| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation for the adsorption of acrolein onto the surface of C60, C59Si, and C59Ge: NBO, QTAIM, and NCI analyses
|
Doust Mohammadi, Mohsen
|
|
|
33 |
2 |
p. 363-378
|
artikel
|
| 2 |
Adsorption behavior of anti-cancer procarbazine on the surface of on pristine, Al-, Si-, and C-doped B24N24 fullerenes based on the density functional theory
|
Maleki, Afsaneh
|
|
|
33 |
2 |
p. 323-333
|
artikel
|
| 3 |
A quest for the universal atomic radii
|
Yadav, Poonam
|
|
|
33 |
2 |
p. 389-394
|
artikel
|
| 4 |
A simplistic computational procedure for tunneling splittings caused by proton transfer
|
Tikhonov, Denis S.
|
|
|
33 |
2 |
p. 351-362
|
artikel
|
| 5 |
Comparison of the performance of different “local reactive descriptors” in 3D-QSAR analysis of enantioselective molecules
|
Kızılcan, Dilek Şeyma
|
|
|
33 |
2 |
p. 433-443
|
artikel
|
| 6 |
Computational investigation of adenosine 5′-(α,β-methylene)-diphosphate (AMPCP) derivatives as ecto-5′-nucleotidase (CD73) inhibitors by using 3D-QSAR, molecular docking, and molecular dynamics simulations
|
Wen, Jiatong
|
|
|
33 |
2 |
p. 457-478
|
artikel
|
| 7 |
Crystal structures of rare earth cyamelurates obtained under kinetic and thermodynamic controls
|
Isbjakowa, Albina S.
|
|
|
33 |
2 |
p. 607-615
|
artikel
|
| 8 |
Density functional theory (DFT) investigation of the oxidative degradation of NaAsO2 via hydroxyl radical
|
Koval, Ashlyn M.
|
|
|
33 |
2 |
p. 625-630
|
artikel
|
| 9 |
Design and selection of pyrazolo[3,4-d][1,2,3]triazole-based high-energy materials
|
Xinghui, Jin
|
|
|
33 |
2 |
p. 421-431
|
artikel
|
| 10 |
DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid
|
Jin, Neng-Zhi
|
|
|
33 |
2 |
p. 601-606
|
artikel
|
| 11 |
Energy contribution of heterocyclic sulfur and a disulfide bond in solid and gaseous phase
|
Ramos, Fernando
|
|
|
33 |
2 |
p. 379-388
|
artikel
|
| 12 |
Evaluation of the mechanism, regio-, and diastereoselectivity of aza-Diels–Alder reactions of 2H-azirine under a Lewis acid catalyst
|
Haghdadi, Mina
|
|
|
33 |
2 |
p. 445-456
|
artikel
|
| 13 |
Extra hydrogen-bonding and water chain altering water-mediated ground-state multiple proton transfer in 2-aminopyridine: a theoretical study
|
Sun, Guotao
|
|
|
33 |
2 |
p. 335-349
|
artikel
|
| 14 |
Forty years of quasicrystals: a bumpy road to triumph
|
Hargittai, Istvan
|
|
|
33 |
2 |
p. 311-314
|
artikel
|
| 15 |
Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field
|
Sadlej-Sosnowska, Nina
|
|
|
33 |
2 |
p. 479-490
|
artikel
|
| 16 |
In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer
|
Shah, Vraj
|
|
|
33 |
2 |
p. 571-600
|
artikel
|
| 17 |
Molecular insight into the binding mode of thieno[3,2-c]pyrazol-3-ols with Streptococcus pneumoniae MurF enzyme by combined molecular modeling approach
|
Azam, Mohammed Afzal
|
|
|
33 |
2 |
p. 491-503
|
artikel
|
| 18 |
Nadrian C. Seeman (1945–2021): pioneer of DNA nanotechnology
|
Hargittai, Istvan
|
|
|
33 |
2 |
p. 631-633
|
artikel
|
| 19 |
Optical and electronic properties of para-functionalized triphenylamine-based dyes: a theoretical study
|
Mkoma, Stelyus L.
|
|
|
33 |
2 |
p. 409-419
|
artikel
|
| 20 |
Paradigms and Paradoxes: Fractional and Other Non-integer Charges in Chemistry—an Understanding of Aromaticity
|
Edwards, Kathleen Frances
|
|
|
33 |
2 |
p. 551-554
|
artikel
|
| 21 |
Paradigms and paradoxes: fractional electron charge
|
Hargittai, Istvan
|
|
|
33 |
2 |
p. 547-549
|
artikel
|
| 22 |
Structural and electronic properties of polyyne and cumulene chains with phenylene as central aromatic group: a density functional theory study
|
Balakrishnan, AbhayRam
|
|
|
33 |
2 |
p. 511-526
|
artikel
|
| 23 |
Structures and energetics of darunavir and active site amino acids of native and mutant HIV–1 protease: a computational study
|
Neela, Y. Indra
|
|
|
33 |
2 |
p. 395-407
|
artikel
|
| 24 |
Superior performance of the machine-learning GAP force field for fullerene structures
|
Aghajamali, Alireza
|
|
|
33 |
2 |
p. 505-510
|
artikel
|
| 25 |
Theoretical investigation of adsorption of the gabapentin drug on the heteroborospherene
|
Khezri, Behrooz
|
|
|
33 |
2 |
p. 315-322
|
artikel
|
| 26 |
Theoretical investigation of Br2 and Cl2 detection by the pristine and Co-doped graphyne
|
Alamri, Sagr
|
|
|
33 |
2 |
p. 539-546
|
artikel
|
| 27 |
The system of self-consistent QSPR-models for refractive index of polymers
|
Toropov, Andrey A.
|
|
|
33 |
2 |
p. 617-624
|
artikel
|
| 28 |
Unveiling the synthesis of spirocyclic, tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective
|
Acharjee, Nivedita
|
|
|
33 |
2 |
p. 555-570
|
artikel
|
| 29 |
Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors
|
Thwala, M. M.
|
|
|
33 |
2 |
p. 527-538
|
artikel
|
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