| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study of the adsorption of vanillin on Al(111) surfaces
|
Bouhadouache, Fethi
|
|
|
35 |
4 |
p. 1241-1253
|
artikel
|
| 2 |
Adsorption behavior of VX nerve agent on X12Y12 nanocages: a density functional theory study
|
S, Prince Makarios Paul
|
|
|
35 |
4 |
p. 1141-1154
|
artikel
|
| 3 |
A mechanistic investigation of metal-free allylic fluorination of styrenes for the synthesis of allyl fluoride derivatives using density functional theory
|
Singh, Harjinder
|
|
|
35 |
4 |
p. 1113-1121
|
artikel
|
| 4 |
A molecular electron density theory study to understand intramolecular [3 + 2] cycloaddition reactions of azides and diazoalkanes
|
Mondal, Asmita
|
|
|
35 |
4 |
p. 1215-1227
|
artikel
|
| 5 |
Analysis of ion-ion interactions in the crystal structure of triazaphenalenium hexahydropyrimidopyrimidinium bistosylate
|
Royappa, A. Timothy
|
|
|
35 |
4 |
p. 1273-1288
|
artikel
|
| 6 |
A QSAR and similarity search based on 1,2-benzisothiazol-3-ones to identify potential new inhibitors of caspase-3
|
Santos, Paula Beatriz Jesus
|
|
|
35 |
4 |
p. 1289-1299
|
artikel
|
| 7 |
Chérif F. Matta, Lulu Huang, Lou Massa, Quantum crystallography
|
Hargittai, Istvan
|
|
|
35 |
4 |
p. 1341-1343
|
artikel
|
| 8 |
Comments on the review process
|
Hoffmann, Roald
|
|
|
35 |
4 |
p. 1037-1038
|
artikel
|
| 9 |
Crystallographic, thermal, and solid-state photoluminescent investigations of a di-benzoate ester modified benzoxazine dimer derivative
|
Suetrong, Natapol
|
|
|
35 |
4 |
p. 1173-1182
|
artikel
|
| 10 |
DFT investigation of physicochemical and antioxidant properties of fluorinated flavones
|
Saeidian, Hamid
|
|
|
35 |
4 |
p. 1199-1213
|
artikel
|
| 11 |
Does P and Se doping effect molecular properties of S,N-heteroacene?
|
Sarmah, Pubalee
|
|
|
35 |
4 |
p. 1085-1097
|
artikel
|
| 12 |
Dynamic stereochemistry at work: Configurational lability of nitrogen and sulfur atoms within a sulfonamide moiety as a cause of forming supramolecular diastereomers in crystals
|
Gerasimova, Daria P.
|
|
|
35 |
4 |
p. 1163-1172
|
artikel
|
| 13 |
Effects of atomic electronegativity of halogen on excited state reactional behaviors for 4-chloro-2-[1-(4-methoxy-phenyl)-4,5-diphenyl-1H-imidazol-2-yl]-phenol compound: a theoretical study
|
Li, Chaozheng
|
|
|
35 |
4 |
p. 1255-1262
|
artikel
|
| 14 |
Effects of graphene and thermoplastic elastomer on tailoring the bulk properties of asphaltenes: an exploration from classical and quantum simulations
|
Samanta, Pabitra Narayan
|
|
|
35 |
4 |
p. 1059-1073
|
artikel
|
| 15 |
Ingemar Ernberg, Göran Johansson, Tomas Lindbad, Joar Svanik, Göran Wendin, Quantum Physics and Life
|
Hargittai, Istvan
|
|
|
35 |
4 |
p. 1345-1347
|
artikel
|
| 16 |
In memoriam: Peter Politzer: A life to be truly celebrated
|
Murray, Jane S.
|
|
|
35 |
4 |
p. 1335-1340
|
artikel
|
| 17 |
José Elguero – an introduction and tribute
|
Hargittai, Istvan
|
|
|
35 |
4 |
p. 1049-1050
|
artikel
|
| 18 |
Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study
|
K, Karpagavalli
|
|
|
35 |
4 |
p. 1307-1333
|
artikel
|
| 19 |
Revealing conducting organic polymers’ interaction with cyanogen halides: DFT insights for enhanced gas sensing applications
|
Khanom, Urmi
|
|
|
35 |
4 |
p. 1263-1272
|
artikel
|
| 20 |
Seventy-three years riding heterocycles
|
Elguero, José
|
|
|
35 |
4 |
p. 1051-1057
|
artikel
|
| 21 |
Structural Chemistry, a brief memory
|
Liebman, Joel F.
|
|
|
35 |
4 |
p. 1035
|
artikel
|
| 22 |
Structure, vibrational characterization and DFT calculations of 1-(diaminomethylene)thiouron-1-ium 2,3-pyridinedicarboxylate
|
Janczak, Jan
|
|
|
35 |
4 |
p. 1183-1198
|
artikel
|
| 23 |
Syntheses, crystal structures, spectroscopic and thermal properties of 3D heteronuclear coordination polymers with 4-ethylpyridine and cyanide ligands
|
Kekeç, Seray
|
|
|
35 |
4 |
p. 1075-1083
|
artikel
|
| 24 |
Synthesis, crystal structure, Hirshfeld surface analysis, energy framework, NBO-NLO analysis of new ethyl 2-benzoyl-3,3-bis(methylthio)acrylate
|
Mohamed, Shaaban K.
|
|
|
35 |
4 |
p. 1099-1111
|
artikel
|
| 25 |
Synthesis, spectral characteristics and molecular structure of N-(1-(5-amino-1H-1,2,4-triazol-1-yl)-2,2,2-trichloroethyl)carboxamides
|
Pavlova, Valeriia V.
|
|
|
35 |
4 |
p. 1301-1306
|
artikel
|
| 26 |
Theoretical investigation of the structural stability and electronic properties of Cu13-xMx and Cu55-xMx (M = Ni, In, Sn, Sb, x = 1–12) nanoparticles: a DFT approach
|
Alotaibi, Norah O.
|
|
|
35 |
4 |
p. 1123-1139
|
artikel
|
| 27 |
Theoretical investigation on the effect of additional hydrogen bonded network on the ground state double proton transfer of 2-aminopyrazine-H2O compound
|
Zhang, Jing
|
|
|
35 |
4 |
p. 1229-1239
|
artikel
|
| 28 |
Thermodynamic transformations of entangled bulky organic monomers with long alkyl chains
|
Sato, Kiminori
|
|
|
35 |
4 |
p. 1155-1161
|
artikel
|
| 29 |
What is Life? – 80 years: from Erwin Schrödinger to Paul Nurse
|
Hargittai, Istvan
|
|
|
35 |
4 |
p. 1039-1047
|
artikel
|
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