| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A combinatorial exploration of a very large set of azaboles
|
Alkorta, Ibon
|
|
|
36 |
3 |
p. 1115-1133
|
artikel
|
| 2 |
A new theoretical strategy for the achievement of high-performing energetic materials: A case DFT-D study on high-pressure phase transition of energetic intermediate 4-benzyloxy-1,5-diaminotetrazolium tosylate
|
Wu, Xiaowei
|
|
|
36 |
3 |
p. 927-935
|
artikel
|
| 3 |
A novel pillar-layered Mn–organic framework constructed from 1D S-shaped chains and flexible tricarboxylate ligands for wide-range temperature sensing
|
Li, Xi
|
|
|
36 |
3 |
p. 983-988
|
artikel
|
| 4 |
A theoretical approach on adsorption and detection of Ni and Co ions by applying the B3S monolayer
|
Morocho, Wilian Marcelo Bravo
|
|
|
36 |
3 |
p. 825-834
|
artikel
|
| 5 |
Aun nanocluster decorated arsenene heterostructures as effective sensing platform for caffeine and nicotine molecules detection: a DFT study
|
Altalbawy, Farag M. A.
|
|
|
36 |
3 |
p. 913-925
|
artikel
|
| 6 |
Bis(glycinium) oxalate: effect of deuteration, single crystal neutron diffraction and Raman spectroscopic studies
|
Chitra, R.
|
|
|
36 |
3 |
p. 1003-1014
|
artikel
|
| 7 |
Conceptual DFT study of antioxidant activity of carotenoids and its radicals
|
Tenorio, Francisco J.
|
|
|
36 |
3 |
p. 975-982
|
artikel
|
| 8 |
Construction of biphenylene dimers and surface-bound layers to explore donor-acceptor interactions
|
Molnár, Kristóf P.
|
|
|
36 |
3 |
p. 937-946
|
artikel
|
| 9 |
Contributions to the development of prediction models for the toxicity of ionic liquids
|
Abdellatif, Hayet
|
|
|
36 |
3 |
p. 865-886
|
artikel
|
| 10 |
Density functional theory calculations on the ammonia interaction with BmNm (m = 47, 71, and 95) tubular clusters
|
Li, Jia-Cong
|
|
|
36 |
3 |
p. 1055-1066
|
artikel
|
| 11 |
Different topology of mixed valence CoIICoIII complexes with SCN anions and hydrazone–pyridine-based ligands
|
Mahmoudi, Ghodrat
|
|
|
36 |
3 |
p. 1105-1113
|
artikel
|
| 12 |
Electronic and optical properties of C60 under the influence of alkali metal injection: A DFT study
|
Najim, Abdelhafid
|
|
|
36 |
3 |
p. 887-900
|
artikel
|
| 13 |
Engineering the structure of MoSe2 monolayers by Irn (n = 1–3) clusters for enhancing the detection of nicotine and trimethylamine molecules: a theoretical study
|
Altalbawy, Farag M. A.
|
|
|
36 |
3 |
p. 1029-1043
|
artikel
|
| 14 |
Forty years of the discovery of buckminsterfullerene
|
Hargittai, Istvan
|
|
|
36 |
3 |
p. 779-782
|
artikel
|
| 15 |
Geometrical and thermodynamical stability of the adducts of the phytochemicals of Swertia chirayita (Roxb. Ex Fleming) with a protein of Plasmodium falciparum
|
Shrestha, Ram Lal Swagat
|
|
|
36 |
3 |
p. 1091-1104
|
artikel
|
| 16 |
Improved light harvesting with graphene/boron nitride nano-heteroislands: a high-efficiency photosensitizer design
|
Al-Seady, Mohammed A.
|
|
|
36 |
3 |
p. 1067-1080
|
artikel
|
| 17 |
Insights into the structural and interactional aspects of 1-phenyl-5-(thiophen-2-yl)-1H-tetrazole: crystallographic, Hirshfeld surface, computational, and docking analyses
|
P., Akhileshwari
|
|
|
36 |
3 |
p. 901-912
|
artikel
|
| 18 |
Investigating the optoelectronic behavior of graphene—mordant red conjugate through DFT calculations and MD simulations
|
Naina,
|
|
|
36 |
3 |
p. 783-796
|
artikel
|
| 19 |
J. Fraser Stoddart (1942–2024) Nobel laureate for molecular machines—author in Structural Chemistry
|
Hargittai, Istvan
|
|
|
36 |
3 |
p. 1135-1137
|
artikel
|
| 20 |
Kinetic simulation of the reaction between N,N-dimethylazidoethylamine (DMAZ) and dinitrogen tetroxide (NTO) based on density functional theory
|
Guofeng, Jin
|
|
|
36 |
3 |
p. 807-815
|
artikel
|
| 21 |
Polymorphism of triphenylantimony(V) bis-cumylperoxide
|
Mayorov, Nikita S.
|
|
|
36 |
3 |
p. 1081-1090
|
artikel
|
| 22 |
Prediction of the lowest energy structure of Sn(BH4)2 and its electronic properties
|
Wu, Junlin
|
|
|
36 |
3 |
p. 817-823
|
artikel
|
| 23 |
Spectroscopic study of electronic structure and vibrational properties of all-trans-retinal under solvent polarizability and high-pressure modulation
|
Tuyizere, Emmanuel
|
|
|
36 |
3 |
p. 1015-1027
|
artikel
|
| 24 |
Structures, electronic properties, and recovery time of the NO2 adsorbed C3mNm (m = 36 and 48) tubular clusters with different lengths
|
Li, Zhi
|
|
|
36 |
3 |
p. 989-1001
|
artikel
|
| 25 |
Study of heteroatom-doped graphene properties using DFT/TD-DFT, QTAIM, NBO, and NCI calculations
|
Boudjahem, Ines
|
|
|
36 |
3 |
p. 947-974
|
artikel
|
| 26 |
Syntheses, crystal structure, and magnetic characterization of two 3d-4f heterometallic coordination polymers: H3O[LnMn2(2,6-dipic)3Ac2(H2O)6]·3H2O (Ln: Ho, Dy)
|
Huang, Xue
|
|
|
36 |
3 |
p. 1045-1054
|
artikel
|
| 27 |
Synthesis, crystal structure, and computational studies of (E)-N, N′-ethylene-1,2-diamino-bis(N, N-dimethylbut-2-enamide)
|
Ganesan, M.
|
|
|
36 |
3 |
p. 835-849
|
artikel
|
| 28 |
Synthesis, crystal structure, DNA studies, DFT calculation and luminescence properties of a new one dimensional copper(II) compound with 4,4′- trimethylenedipyridine and 2,2′-bipyridine
|
Parthiban, D.
|
|
|
36 |
3 |
p. 797-806
|
artikel
|
| 29 |
Theoretical investigation of the adsorption performance of Au-functionalized MoTe2 nanosheets for sensing S containing hydroxymethanesulfonate and thiophenol molecules
|
Altalbawy, Farag M. A.
|
|
|
36 |
3 |
p. 851-864
|
artikel
|
Tijdschrift beschrijving