| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets
|
Tabtimsai, Chanukorn
|
|
2017
|
29 |
1 |
p. 147-157
|
artikel
|
| 2 |
Aluminum doping makes boron nitride nanotubes (BNNTs) an attractive adsorbent of hydrazine (N2H4)
|
Muniyandi, Saraswathi
|
|
2017
|
29 |
1 |
p. 375-382
|
artikel
|
| 3 |
A theoretical investigation on the regioselectivity of the [3+2] cycloaddition of nitrile oxide and N-vinylpyrrole
|
Modanlou, Fariba
|
|
2017
|
29 |
1 |
p. 9-14
|
artikel
|
| 4 |
A theoretical study on La-activated bicyclo-oligomerization of acetylene to form naphthalene in gas phase using density functional theory (DFT)
|
Zhang, Yu-wei
|
|
2017
|
29 |
1 |
p. 171-178
|
artikel
|
| 5 |
Carbon-doped boron-nitride fullerenes as efficient metal-free catalysts for oxidation of SO2: a DFT study
|
Esrafili, Mehdi D.
|
|
2017
|
29 |
1 |
p. 275-283
|
artikel
|
| 6 |
Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective
|
Ćmikiewicz, Agnieszka
|
|
2017
|
29 |
1 |
p. 243-255
|
artikel
|
| 7 |
Comparison of hydrogen- and halogen-bonding interactions in the complexes of the substituted carbonyl compounds with hypohalous acids and monohaloamines
|
Kaur, Damanjit
|
|
2017
|
29 |
1 |
p. 207-215
|
artikel
|
| 8 |
Computational study on the molecular conformations of phenolic compounds
|
Cesari, Laëtitia
|
|
2017
|
29 |
1 |
p. 179-194
|
artikel
|
| 9 |
Correlating cluster size and NLO response of complexes aggregated with bifurcated metal bonds: a DFT study
|
Solimannejad, Mohammad
|
|
2017
|
29 |
1 |
p. 119-127
|
artikel
|
| 10 |
DFT study of small aluminum and boron hydrides: isomeric composition and physical properties
|
Loukhovitski, Boris I.
|
|
2017
|
29 |
1 |
p. 49-68
|
artikel
|
| 11 |
Electronic and transport properties of silicene-based ammonia nanosensors: an ab initio study
|
Walia, Gurleen Kaur
|
|
2017
|
29 |
1 |
p. 257-265
|
artikel
|
| 12 |
Electronic properties and aromaticity of substituted diphenylfulvenes in the ground (S0) and excited (T1) states
|
Sadlej-Sosnowska, Nina
|
|
2017
|
29 |
1 |
p. 23-31
|
artikel
|
| 13 |
Exploring in house glutamate inhibitors of matrix metalloproteinase-2 through validated robust chemico-biological quantitative approaches
|
Adhikari, Nilanjan
|
|
2017
|
29 |
1 |
p. 285-297
|
artikel
|
| 14 |
Hydrogen bonded complexes of oxazole family: electronic structure, stability, and reactivity aspects
|
Chopra, Neha
|
|
2017
|
29 |
1 |
p. 341-357
|
artikel
|
| 15 |
Hydrolysis of a neonicotinoid: a theoretical study on the reaction mechanism of dinotefuran
|
Chen, Rong
|
|
2017
|
29 |
1 |
p. 315-325
|
artikel
|
| 16 |
Index of Ideality of Correlation: new possibilities to validate QSAR: a case study
|
Toropov, Andrey A.
|
|
2017
|
29 |
1 |
p. 33-38
|
artikel
|
| 17 |
Influence of intrinsic and extrinsic factors on the antiradical activity of Gallic acid: a theoretical study
|
Badhani, Bharti
|
|
2017
|
29 |
1 |
p. 359-373
|
artikel
|
| 18 |
Mutual effects of the cation-π, anion-π and intramolecular hydrogen bond in the various complexes of 1,3,5-triamino-2,4,6-trinitrobenzene with some cations (Li+, Na+, K+, Mg2+, Ca2+) and anions (F˗, Cl˗, Br˗)
|
Nowroozi, Alireza
|
|
2017
|
29 |
1 |
p. 129-137
|
artikel
|
| 19 |
New coordination modes of iminodiacetamide type ligands in palladium(II) complexes: crystallographic and DFT studies
|
Smrečki, Neven
|
|
2017
|
29 |
1 |
p. 195-206
|
artikel
|
| 20 |
Paradigms and paradoxes. Tetrahedral units: dodecahedral super-structures
|
Ortiz, Yenni P.
|
|
2017
|
29 |
1 |
p. 89-96
|
artikel
|
| 21 |
Phenylpyran-fused coumarin novel derivatives: combined photophysical and theoretical study on structural modification for PET-inhibited ICT emission
|
Jadhav, Amol G.
|
|
2017
|
29 |
1 |
p. 217-230
|
artikel
|
| 22 |
Probing the geometries and electronic properties of charged Zr2Sinq (n = 1–12, q = ±1) clusters
|
Ye, Tie
|
|
2017
|
29 |
1 |
p. 139-146
|
artikel
|
| 23 |
Quantum chemical properties investigation and molecular docking analysis with DNA topoisomerase II of β-carboline indole alkaloids from Simaba guianensis: a combined experimental and theoretical DFT study
|
Costa, Renyer A.
|
|
2017
|
29 |
1 |
p. 299-314
|
artikel
|
| 24 |
Regioselective Friedel–Crafts deacylations of polycyclic aromatic ketones in the pyrene series
|
Hidmi, Taghreed
|
|
2017
|
29 |
1 |
p. 97-111
|
artikel
|
| 25 |
Screening benzylpentazoles for replacing PhN5 as cyclo-N5− precursor by theoretical calculation
|
Zhang, Xueli
|
|
2017
|
29 |
1 |
p. 267-274
|
artikel
|
| 26 |
Stabilization of boron clusters with classical fullerene structures by combined doping effect: a quantum chemical study
|
Gribanova, Tatyana N.
|
|
2017
|
29 |
1 |
p. 327-340
|
artikel
|
| 27 |
Structural characterization of a sodium perchlorate−acridino-18-crown-6 ether complex
|
Németh, Tamás
|
|
2017
|
29 |
1 |
p. 113-118
|
artikel
|
| 28 |
Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations
|
Thompho, Somphob
|
|
2017
|
29 |
1 |
p. 39-47
|
artikel
|
| 29 |
The hydrogen-bonded complexes of the 5-fluorouracil with the DNA purine bases: a comprehensive quantum chemical study
|
Nakhaei, Ebrahim
|
|
2017
|
29 |
1 |
p. 69-80
|
artikel
|
| 30 |
Theoretical investigation on reaction pathways for ethylene epoxidation on Ti-decorated graphene
|
Sirijaraensre, J.
|
|
2017
|
29 |
1 |
p. 159-170
|
artikel
|
| 31 |
Theoretical studies on the thermodynamics and kinetics of one-pot synthesis of aromatic PCP and PNP pincer ligands
|
Mohammadnezhad, Gholamhossein
|
|
2017
|
29 |
1 |
p. 81-88
|
artikel
|
| 32 |
Theoretical study on coordination of methanol clusters to 3-methyl-4-pyrimidone
|
Muzomwe, Mayaliwa
|
|
2017
|
29 |
1 |
p. 1-8
|
artikel
|
| 33 |
The structure of 2,4,6-tris(1H–pyrazol-1-yl)-1,3,5-triazine in the solid state: on polymorphs, pseudopolymorphs and co-crystals
|
Alkorta, Ibon
|
|
2017
|
29 |
1 |
p. 15-21
|
artikel
|
| 34 |
Toxic CO detection by Li-encapsulated fullerene-like BeO
|
Beheshtian, Javad
|
|
2017
|
29 |
1 |
p. 231-241
|
artikel
|
Tijdschrift beschrijving