| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acids
|
Kumar, N. V. Suresh
|
|
2016
|
22 |
6 |
p. 1-7
|
artikel
|
| 2 |
Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding
|
Ginex, Tiziana
|
|
2016
|
22 |
6 |
p. 1-15
|
artikel
|
| 3 |
Cage-like B40+: a perfect borospherene monocation
|
Li, Hai-Ru
|
|
2016
|
22 |
6 |
p. 1-6
|
artikel
|
| 4 |
Computational approaches to find the active binding sites of biological targets against busulfan
|
Karthick, T.
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 5 |
Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers
|
Terracina, Jacob J.
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 6 |
Computer-aided rational design of novel EBF analogues with an aromatic ring
|
Wang, Shanshan
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 7 |
Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening
|
Guo, Rong
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 8 |
Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study
|
Biswas, Abul Kalam
|
|
2016
|
22 |
6 |
p. 1-12
|
artikel
|
| 9 |
First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters
|
Song, Zhenjun
|
|
2016
|
22 |
6 |
p. 1-10
|
artikel
|
| 10 |
Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation
|
Dar, Tajwar
|
|
2016
|
22 |
6 |
p. 1-8
|
artikel
|
| 11 |
Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds
|
Geng, Bing
|
|
2016
|
22 |
6 |
p. 1-7
|
artikel
|
| 12 |
Hydrogenated superalkalis and their possible applications
|
Srivastava, Ambrish Kumar
|
|
2016
|
22 |
6 |
p. 1-6
|
artikel
|
| 13 |
Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods
|
Svoboda, Jan
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 14 |
pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations
|
Dong, Jun
|
|
2016
|
22 |
6 |
p. 1-12
|
artikel
|
| 15 |
Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study
|
Czeleń, Przemysław
|
|
2016
|
22 |
6 |
p. 1-7
|
artikel
|
| 16 |
QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme
|
Mu, Xia
|
|
2016
|
22 |
6 |
p. 1-12
|
artikel
|
| 17 |
Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors
|
Shi, Rongwei
|
|
2016
|
22 |
6 |
p. 1-13
|
artikel
|
| 18 |
Reaction electronic flux and its role in DNA intramolecular proton transfers
|
Durán, Rocío
|
|
2016
|
22 |
6 |
p. 1-10
|
artikel
|
| 19 |
Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study
|
Krawczyk, Przemysław
|
|
2016
|
22 |
6 |
p. 1-11
|
artikel
|
| 20 |
Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution
|
Jeliński, Tomasz
|
|
2016
|
22 |
6 |
p. 1-10
|
artikel
|
| 21 |
The nature of inter- and intramolecular interactions in F2OXe…HX (X= F, Cl, Br, I) complexes
|
Makarewicz, Emilia
|
|
2016
|
22 |
6 |
p. 1-11
|
artikel
|
| 22 |
Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential
|
Feng, Rui-zhi
|
|
2016
|
22 |
6 |
p. 1-14
|
artikel
|
| 23 |
Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF)
|
Zheng, Chunmei
|
|
2016
|
22 |
6 |
p. 1-9
|
artikel
|
| 24 |
Theoretical study of the structures and first hyperpolarizabilities of C60Cln and Li@C60Cln (n = 4, 6, 8, 10)
|
Song, Yao-Dong
|
|
2016
|
22 |
6 |
p. 1-10
|
artikel
|
| 25 |
Theoretical study on the substitution reactions of the germylenoid H2GeLiF with SiH3X (X = F, Cl, Br)
|
Zhang, Gongxiao
|
|
2016
|
22 |
6 |
p. 1-7
|
artikel
|
| 26 |
The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study
|
Shokuhi Rad, Ali
|
|
2016
|
22 |
6 |
p. 1-8
|
artikel
|
| 27 |
Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study
|
Zhou, Xinming
|
|
2016
|
22 |
6 |
p. 1-11
|
artikel
|
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