| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comprehensive theoretical study of conformational analysis, intramolecular hydrogen bond, π-electron delocalization, and tautomeric preferences in 2-selenoformyl-3-thioxo-propionaldehyde
|
Rafat, Ramin
|
|
2018
|
29 |
4 |
p. 1057-1065
|
artikel
|
| 2 |
Aggregation in isomeric imides: analysis of the weak interactions in six N-(benzoyl)-N-(2-pyridyl)benzamides
|
Mocilac, Pavle
|
|
2018
|
29 |
4 |
p. 1153-1164
|
artikel
|
| 3 |
A molecular modeling study of combretastatin-like chalcones as anticancer agents using PLS, ANN and consensus models
|
Lipinski, Célio Fernando
|
|
2018
|
29 |
4 |
p. 957-965
|
artikel
|
| 4 |
Analysis of the structures, energetics, and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent: a detailed computational approach
|
Khorram, Rabeeh
|
|
2018
|
29 |
4 |
p. 1165-1174
|
artikel
|
| 5 |
A new zinc coordination polymer constructed from 4-[(8-hydroxy-5-quinolinyl)azo]-benzenesulfonic acid: synthesis, structure, and photoelectrical property
|
Luo, Ya-Nan
|
|
2018
|
29 |
4 |
p. 977-982
|
artikel
|
| 6 |
A theoretical characterization of reactions of HOOO radical with guanine: formation of 8-oxoguanine
|
Bhattacharjee, Kanika
|
|
2018
|
29 |
4 |
p. 1109-1118
|
artikel
|
| 7 |
A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals
|
Wang, Aihua
|
|
2018
|
29 |
4 |
p. 1067-1075
|
artikel
|
| 8 |
Computational study on the mechanisms and kinetics of the CH2=CHCH2I with OH reaction
|
Zhang, Yunju
|
|
2018
|
29 |
4 |
p. 1045-1055
|
artikel
|
| 9 |
DFT study of the infrared and Raman spectra of photochromic Fulgide; 3-Dicyclopropylmethylene-4-E-[1-(2,5-dimethyl-3-furyl)ethylidene]-5-(4-nitrophenylcyanomethylenetetrahydrofuran-2-one
|
Abuelela, Ahmed M.
|
|
2018
|
29 |
4 |
p. 1085-1094
|
artikel
|
| 10 |
Exploration of structural and physicochemical properties of small molecules to inhibit NMDA functionality
|
Hossain, Tabassum
|
|
2018
|
29 |
4 |
p. 1175-1187
|
artikel
|
| 11 |
Four supramolecular transition metal(II) complexes based on triazole-benzoic acid derivatives: crystal structure, Hirshfeld surface analysis, and spectroscopic and thermal properties
|
Wang, Da-Wei
|
|
2018
|
29 |
4 |
p. 1013-1023
|
artikel
|
| 12 |
Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET
|
Aouidate, Adnane
|
|
2018
|
29 |
4 |
p. 1031-1043
|
artikel
|
| 13 |
Highly efficient organic indolocarbazole dye in different acceptor units for optoelectronic applications—a first principle study
|
Ammasi, Arunkumar
|
|
2018
|
29 |
4 |
p. 967-976
|
artikel
|
| 14 |
How far the substituent effects in disubstituted cyclohexa-1,3-diene derivatives differ from those in bicyclo[2.2.2]octane and benzene?
|
Szatylowicz, Halina
|
|
2018
|
29 |
4 |
p. 1201-1212
|
artikel
|
| 15 |
Identification of molecular fingerprints of phenylindole derivatives as cytotoxic agents: a multi-QSAR approach
|
Gaikwad, Ruchi
|
|
2018
|
29 |
4 |
p. 1095-1107
|
artikel
|
| 16 |
In silico analysis of a few dietary phytochemicals as potential tumor chemo-sensitizers
|
Mamizadeh, Reza
|
|
2018
|
29 |
4 |
p. 1139-1151
|
artikel
|
| 17 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 3–4) and the discipline
|
Ponikvar-Svet, Maja
|
|
2018
|
29 |
4 |
p. 1235-1245
|
artikel
|
| 18 |
Multiple-receptor conformation docking, dock pose clustering, and 3D QSAR-driven approaches exploring new HIV-1 RT inhibitors
|
Peddi, Saikiran Reddy
|
|
2018
|
29 |
4 |
p. 999-1012
|
artikel
|
| 19 |
Prediction of density of energetic cocrystals based on QSPR modeling using artificial neural network
|
Fathollahi, M.
|
|
2018
|
29 |
4 |
p. 1119-1128
|
artikel
|
| 20 |
Proton-coupled electron transfer in dye-sensitized solar cells: a theoretical perspective
|
Aziz, Saadullah G.
|
|
2018
|
29 |
4 |
p. 983-997
|
artikel
|
| 21 |
Space-group multiplicities of polymorphs of inorganic compounds and lattice enthalpies
|
Petrov, D. N.
|
|
2018
|
29 |
4 |
p. 1077-1084
|
artikel
|
| 22 |
The cyclization mechanism of cis DAA-DAA dipeptide: an ab initio study
|
Freza, Sylwia
|
|
2018
|
29 |
4 |
p. 1025-1029
|
artikel
|
| 23 |
Theoretical investigation on cyclohexane dehydrogenation catalyzed by V2+ in gas-phase
|
Yuan, Yong-Ning
|
|
2018
|
29 |
4 |
p. 1129-1137
|
artikel
|
| 24 |
To turn the tide in the Soviet scientific instrumentation: in memoriam Erlen I. Fedin (1926–2009)
|
Ptushenko, Vasily V.
|
|
2018
|
29 |
4 |
p. 1225-1234
|
artikel
|
| 25 |
Unassisted formation of hemiaminal ether from 4-aminopyridine and o-vanillin - experimental and theoretical study
|
Mielcarek, A.
|
|
2018
|
29 |
4 |
p. 1189-1200
|
artikel
|
| 26 |
Use of quasi-SMILES to model biological activity of “micelle–polymer” samples
|
Toropov, Andrey A.
|
|
2018
|
29 |
4 |
p. 1213-1223
|
artikel
|
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