| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT insight into structure, NBO, NCI, QTAIM, vibrational, and NLO properties of cationic amino acid ionic liquid [Pro-H]+BF4−
|
Singh, Harjinder
|
|
|
35 |
2 |
p. 471-483
|
artikel
|
| 2 |
A DFT study on the Sc(OTf)3 catalyzed hetero Diels–Alder reaction of N-tosylhydrazones and ortho-quinone methides: energetic aspects, selectivities, and molecular mechanism
|
Soleymani, Mousa
|
|
|
35 |
2 |
p. 497-509
|
artikel
|
| 3 |
An original zero-dimensional material: 1, (2-aminoethyl) piperazinuim) tetrabromidomercurate (II) monohydrate, characterization and molecular docking
|
Harzallah, Mouna
|
|
|
35 |
2 |
p. 421-436
|
artikel
|
| 4 |
Arno Penzias—Nobel laureate—Co-discoverer of the cosmic microwave background radiation and researcher of the chemistry of the sky
|
Hargittai, Istvan
|
|
|
35 |
2 |
p. 701-706
|
artikel
|
| 5 |
Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook
|
Jyothi, M. S.
|
|
|
35 |
2 |
p. 531-540
|
artikel
|
| 6 |
Characterization and properties of a new insensitive explosive co-crystal composed of trinitrotoluene and pyrene
|
Şen, Nilgün
|
|
|
35 |
2 |
p. 553-567
|
artikel
|
| 7 |
Computational analyses of cooperativity between pnicogen and halogen bonds in H2FP:pyrimidine: ClF complex
|
Bagheri, Sotoodeh
|
|
|
35 |
2 |
p. 569-582
|
artikel
|
| 8 |
Computational study on alkali and alkaline earth metal decorated B20 cluster for hydrogen storage application
|
Duraisamy, Parimala devi
|
|
|
35 |
2 |
p. 681-690
|
artikel
|
| 9 |
DFT studies on the interactions of various types of amino acids with a monolayer arsenene
|
Ye, Lixin
|
|
|
35 |
2 |
p. 595-604
|
artikel
|
| 10 |
Establishing a substrate-assisted mechanism for the pre-transfer editing in SerRS and IleRS: a QM/QM investigation
|
Aboelnga, Mohamed M.
|
|
|
35 |
2 |
p. 519-530
|
artikel
|
| 11 |
Exohedrally and endohedrally doped 15-crown-5 (a crown ether) surface by metals for potential applications as high-performance NLO materials
|
Nouman, Muhammad
|
|
|
35 |
2 |
p. 641-658
|
artikel
|
| 12 |
Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation
|
Rakrai, Wandee
|
|
|
35 |
2 |
p. 437-453
|
artikel
|
| 13 |
Investigation of typical heterocyclic fragment structures and reaction characteristics in oil shale using density functional theory
|
Zhang, Yuxuan
|
|
|
35 |
2 |
p. 583-594
|
artikel
|
| 14 |
Quantum chemical study on inclusion of linalool into cucurbiturils
|
Sin, Kye-Ryong
|
|
|
35 |
2 |
p. 413-420
|
artikel
|
| 15 |
Size of isolated atoms
|
Batsanov, Stepan S.
|
|
|
35 |
2 |
p. 691-693
|
artikel
|
| 16 |
119Sn NMR characterization, X-ray structural studies, and Hirshfeld surface analysis of organotin(IV) macroheterocycles synthesized by a Barbier approach via ultrasound activation
|
García-González, J. Viridiana
|
|
|
35 |
2 |
p. 659-667
|
artikel
|
| 17 |
Study the structures and electronic properties of CsSin− (n = 5–16) clusters by ab initio global search
|
Wang, Kai
|
|
|
35 |
2 |
p. 511-517
|
artikel
|
| 18 |
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies of 2-bromo-4,6-bis(dibromoacetyl)resorcinol
|
Loganathan, K.
|
|
|
35 |
2 |
p. 627-640
|
artikel
|
| 19 |
Tetrel-bond interactions involving boron-substituted carbenes
|
Chen, Yishan
|
|
|
35 |
2 |
p. 485-496
|
artikel
|
| 20 |
The breakthrough in vaccination: Nobel Prize in Physiology or Medicine 2023
|
Hagymási, Krisztina
|
|
|
35 |
2 |
p. 695-699
|
artikel
|
| 21 |
The intelligence way of economical synthesis strategies of an N-alkylcarbazole
|
Jabha, Mohamed
|
|
|
35 |
2 |
p. 605-614
|
artikel
|
| 22 |
Theoretical implications on the [3 + 2] cycloaddition reactions of dibromoformaldoxime and (Z)-, (E)-3-(4-chlorobenzylidene)-1-methylindolin-2-one in terms of FMO, MEDT, and distortion-interaction theories
|
Amiri, Omid
|
|
|
35 |
2 |
p. 615-626
|
artikel
|
| 23 |
Theoretical insight into the mechanism and selectivity of the [3 + 2] cycloaddition reaction of N-methyl-1-phenylmethanimine oxide and bicyclopropylidene from the MEDT perspective
|
Mohammad-Salim, Haydar A.
|
|
|
35 |
2 |
p. 541-551
|
artikel
|
| 24 |
Theoretical study of the formation of pyrazole and indazole carbamic acids
|
Ferrer, Maxime
|
|
|
35 |
2 |
p. 393-405
|
artikel
|
| 25 |
Theoretical study on the bonding and extraction properties of actinide (III) ions by 3,3′-sulfonyldithiophene, an O-donor ligand based on tetrahedral bonding S center
|
Bai, Shan Qin
|
|
|
35 |
2 |
p. 669-679
|
artikel
|
| 26 |
Thermochemistry of monocharged cation substitutions in ionic solids
|
Glasser, Leslie
|
|
|
35 |
2 |
p. 407-412
|
artikel
|
| 27 |
Unveiling [3 + 2] cycloaddition reactions of pyridinium bis(methoxycarbonyl)methylides and pyridinium dicyanomethylides with cyclooctyne for indolizine synthesis from the molecular electron density theory perspective
|
Mondal, Asmita
|
|
|
35 |
2 |
p. 455-469
|
artikel
|
| 28 |
150 years of stereochemistry—selected examples
|
Hargittai, Balazs
|
|
|
35 |
2 |
p. 383-392
|
artikel
|
Tijdschrift beschrijving