| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Anchoring of boron halides BX (X: F, Cl, and Br) on transition metal (M: Cr, Mo, W) carbonyl complexes M(CO)5 (M: Cr, Mo, W): structure, bonding, and energy decomposition studies based on theoretical calculations
|
Nelson, Favour A.
|
|
|
36 |
1 |
p. 13-28
|
artikel
|
| 2 |
Aromatic terminology. Highlighting the keywords polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic compounds (PACs)
|
Agranat, Israel
|
|
|
36 |
1 |
p. 73-75
|
artikel
|
| 3 |
A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer
|
Saadh, Mohamed J.
|
|
|
36 |
1 |
p. 309-318
|
artikel
|
| 4 |
Atomic and molecular volumes from three crystal tessellations: a comparison of the QTAIM, Hirshfeld, and Voronoi data
|
Vologzhanina, Anna V.
|
|
|
36 |
1 |
p. 113-123
|
artikel
|
| 5 |
Crystal structures and Hirshfeld surface analysis of two inner salts of 3-carboxy-2-(quinolinium-1-ylmethyl)propanoate and 3-(3-carbamoylpyridinium-1-yl)-2-(carboxymethyl)propanoate
|
Chen, Yutao
|
|
|
36 |
1 |
p. 89-100
|
artikel
|
| 6 |
Crystal structure, supramolecular framework, hirshfeld surface analysis, and photophysical studies of some acridinium/acridine derivatives prepared by mechanochemical synthesis
|
Rajamoni, Jagan
|
|
|
36 |
1 |
p. 151-169
|
artikel
|
| 7 |
Cu(II)-bis(benzoylacetonate) complexes as potential inhibitors for tubulin polymerization: synthesis, crystal structure, spectral characterization, HSA, DFT, molecular docking studies, and antioxidant activity
|
Guerraoui, Abdenour
|
|
|
36 |
1 |
p. 125-150
|
artikel
|
| 8 |
Density functional theory studies the interaction of neopentane with functionalized porous graphene
|
Zhang, Liying
|
|
|
36 |
1 |
p. 351-361
|
artikel
|
| 9 |
DFT exploration of anion accepting performance of perfluorocubane
|
Bagheri, Shomeys
|
|
|
36 |
1 |
p. 199-212
|
artikel
|
| 10 |
Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate
|
Mohammad-Salim, Haydar
|
|
|
36 |
1 |
p. 339-350
|
artikel
|
| 11 |
Exploring the potential of magnesium clusters as effective adsorbents for gaseous radioactive iodine in nuclear energy applications
|
Wang, Na
|
|
|
36 |
1 |
p. 29-38
|
artikel
|
| 12 |
Geometrical and electronic properties of Sin (n = 6–15) clusters with rhodium impurity: a first-principles investigation
|
Jiang, Zai-Fu
|
|
|
36 |
1 |
p. 223-233
|
artikel
|
| 13 |
How physicists became biologists
|
Hargittai, Istvan
|
|
|
36 |
1 |
p. 1-12
|
artikel
|
| 14 |
Leon N Cooper (1930 − 2024) — physicist Nobel laureate for superconductivity and molecular neurologist
|
Hargittai, Istvan
|
|
|
36 |
1 |
p. 381-383
|
artikel
|
| 15 |
Molecular insights into enantioselective separation of λ-cyhalothrin: a theoretical investigation
|
Reis, Vitória S.
|
|
|
36 |
1 |
p. 49-54
|
artikel
|
| 16 |
Molecular insights into genistein-NSAID hybrids—synthesis, characterisation and DFT study
|
Kossakowski, Kacper
|
|
|
36 |
1 |
p. 55-72
|
artikel
|
| 17 |
Nature of the chemical bonding and electronic structure of dicoordinated copper(I) complexes of alkenes, alkynes, and NHC ligands: a DFT overview
|
Aimene, Nadjet
|
|
|
36 |
1 |
p. 269-284
|
artikel
|
| 18 |
New push–pull ladder-type chromophores with large hyperpolarizability for nonlinear optical application
|
Sun, Hejing
|
|
|
36 |
1 |
p. 39-48
|
artikel
|
| 19 |
Preparation, crystallographic feature, synthon investigation and Hirshfeld surface analysis of both 3D supramolecular anhydrous organic salts constructed by triphenylmethylamine, 3-nitrophthalic acid and 5-nitroisophthalic acid
|
Li, Zhaozhi
|
|
|
36 |
1 |
p. 101-111
|
artikel
|
| 20 |
Scandium and Titanium doped hexamine for remarkable nonlinear optical properties: a DFT study
|
Mazhar, Maria
|
|
|
36 |
1 |
p. 249-268
|
artikel
|
| 21 |
Structure and luminescent properties of Nd(III) and Tb(III) coordination polymers with 2,4,6-pyridinetricarboxylate
|
Wang, Hongsheng
|
|
|
36 |
1 |
p. 191-198
|
artikel
|
| 22 |
Structure correlations among arylpyran pseudoacids and derivatives
|
Nguyen, Michael
|
|
|
36 |
1 |
p. 319-337
|
artikel
|
| 23 |
Structures and electronic properties of the TMn@W12O36 (TM = Cu, Ag and Au, n = 1–4) clusters
|
Wang, Shengxue
|
|
|
36 |
1 |
p. 299-307
|
artikel
|
| 24 |
Synthesis, characterization, solvatochromic, and electrochemical investigation of novel 4-methyl coumarin fused azo dyes as an NLO material and their biological studies
|
Y, Surendranaik.
|
|
|
36 |
1 |
p. 171-190
|
artikel
|
| 25 |
Synthesis of oxazole based chromophores via Pd (0) catalyzed reactions: experimental and computational studies
|
Rehman, Muhammad Atta Ur
|
|
|
36 |
1 |
p. 285-297
|
artikel
|
| 26 |
Template syntheses, molecular structures, and antimicrobial activities of two novel Schiff-base macrocyclic lanthanide complexes
|
Zhang, Kun
|
|
|
36 |
1 |
p. 213-221
|
artikel
|
| 27 |
The DFT study of the structural, hydrogen, electronic, mechanical, thermal, and optical properties of KXH3 (X = Ca, Sc, Ti, & Ni) perovskites for H2 storage applications
|
Rehman, Muhammad Awais
|
|
|
36 |
1 |
p. 235-248
|
artikel
|
| 28 |
Theoretical study of novel antipyrine derivatives as promising corrosion inhibitors for mild steel in an acidic environment
|
Ekeocha, Christopher Ikechukwu
|
|
|
36 |
1 |
p. 363-379
|
artikel
|
| 29 |
The “reaction zone” concept in modeling solid-state transformations and predicting crystal structures
|
Bukhteeva, Ekaterina O.
|
|
|
36 |
1 |
p. 77-87
|
artikel
|
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