| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational DFT insight into adsorption properties of urea and creatinine molecules on pristine B24O24 nanocluster
|
Gholami, Rezvan
|
|
|
34 |
2 |
p. 577-584
|
artikel
|
| 2 |
A rigorous theory of valence
|
Brown, I. D.
|
|
|
34 |
2 |
p. 361-389
|
artikel
|
| 3 |
Barrier-free molecular reorientations in polyhedral water clusters
|
Gudkovskikh, Sergey V.
|
|
|
34 |
2 |
p. 553-563
|
artikel
|
| 4 |
Comparative computational studies for nucleophilic aromatic substitution of dinitro-substituted benzannulated heterocycles with 1H-1,2,3-triazole
|
Amanjot,
|
|
|
34 |
2 |
p. 505-517
|
artikel
|
| 5 |
Computational study of peptide interaction with mutant γ-crystallin with the aim of preventing dimerization
|
Daryabari, Seyed-Hashem
|
|
|
34 |
2 |
p. 695-702
|
artikel
|
| 6 |
David Harker—a life for crystallography
|
Hargittai, Istvan
|
|
|
34 |
2 |
p. 737-739
|
artikel
|
| 7 |
Effects of N-substitution on CO2 trapping by cyclic vinylidenes at DFT levels
|
Soroudi, Shadi
|
|
|
34 |
2 |
p. 467-476
|
artikel
|
| 8 |
Exploring structural requirements of simple benzene derivatives for adsorption on carbon nanotubes: CoMFA, GRIND, and HQSAR
|
Mansouri, Forough
|
|
|
34 |
2 |
p. 413-424
|
artikel
|
| 9 |
Exploring the effect of complexant on remarkably high static and dynamic second hyperpolarizability of aziridine-based diffuse electron systems: a theoretical study
|
Roy, Ria Sinha
|
|
|
34 |
2 |
p. 539-551
|
artikel
|
| 10 |
Gaining deeper insights into 2,5-disubstituted furan derivatives as potent α-glucosidase inhibitors and discovery of putative targets associated with diabetes diseases using an integrative computational approach
|
Prasetyo, Wahyu Eko
|
|
|
34 |
2 |
p. 519-538
|
artikel
|
| 11 |
Host–guest binding selectivity of ethylated pillar[5]arene (EtP5A) towards octane, 1,7-octadiene, and 1,7-octadiyne: a computational investigation
|
Krid, Adel
|
|
|
34 |
2 |
p. 625-638
|
artikel
|
| 12 |
Identification of N-(4-acetyl-4,5-dihydro-5-(7,8,9-substituted-tetrazolo[1,5-a]-quinolin-4-yl)-1,3,4-thiadiazol-2-yl) acetamide derivatives as potential caspase-3 inhibitors via detailed computational investigations
|
Ejaz, Syeda Abida
|
|
|
34 |
2 |
p. 425-438
|
artikel
|
| 13 |
In vitro antioxidant activities and in silico molecular docking studies of N-substituted oxime derivatives
|
Sarı, Sait
|
|
|
34 |
2 |
p. 605-616
|
artikel
|
| 14 |
NMR and computational studies of ammonium ion binding to dibenzo-18-crown-6
|
Shope, Brielle
|
|
|
34 |
2 |
p. 713-722
|
artikel
|
| 15 |
Novel pull–push organic switches with D–π–A structural designs: computational design of star shape organic materials
|
Hassan, Abrar U.
|
|
|
34 |
2 |
p. 399-412
|
artikel
|
| 16 |
Paradigms and paradoxes: stabilization, destabilization and resonance energy of α-diketones, dienes and derived radical ions
|
Liebman, Joel Fredric
|
|
|
34 |
2 |
p. 729-732
|
artikel
|
| 17 |
Paradigms and paradoxes: systematics in the study of the simplest sulfenic acids and sulfoxides, and a comparison between sulfur–oxygen and nitrogen–oxygen bonds
|
Salta, Zoi
|
|
|
34 |
2 |
p. 723-727
|
artikel
|
| 18 |
Pharmacokinetics and molecular docking of novel antineoplastic sesquiterpene lactone from Tarchonanthus camphoratus L: an in silico approaches
|
Shantier, Shaza W.
|
|
|
34 |
2 |
p. 703-712
|
artikel
|
| 19 |
Poly((3,5-dimethylpyrazol-1-yl)methyl)benzene ligands: synthesis, crystal structure and catecholase activities
|
Zerrouki, Abdelkhalek
|
|
|
34 |
2 |
p. 681-694
|
artikel
|
| 20 |
QSAR, molecular docking and ADMET studies of quinoline, isoquinoline and quinazoline derivatives against Plasmodium falciparum malaria
|
El Rhabori, Said
|
|
|
34 |
2 |
p. 585-603
|
artikel
|
| 21 |
Quantitative structure–activity relationship modeling of hydroxylated polychlorinated biphenyls as constitutive androstane receptor agonists
|
Akinola, Lukman Kehinde
|
|
|
34 |
2 |
p. 477-490
|
artikel
|
| 22 |
Role of central core and methyl substitutions in XH4-x(CH3)x (X = N, P, As; x = 0–4) superalkalis: an ab initio study
|
Srivastava, Harshita
|
|
|
34 |
2 |
p. 617-623
|
artikel
|
| 23 |
Salts containing different amino acids: four types of salts with the hexafluorosilicate anion
|
Petrosyan, Aram M.
|
|
|
34 |
2 |
p. 491-504
|
artikel
|
| 24 |
Stephen F. Mason—structural chemist and historian of science—a centenary remembrance
|
Hargittai, Istvan
|
|
|
34 |
2 |
p. 741-749
|
artikel
|
| 25 |
Structural chemistry—tools and concepts
|
Hargittai, István
|
|
|
34 |
2 |
p. 355-359
|
artikel
|
| 26 |
Structural, spectral characterization, and topological study of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol
|
Eşme, Aslı
|
|
|
34 |
2 |
p. 455-466
|
artikel
|
| 27 |
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach
|
Lakhera, Shradha
|
|
|
34 |
2 |
p. 439-454
|
artikel
|
| 28 |
Synthesis and DFT analysis of non-covalent interactions in crystal structures of 6-R-2-alkoxy-, 2,3-di-, and 2,2,3-tri-tert-butylpyrrolo[1,2-b][1,2,4]triazines
|
Koltun, Denis S.
|
|
|
34 |
2 |
p. 639-653
|
artikel
|
| 29 |
The dubious origin of beryllium toxicity
|
Elguero, José
|
|
|
34 |
2 |
p. 391-398
|
artikel
|
| 30 |
The influence of a single water molecule on the reaction of IO + HONO
|
Zhang, Yunju
|
|
|
34 |
2 |
p. 565-575
|
artikel
|
| 31 |
The Nobel prize in physiology and medicine – 2022
|
Hagymási, Krisztina
|
|
|
34 |
2 |
p. 733-736
|
artikel
|
| 32 |
Tuberculosis and HIV responses threatened by nCOVID-19: A situation prompting an in silico investigation of reported MbtA inhibitors for combined inhibition of SARS-CoV-2 and HIV-TB co-infection
|
Rakshit, Gourav
|
|
|
34 |
2 |
p. 655-679
|
artikel
|
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