| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium
|
Hadidi, Saba
|
|
2019
|
30 |
4 |
p. 1315-1321
|
artikel
|
| 2 |
A look at bonds and bonding
|
Politzer, Peter
|
|
2019
|
30 |
4 |
p. 1153-1157
|
artikel
|
| 3 |
Combined computational and experimental study on the inclusion complexes of β-cyclodextrin with selected food phenolic compounds
|
Simsek, Tuba
|
|
2019
|
30 |
4 |
p. 1395-1406
|
artikel
|
| 4 |
Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA–topoisomerase I poisons
|
Issar, Upasana
|
|
2019
|
30 |
4 |
p. 1185-1201
|
artikel
|
| 5 |
Competitive hydrogen-bonding and halogen-bonding interactions in the dimerization of hypobromous acid (HOBr) molecules
|
Wang, Zhongbo
|
|
2019
|
30 |
4 |
p. 1335-1341
|
artikel
|
| 6 |
Conjugated prototropic and ring opening rearrangements in Schiff base derivatives of formyl functionalized 2-oxaindane series spiropyran: synthesis, NMR, IR, UV/Vis, and DFT study
|
Shcherbakov, Igor N.
|
|
2019
|
30 |
4 |
p. 1381-1393
|
artikel
|
| 7 |
Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials
|
Al-Hossainy, A. F.
|
|
2019
|
30 |
4 |
p. 1365-1380
|
artikel
|
| 8 |
DFT study of response mechanism and selectivity of poly(3,4-ethylenedioxythiophene) towards CO2 and SO2 as gas sensor
|
Saha, Joyanta K.
|
|
2019
|
30 |
4 |
p. 1427-1436
|
artikel
|
| 9 |
Discovery of novel chemotypes for competitive AMPA receptor antagonists as potential antiepileptic agents through structure-based virtual screening of natural products library
|
Mehta, Pakhuri
|
|
2019
|
30 |
4 |
p. 1159-1172
|
artikel
|
| 10 |
Ellagitannin derivatives and some conjugated metabolites: aqueous-DMSO proton affinities and acidity constants
|
Shahraki, Asiyeh
|
|
2019
|
30 |
4 |
p. 1343-1351
|
artikel
|
| 11 |
Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge
|
Song, Yao-Dong
|
|
2019
|
30 |
4 |
p. 1211-1219
|
artikel
|
| 12 |
Enhancing effects of π-hole tetrel bonds on the σ-hole interactions in complexes involving F2TO (T = Si, Ge, Sn)
|
Wang, Lijuan
|
|
2019
|
30 |
4 |
p. 1301-1313
|
artikel
|
| 13 |
Formation of stable ionized complexes between coinage metal containing superhalogens and moderately reactive molecules: a DFT approach
|
Sarkar, Subhendu
|
|
2019
|
30 |
4 |
p. 1221-1231
|
artikel
|
| 14 |
Forty years of progress in the study of the hydrogen bond
|
Scheiner, Steve
|
|
2019
|
30 |
4 |
p. 1119-1128
|
artikel
|
| 15 |
Impact of neutral and acidic species on cycloalkenes nucleation
|
Sheng, Xia
|
|
2019
|
30 |
4 |
p. 1415-1426
|
artikel
|
| 16 |
Improving protein secondary structure prediction: the evolutionary optimized classification algorithms
|
Toussi, Cyrus Ahmadi
|
|
2019
|
30 |
4 |
p. 1257-1266
|
artikel
|
| 17 |
In celebration of 30 years of Structural Chemistry: launching a series of prefatory reviews
|
Hargittai, Istvan
|
|
2019
|
30 |
4 |
p. 1117
|
artikel
|
| 18 |
Insights into the key structural features of triazolothienopyrimidines as anti-HIV agents using QSAR, molecular docking, and pharmacophore modeling
|
Ravichandran, V.
|
|
2019
|
30 |
4 |
p. 1471-1484
|
artikel
|
| 19 |
In silico targeting PAD4 for the treatment of rheumatoid arthritis
|
Soni, Mehul N.
|
|
2019
|
30 |
4 |
p. 1323-1334
|
artikel
|
| 20 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 29, 2018, issues 3–4) and the discipline
|
Ponikvar-Svet, Maja
|
|
2019
|
30 |
4 |
p. 1517-1526
|
artikel
|
| 21 |
Migrating simulation of novel high-energy SMX-based propellants based on molecular dynamics
|
Wang, Ke
|
|
2019
|
30 |
4 |
p. 1233-1241
|
artikel
|
| 22 |
Molecular docking, ADME/Tox prediction, and in vitro study of the cell growth inhibitory activity of five β-carboline alkaloids
|
Akabli, Taoufik
|
|
2019
|
30 |
4 |
p. 1495-1504
|
artikel
|
| 23 |
On pyrylium cations, molecular graphs, topological indices for QSAR, and various other structural problems
|
Balaban, Alexandru T.
|
|
2019
|
30 |
4 |
p. 1129-1139
|
artikel
|
| 24 |
Pnicogen and tetrel bonds—tetrahedral Lewis acid centres
|
Grabowski, Sławomir J.
|
|
2019
|
30 |
4 |
p. 1141-1152
|
artikel
|
| 25 |
Quantum-chemical calculation of molecular structures of Al2Mn3 and Al2Zn3 clusters by using DFT method
|
Mikhailov, O. V.
|
|
2019
|
30 |
4 |
p. 1289-1299
|
artikel
|
| 26 |
Reactivity of the anti-Criegee intermediate of β-pinene with prevalent atmospheric species
|
Elayan, Ismael A.
|
|
2019
|
30 |
4 |
p. 1353-1364
|
artikel
|
| 27 |
Selective separation of methanol-water mixture using functionalized boron nitride nanosheet membrane: a computer simulation study
|
Azamat, Jafar
|
|
2019
|
30 |
4 |
p. 1451-1457
|
artikel
|
| 28 |
Structural and electronic properties of adsorbed nucleobases on Si-doped hexagonal boron nitride nanoflake: a computational study
|
Borhani, Bahar
|
|
2019
|
30 |
4 |
p. 1277-1287
|
artikel
|
| 29 |
The first-principle studies of the elastic, electronic, and vibrational properties of L-alanine
|
Prazyan, Tigran L.
|
|
2019
|
30 |
4 |
p. 1243-1255
|
artikel
|
| 30 |
Theoretical insight to the complexation of some transition metals with cryptand
|
Dehghani, Nasibeh
|
|
2019
|
30 |
4 |
p. 1437-1450
|
artikel
|
| 31 |
Theoretical studies of the ground and excited states of the NaLi molecule by the IOTC CASPT2 method
|
Stachowiak, Marcin
|
|
2019
|
30 |
4 |
p. 1267-1275
|
artikel
|
| 32 |
Theoretical study of the substituent effect of hydroxy group on tandem Cope rearrangement and [2 + 2] cycloaddition in cis-1,2-diethynylcyclopropane and its mono-hetero analogues
|
Kour, Manjinder
|
|
2019
|
30 |
4 |
p. 1203-1210
|
artikel
|
| 33 |
Theoretical study on the [4+2] cycloaddition of 1,3-dimethylindole with 2,6-dimethylquinone
|
Soleymani, Mousa
|
|
2019
|
30 |
4 |
p. 1173-1184
|
artikel
|
| 34 |
The response of electronic and energetic properties of conjugated vs aromatic molecules to an external uniform electric field
|
Sadlej-Sosnowska, Nina
|
|
2019
|
30 |
4 |
p. 1407-1413
|
artikel
|
| 35 |
The story of gas-phase electron diffraction (GED) in Norway
|
Kveseth, Kari
|
|
2019
|
30 |
4 |
p. 1505-1516
|
artikel
|
| 36 |
Two Cu(II) coordination polymers based on benzene-1,3,5-tricarboxylate and 1,2,4-triazolide ligands: their crystal structures and application of nanoparticles in anti-esophageal cancer activity evaluation
|
Zhu, Kaibin
|
|
2019
|
30 |
4 |
p. 1485-1494
|
artikel
|
| 37 |
Tyrosine nitration of human ERK1 introduces an intra-hydrogen bond by molecular dynamics simulations
|
Xu, Wu
|
|
2019
|
30 |
4 |
p. 1459-1470
|
artikel
|
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