| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Acid-based analogs of certain water tetramers: an examination of some crystal structures in the literature
|
Ajiki, Hiroko
|
|
|
33 |
4 |
p. 1177-1188
|
artikel
|
| 2 |
Anticancer effects of dendrocandin (DDCD) against AKT in HepG2 cells using molecular modeling, DFT, and in vitro study
|
Huang, Yewei
|
|
|
33 |
4 |
p. 1331-1340
|
artikel
|
| 3 |
Calcium coordination compounds of anionic forms of hydrogen dipicolinate and quinolinate: synthesis, characterization, crystal structures and DFT studies
|
Tella, Adedibu C.
|
|
|
33 |
4 |
p. 1257-1269
|
artikel
|
| 4 |
Computational analysis of carbazole-based newly efficient D-π-A organic spacer dye derivatives for dye-sensitized solar cells
|
Ponnusamy Munusamy, Anbarasan
|
|
|
33 |
4 |
p. 1097-1107
|
artikel
|
| 5 |
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine derivative compounds
|
Manickavelu, Thirunavukkarasu
|
|
|
33 |
4 |
p. 1295-1319
|
artikel
|
| 6 |
Computational investigation of pyrrolidin derivatives as novel GPX4/MDM2–p53 inhibitors using 2D/3D-QSAR, ADME/toxicity, molecular docking, molecular dynamics simulations, and MM-GBSA free energy
|
Tabti, Kamal
|
|
|
33 |
4 |
p. 1019-1039
|
artikel
|
| 7 |
Computational investigation of thermal decomposition mechanism of 5-nitro-5-R-1,3-dioxane compounds
|
Ruiz, Pablo
|
|
|
33 |
4 |
p. 1149-1155
|
artikel
|
| 8 |
Density functional theory investigation on aqueous degradation mechanism of norfloxacin initiated by hydroxyl radical
|
Zeng, Xiaolan
|
|
|
33 |
4 |
p. 1213-1222
|
artikel
|
| 9 |
DFT studies on the physicochemical properties of a new potential drug carrier containing cellobiose units and its complex with paracetamol
|
Adamiak, Marta
|
|
|
33 |
4 |
p. 1365-1378
|
artikel
|
| 10 |
3D-QSAR, ADME-Tox, and molecular docking of semisynthetic triterpene derivatives as antibacterial and insecticide agents
|
Daoui, Ossama
|
|
|
33 |
4 |
p. 1063-1084
|
artikel
|
| 11 |
Herman F. Mark – Pioneer of polymer chemistry and initiator of the gas-phase electron diffraction technique of molecular structure determination
|
Hargittai, Istvan
|
|
|
33 |
4 |
p. 1379-1384
|
artikel
|
| 12 |
Initiating a new column: Foundation of structural science
|
Hargittai, Istvan
|
|
|
33 |
4 |
p. 1001
|
artikel
|
| 13 |
Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations
|
Al-Otaibi, Jamelah S.
|
|
|
33 |
4 |
p. 1271-1283
|
artikel
|
| 14 |
In silico analysis of the molecular interaction and bioavailability properties between some alkaloids and human serum albumin
|
Sadeghi, Morteza
|
|
|
33 |
4 |
p. 1199-1212
|
artikel
|
| 15 |
In silico discovery of potential azole-containing mPGES-1 inhibitors by virtual screening, pharmacophore modeling and molecular dynamics simulations
|
Ozalp, Lalehan
|
|
|
33 |
4 |
p. 1157-1175
|
artikel
|
| 16 |
Investigation of structural, electronic, and antioxidant properties of calycopetrin and xanthomicrol as two polymethoxylated flavones using DFT calculations
|
Jalezadeh, Arjang
|
|
|
33 |
4 |
p. 1241-1250
|
artikel
|
| 17 |
Molecular docking study of biocompatible enzyme interactions for removal of indoxyl sulfate (IS), indole-3-acetic acid (IAA), and p-cresyl sulfate (PCS) protein bound uremic toxins
|
Daneshamouz, Sana
|
|
|
33 |
4 |
p. 1133-1148
|
artikel
|
| 18 |
Paradigms and paradoxes: complementarity in chemical structures—a tribute to Erwin Chargaff
|
Hargittai, Istvan
|
|
|
33 |
4 |
p. 1003-1005
|
artikel
|
| 19 |
QSAR study, molecular docking, and ADMET prediction of vinyl sulfone-containing Nrf2 activator derivatives for treating Parkinson disease
|
Tong, Jian-Bo
|
|
|
33 |
4 |
p. 1109-1131
|
artikel
|
| 20 |
Reversible coloring/decoloring reactions of thermochromic leuco dyes controlled by a macrocyclic compound developer
|
Sriphalang, Sanguansak
|
|
|
33 |
4 |
p. 1085-1095
|
artikel
|
| 21 |
Revised structure of 2,13-dinitro-5,10,15,20-tetraphenylporphyrin. Inside high-resolution NMR
|
Mikus, Agnieszka
|
|
|
33 |
4 |
p. 1251-1255
|
artikel
|
| 22 |
Sidney Altman (1939–2022)—molecular biologist, discoverer of catalytic properties of RNA
|
Hargittai, Istvan
|
|
|
33 |
4 |
p. 1385-1387
|
artikel
|
| 23 |
Structural behavior of rhenium complexes in fluoride sensing: a spectroscopic and computational study
|
Velayudham, Murugesan
|
|
|
33 |
4 |
p. 1041-1053
|
artikel
|
| 24 |
Structural insight into PRMT5 inhibitors through amalgamating pharmacophore-based virtual screening, ADME toxicity, and binding energy studies to identify new inhibitors by molecular docking
|
Bathula, Revanth
|
|
|
33 |
4 |
p. 1223-1239
|
artikel
|
| 25 |
Structural, vibrational and thermodynamic properties of the isomers of the dimer molecules Ba2X4 (X = F, Cl, Br, or I)
|
Jacob, Fortunatus
|
|
|
33 |
4 |
p. 1285-1294
|
artikel
|
| 26 |
Structure–antioxidant activity (oxygen radical absorbance capacity) relationships of phenolic compounds
|
Sakurai, Shuhei
|
|
|
33 |
4 |
p. 1055-1062
|
artikel
|
| 27 |
Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives
|
Kafa, Ayşe Hümeyra Taşkın
|
|
|
33 |
4 |
p. 1189-1197
|
artikel
|
| 28 |
Synthesis of the nickel(II) complexes bearing tetradentate thiosemicarbazone through Michael addition of n-alcohols. Experimental, theoretical characterization and antioxidant properties
|
Karakurt, Tuncay
|
|
|
33 |
4 |
p. 1007-1017
|
artikel
|
| 29 |
Theoretical investigation and reconsideration of intramolecular proton-transfer-induced the twisted charge-transfer for the fluorescent sensor to detect the aluminum ion
|
Liu, Xiumin
|
|
|
33 |
4 |
p. 1355-1364
|
artikel
|
| 30 |
Theoretical studies on structure and dynamics of anatase TiO2 (101)/H2SO4/H2O interface in the early stage of titania sulfation
|
Afifah, Debi Nur
|
|
|
33 |
4 |
p. 1341-1354
|
artikel
|
| 31 |
Unveiling the nature of interactions in the supramolecular complex of Cucurbit [7-8] uril with ascorbic acid, dopamine and uric acid for biosensing applications: a computational study
|
Pandya, Jalaja B.
|
|
|
33 |
4 |
p. 1321-1330
|
artikel
|
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