| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule
|
Kozlowska, Mariana
|
|
2015
|
21 |
4 |
p. 1-11
|
artikel
|
| 2 |
Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations
|
Esmaili, Elham
|
|
2015
|
21 |
4 |
p. 1-15
|
artikel
|
| 3 |
A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A
|
Sobieraj, M.
|
|
2015
|
21 |
4 |
p. 1-14
|
artikel
|
| 4 |
Carborane tuning on iridium complexes: redox-switchable second-order NLO responses
|
Wang, Jiao
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 5 |
Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages
|
Zhang, Jianying
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 6 |
Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit
|
Tu, Wei Han
|
|
2015
|
21 |
4 |
p. 1-13
|
artikel
|
| 7 |
Computational study of missense mutations in phenylalanine hydroxylase
|
Réblová, Kamila
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 8 |
Conformational landscape and low lying excited states of imatinib
|
Vinţeler, Emil
|
|
2015
|
21 |
4 |
p. 1-13
|
artikel
|
| 9 |
Effect of collision energy on the reaction mechanism of C(3P) + OH(X2Π) → CO(X1Σ+) + H(2S)
|
Huang, Yanru
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 10 |
Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study
|
Fu, Haiyan
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 11 |
Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences
|
Ladjarafi, Abdelkader
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 12 |
Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study
|
Kaur, Harpreet
|
|
2015
|
21 |
4 |
p. 1-14
|
artikel
|
| 13 |
First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO
|
Bian, Liang
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 14 |
Hylleraas hydride binding energy: diatomic electron affinities
|
Chen, Edward S.
|
|
2015
|
21 |
4 |
p. 1-13
|
artikel
|
| 15 |
Influence of GHz electric fields on the mechanical properties of a microtubule
|
Setayandeh, S. S.
|
|
2015
|
21 |
4 |
p. 1-7
|
artikel
|
| 16 |
Insight into the substitution reactions of silylenoid H2SiLiF with GeH3X (X = F, Cl, Br): a theoretical study
|
Yan, Bingfei
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 17 |
In silico identification of novel kinase inhibitors by targeting B-Rafv660e from natural products database
|
Wang, Zi-jie
|
|
2015
|
21 |
4 |
p. 1-9
|
artikel
|
| 18 |
Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis
|
Sherlin, Durairaj
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 19 |
Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters
|
Nascimento, Rafael R. do
|
|
2015
|
21 |
4 |
p. 1-7
|
artikel
|
| 20 |
Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n = 0–19) and S2O32−(H2O)n (n = 0–16): an ab initio study
|
Rosas-García, Victor M.
|
|
2015
|
21 |
4 |
p. 1-9
|
artikel
|
| 21 |
Molecular dynamics simulation and conformational analysis of some catalytically active peptides
|
Honarparvar, Bahareh
|
|
2015
|
21 |
4 |
p. 1-12
|
artikel
|
| 22 |
Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2
|
Czeleń, Przemysław
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 23 |
New insights into the insertion reactions of germylenoid H2GeLiF with RH (R = F, OH, NH2)
|
Yan, Bingfei
|
|
2015
|
21 |
4 |
p. 1-6
|
artikel
|
| 24 |
Pressure-imposed changes of benzoic acid crystals
|
Cysewski, Piotr
|
|
2015
|
21 |
4 |
p. 1-11
|
artikel
|
| 25 |
Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study
|
Yadava, Umesh
|
|
2015
|
21 |
4 |
p. 1-13
|
artikel
|
| 26 |
Reactivity indices for natural bond orbitals: a new methodology
|
Sánchez-Márquez, Jesús
|
|
2015
|
21 |
4 |
p. 1-11
|
artikel
|
| 27 |
Relative stabilities of HCl•H2SO4•HNO3 aggregates in polar stratospheric clouds
|
Verdes, Marian
|
|
2015
|
21 |
4 |
p. 1-22
|
artikel
|
| 28 |
Symmetric nested complexes of fullerenes
|
Mar, Naveicy
|
|
2015
|
21 |
4 |
p. 1-7
|
artikel
|
| 29 |
The DFT local reactivity descriptors of α-tocopherol
|
Fabijanić, Ivana
|
|
2015
|
21 |
4 |
p. 1-7
|
artikel
|
| 30 |
The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study
|
Zhang, Pu-pu
|
|
2015
|
21 |
4 |
p. 1-7
|
artikel
|
| 31 |
The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)
|
Oliveira, Boaz G.
|
|
2015
|
21 |
4 |
p. 1-11
|
artikel
|
| 32 |
The N2O activation by Rh5 clusters. A quantum chemistry study
|
Olvera-Neria, Oscar
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 33 |
Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CF3CF2CH(O•)OCH3/CF3CF2CH2OCH2O•)
|
Bhattacharjee, Debajyoti
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 34 |
Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube
|
Esrafili, Mehdi D.
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 35 |
Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative
|
Nemati, Maryam
|
|
2015
|
21 |
4 |
p. 1-10
|
artikel
|
| 36 |
Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide
|
Jarwal, Nisha
|
|
2015
|
21 |
4 |
p. 1-8
|
artikel
|
| 37 |
Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H2O)n heteroclusters
|
Ripoll, Juan D.
|
|
2015
|
21 |
4 |
p. 1-13
|
artikel
|
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