| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides
|
Jasiński, Radomir
|
|
2016
|
23 |
1 |
p. 1-9
|
artikel
|
| 2 |
Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane
|
Sohlberg, Karl
|
|
2017
|
23 |
1 |
p. 1-10
|
artikel
|
| 3 |
A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbII complexes with sequestering ligands
|
Moncomble, Aurélien
|
|
2017
|
23 |
1 |
p. 1-13
|
artikel
|
| 4 |
A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes
|
Tognetti, Vincent
|
|
2016
|
23 |
1 |
p. 1-11
|
artikel
|
| 5 |
A theoretical study of the inhibition effect of PAMAM molecule on silica scale
|
Chen, Chunyu
|
|
2017
|
23 |
1 |
p. 1-6
|
artikel
|
| 6 |
Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets
|
Setoodeh, A. R.
|
|
2016
|
23 |
1 |
p. 1-9
|
artikel
|
| 7 |
Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer
|
Zhang, Jianchun
|
|
2016
|
23 |
1 |
p. 1-6
|
artikel
|
| 8 |
Comparative simulation study of chemical synthesis of functional DADNE material
|
Liu, Min Hsien
|
|
2016
|
23 |
1 |
p. 1-12
|
artikel
|
| 9 |
Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120
|
Andrianov, Alexander M.
|
|
2016
|
23 |
1 |
p. 1-13
|
artikel
|
| 10 |
DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin
|
Acar, Nursel
|
|
2016
|
23 |
1 |
p. 1-12
|
artikel
|
| 11 |
DFT study of water adsorption on lignite molecule surface
|
Gao, Zhengyang
|
|
2017
|
23 |
1 |
p. 1-19
|
artikel
|
| 12 |
DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate
|
Cheng, Yamei
|
|
2016
|
23 |
1 |
p. 1-8
|
artikel
|
| 13 |
Docking and molecular dynamics studies on triclosan derivatives binding to FabI
|
Yang, Xuyun
|
|
2017
|
23 |
1 |
p. 1-13
|
artikel
|
| 14 |
Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study
|
Wang, Fang
|
|
2017
|
23 |
1 |
p. 1-9
|
artikel
|
| 15 |
Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
|
Huang, Ying
|
|
2016
|
23 |
1 |
p. 1-12
|
artikel
|
| 16 |
How do halogen bonds (S–O⋯I, N–O⋯I and C–O⋯I) and halogen–halogen contacts (C–I⋯I–C, C–F⋯F–C) subsist in crystal structures? A quantum chemical insight
|
Pandiyan, B. Vijaya
|
|
2016
|
23 |
1 |
p. 1-22
|
artikel
|
| 17 |
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study
|
Kumar, Jitendra
|
|
2016
|
23 |
1 |
p. 1-19
|
artikel
|
| 18 |
Insight into electrostatic initiation of nitramine explosives
|
Tan, Bisheng
|
|
2016
|
23 |
1 |
p. 1-9
|
artikel
|
| 19 |
Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide
|
Valderrama, Alejandro
|
|
2016
|
23 |
1 |
p. 1-11
|
artikel
|
| 20 |
Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study
|
Meng, Qingxi
|
|
2016
|
23 |
1 |
p. 1-7
|
artikel
|
| 21 |
Methylenecyclopropene: local vision of the first 1B2 excited state
|
Racine, Julien
|
|
2017
|
23 |
1 |
p. 1-8
|
artikel
|
| 22 |
Modeling of low temperature adsorption of hydrogen in carbon nanopores
|
Rogacka, Justyna
|
|
2016
|
23 |
1 |
p. 1-7
|
artikel
|
| 23 |
Molecular dynamics study of nitrogen diffusion in nanocrystalline iron
|
Razmara, Naiyer
|
|
2016
|
23 |
1 |
p. 1-6
|
artikel
|
| 24 |
Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
|
Maia, Eduardo Habib Bechelane
|
|
2017
|
23 |
1 |
p. 1-11
|
artikel
|
| 25 |
Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis
|
S. Vilhena, Felipe de
|
|
2016
|
23 |
1 |
p. 1-8
|
artikel
|
| 26 |
Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation
|
LoftiKatooli, L.
|
|
2017
|
23 |
1 |
p. 1-13
|
artikel
|
| 27 |
SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches
|
Jankowski, Piotr
|
|
2016
|
23 |
1 |
p. 1-9
|
artikel
|
| 28 |
Simulation of NMR chemical shifts in heterocycles: a method evaluation
|
Buß, Alexander
|
|
2016
|
23 |
1 |
p. 1-11
|
artikel
|
| 29 |
Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF)
|
Zheng, Chunmei
|
|
2016
|
23 |
1 |
p. 1-11
|
artikel
|
| 30 |
Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules
|
Fodil, Rachida
|
|
2017
|
23 |
1 |
p. 1-10
|
artikel
|
| 31 |
Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics
|
Sui, Mingyue
|
|
2017
|
23 |
1 |
p. 1-8
|
artikel
|
| 32 |
Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation
|
Hang, Gui-yun
|
|
2017
|
23 |
1 |
p. 1-9
|
artikel
|
| 33 |
Well-defined linear Aun (n = 2–4) chains encapsulated in SWCNTs: a DFT study
|
Liu, Yiliang
|
|
2016
|
23 |
1 |
p. 1-7
|
artikel
|
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