
|
Boukehil, Ghouzala
|
|
|
36 |
4 |
p. 1381-1395
|
artikel
|
| 12 |
Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data
|
Soldatkin, Yuri V.
|
|
|
36 |
4 |
p. 1409-1417
|
artikel
|
| 13 |
Intermolecular interactions between bovine serum albumin and nanosized methyl pheophorbide systems based on amphiphilic N-vinylpyrrolidone copolymers: experimental studies and quantum-chemical modeling
|
Emelyanova, Nina S.
|
|
|
36 |
4 |
p. 1457-1474
|
artikel
|
| 14 |
In the shadow’s shadow: Ivan V. Stankevich and C60
|
Hargittai, Istvan
|
|
|
36 |
4 |
p. 1531-1533
|
artikel
|
| 15 |
Molecular adsorption studies of dimethylamine and trimethylamine on beta antimonide phosphorus nanotube—a first-principles perspective
|
Vijay Balaji, M.
|
|
|
36 |
4 |
p. 1201-1210
|
artikel
|
| 16 |
On relative importance of C–H‧‧‧O, C–H‧‧‧π, π‧‧‧π and S‧‧‧π interactions in the crystal of 3-(phenylsulfinyl)-2H-chromen-2-one
|
Joarddar, Provash
|
|
|
36 |
4 |
p. 1445-1455
|
artikel
|
| 17 |
Order vs. disorder in puninite morphotropic series: synthesis and crystal structures of Cs4Cu7+xO3+x(SO4)6 with x = 0 and x = 0.2
|
Borisov, Artem S.
|
|
|
36 |
4 |
p. 1475-1484
|
artikel
|
| 18 |
Quantum chemical study of the structure and structural transformations of hydrated forms of tin dioxide
|
Filonenko, O. V.
|
|
|
36 |
4 |
p. 1295-1304
|
artikel
|
| 19 |
Reactivity, mechanism, and origin of selectivity of the [3 + 2] cycloaddition between cyclic 3,4-dihydroisoquinoline-N-oxide and N-vinylpyrrole: a computational MEDT investigation
|
Ghammit, Fehd
|
|
|
36 |
4 |
p. 1485-1499
|
artikel
|
| 20 |
Re3(C6O6)2 monolayer: a promising metal–organic framework-based electro-catalyst for N2 reduction reaction
|
Li, Honglan
|
|
|
36 |
4 |
p. 1331-1338
|
artikel
|
| 21 |
Self-assembled supramolecular frameworks via intermolecular interactions in acridine and dihydroxybenzene cocrystals: a study of structure‒property relationship
|
Rajamoni, Jagan
|
|
|
36 |
4 |
p. 1139-1161
|
artikel
|
| 22 |
Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group
|
Jha, Anjali
|
|
|
36 |
4 |
p. 1355-1368
|
artikel
|
| 23 |
Structural chemistry of tetrachloride complexes of uranyl (review)
|
Davidovich, Ruven L.
|
|
|
36 |
4 |
p. 1513-1525
|
artikel
|
| 24 |
Superprismane carbon network as a sensing element for naphthylamine and toluidine molecules based on first-principles perspectives
|
Jyothi, M. S.
|
|
|
36 |
4 |
p. 1397-1408
|
artikel
|
| 25 |
The Crystal and Molecular Structure of N-methylephedrinium 4-nitrobenzoate (I, II). Racemic Mimics Part 5
|
Bernal, Ivan
|
|
|
36 |
4 |
p. 1419-1423
|
artikel
|
| 26 |
The mechanism of the phosphine-catalyzed oxa-Michael reaction: a DFT investigation
|
Suthar, Priyanka
|
|
|
36 |
4 |
p. 1187-1199
|
artikel
|
| 27 |
Theoretical investigation of structural and electronic properties and water splitting electrocatalytic performance of TM-decorated (TM = Mn, Fe, Co, and Ni) biphenylene monolayers
|
Jalili, Seifollah
|
|
|
36 |
4 |
p. 1173-1185
|
artikel
|
| 28 |
Theoretical studies on the effects of solvents on the mechanisms of configuration transformation of ε-CL-20
|
Ji, Jincheng
|
|
|
36 |
4 |
p. 1269-1279
|
artikel
|
| 29 |
The structure-photovoltaic property relationship of arylamine-modified ruthenium polypyridyl sensitizers in dye-sensitized solar cell: probed by DFT and TD-DFT
|
Lu, Teng-Fei
|
|
|
36 |
4 |
p. 1241-1255
|
artikel
|
| 30 |
Zwitterionic energetic materials containing an oxatriazole explosophore: an exploration of structure and performance
|
Ma, Congming
|
|
|
36 |
4 |
p. 1339-1353
|
artikel
|
Tijdschrift beschrijving