| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
An NMR and DFT investigation on the interconversion of 9-substituented-N6-hydrazone-8-azaadenine derivatives: proton migration or conformational isomerization?
|
Fan, Qiangwen
|
|
2018
|
29 |
3 |
p. 871-879
|
article
|
| 2 |
A quantum chemical study of the interactions of uracil as a constituent of ribonucleic acid (RNA) with thiazolidinedione and rhodanine bioactive molecules: an insight into energetic and structural features
|
Khalili, Behzad
|
|
2017
|
29 |
3 |
p. 681-702
|
article
|
| 3 |
Computational study of the thermal decomposition and the thermochemistry of allyl ethers and allyl sulfides
|
Aristizabal, Lucía
|
|
2018
|
29 |
3 |
p. 897-907
|
article
|
| 4 |
3-Cyclopropyl-1,2-dimethyldiaziridine: synthesis and study of molecular structure by gas electron diffraction method
|
Altova, Ekaterina P.
|
|
2018
|
29 |
3 |
p. 815-822
|
article
|
| 5 |
Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach
|
Mirchi, Ali
|
|
2018
|
29 |
3 |
p. 765-775
|
article
|
| 6 |
Hydrides, alkalides, and halides of calcium metal chain: electronic structure and NLO property
|
Banerjee, Paramita
|
|
2018
|
29 |
3 |
p. 859-870
|
article
|
| 7 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 1–2) and the discipline
|
Ponikvar-Svet, Maja
|
|
2018
|
29 |
3 |
p. 947-955
|
article
|
| 8 |
Molecular dynamics simulation study reveals polar nature of pathogenic mutations responsible for stabilizing active conformation of kinase domain in leucine-rich repeat kinase II
|
Bhayye, Sagar S.
|
|
2017
|
29 |
3 |
p. 657-666
|
article
|
| 9 |
Molecular structures of metal macrocyclic compounds with nitrogen, oxygen, and sulfur atoms in macrocycles arising in “self-assembly” processes: quantum-chemical modeling
|
Mikhailov, O. V.
|
|
2018
|
29 |
3 |
p. 777-802
|
article
|
| 10 |
Novel X- and Y-substituted heterofullerenes X4Y4C12 developed from the nanocage C20, where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT
|
Koohi, Maryam
|
|
2018
|
29 |
3 |
p. 909-920
|
article
|
| 11 |
Potential application of doped hexa-peri-hexabenzocoronene as NH3 gas sensor: a computational investigation
|
Javadi, Nabi
|
|
2018
|
29 |
3 |
p. 929-935
|
article
|
| 12 |
Reactivity indexes of antioxidant molecules from Rosmarinus officinalis
|
Hernandez, D. Alejandro
|
|
2017
|
29 |
3 |
p. 741-751
|
article
|
| 13 |
Searching for a new family of modified CL-20 cage derivatives with high energy and low sensitivity
|
Jiao, Yue
|
|
2017
|
29 |
3 |
p. 837-845
|
article
|
| 14 |
Self-assembly mechanism based on charge density topological interaction energies
|
Dziuk, Błażej
|
|
2017
|
29 |
3 |
p. 703-713
|
article
|
| 15 |
Solvent impact on the planarity and aromaticity of free and monohydrated zinc phthalocyanine: a theoretical study
|
Gajda, Łukasz
|
|
2017
|
29 |
3 |
p. 667-679
|
article
|
| 16 |
Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection
|
Appell, Michael
|
|
2017
|
29 |
3 |
p. 715-723
|
article
|
| 17 |
Stability and possible multiple metal-metal bonding in tetranuclear sandwich complexes of cyclooctatetraene ligand
|
Zouchoune, Bachir
|
|
2018
|
29 |
3 |
p. 937-945
|
article
|
| 18 |
Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry
|
Dakkouri, Marwan
|
|
2018
|
29 |
3 |
p. 823-835
|
article
|
| 19 |
Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation
|
Naili, Noura
|
|
2017
|
29 |
3 |
p. 725-739
|
article
|
| 20 |
Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis
|
Badhani, Bharti
|
|
2017
|
29 |
3 |
p. 753-763
|
article
|
| 21 |
The influence of the negative hyperconjugation is relevant for the analysis of the π-π* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?
|
Orenha, Renato P.
|
|
2018
|
29 |
3 |
p. 847-857
|
article
|
| 22 |
Theoretical analysis of tautomerization of succinimide and analogous compounds: insights from DFT approach
|
Sarkar, Subhendu
|
|
2018
|
29 |
3 |
p. 881-896
|
article
|
| 23 |
The structure of tris(chloromethyl)amine in the gas phase using quantum chemical calculations and gas electron diffraction and as a solid and melt using Raman spectroscopy
|
Rankine, Conor D.
|
|
2018
|
29 |
3 |
p. 803-813
|
article
|
| 24 |
Trends in bond dissociation energies of brominated flame retardants from density functional theory
|
Maftei, Dan
|
|
2018
|
29 |
3 |
p. 921-927
|
article
|
Journal description