| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study of CO oxidation on CuO1-x(111)
|
Yang, Bing-Xing
|
|
2015
|
21 |
8 |
p. 1-7
|
artikel
|
| 2 |
A new exploration of the addition reaction of the silylenoid H2SiLiF with ethylene
|
Zhang, Mingxia
|
|
2015
|
21 |
8 |
p. 1-7
|
artikel
|
| 3 |
Antiradical capacity of ommochromes
|
Romero, Yanet
|
|
2015
|
21 |
8 |
p. 1-8
|
artikel
|
| 4 |
Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH2 and Ge2CH2
|
Vogt-Geisse, Stefan
|
|
2015
|
21 |
8 |
p. 1-8
|
artikel
|
| 5 |
Computational design of enzyme–ligand binding using a combined energy function and deterministic sequence optimization algorithm
|
Tian, Ye
|
|
2015
|
21 |
8 |
p. 1-14
|
artikel
|
| 6 |
Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif
|
Morales-Quintana, Luis
|
|
2015
|
21 |
8 |
p. 1-10
|
artikel
|
| 7 |
Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment
|
Zhang, Mei
|
|
2015
|
21 |
8 |
p. 1-8
|
artikel
|
| 8 |
DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion
|
Han, Cheng
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 9 |
Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b′]difuran derivatives: simple yet effective strategy
|
Chaudhry, Aijaz Rasool
|
|
2015
|
21 |
8 |
p. 1-16
|
artikel
|
| 10 |
Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes
|
Pérez-González, Adriana
|
|
2015
|
21 |
8 |
p. 1-11
|
artikel
|
| 11 |
Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae
|
Li, Fengxue
|
|
2015
|
21 |
8 |
p. 1-13
|
artikel
|
| 12 |
G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table
|
Pereira, Douglas Henrique
|
|
2015
|
21 |
8 |
p. 1-7
|
artikel
|
| 13 |
π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et2NEMim][Tetz] ionic liquids
|
Du, Dongmei
|
|
2015
|
21 |
8 |
p. 1-10
|
artikel
|
| 14 |
Hydrogen abstraction mechanisms and reaction rates of toluene+NO3
|
Ma, Yongmei
|
|
2015
|
21 |
8 |
p. 1-12
|
artikel
|
| 15 |
In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity
|
Tomar, Jyoti Singh
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 16 |
Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F − I)
|
Li, Xinying
|
|
2015
|
21 |
8 |
p. 1-12
|
artikel
|
| 17 |
Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations
|
Fredj, A. Ben
|
|
2015
|
21 |
8 |
p. 1-14
|
artikel
|
| 18 |
Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin
|
Chen, Fangjin
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 19 |
Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu
|
Warrier, M.
|
|
2015
|
21 |
8 |
p. 1-10
|
artikel
|
| 20 |
Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis
|
Li, Wu
|
|
2015
|
21 |
8 |
p. 1-13
|
artikel
|
| 21 |
Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae
|
Shahverdi, Ahmad R.
|
|
2015
|
21 |
8 |
p. 1-12
|
artikel
|
| 22 |
Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine
|
Anota, E. Chigo
|
|
2015
|
21 |
8 |
p. 1-6
|
artikel
|
| 23 |
Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study
|
Desai, Mittal L.
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 24 |
Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells
|
Jin, Ruifa
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 25 |
Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine
|
Koyambo-Konzapa, Steve Jonathan
|
|
2015
|
21 |
8 |
p. 1-12
|
artikel
|
| 26 |
Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties
|
Chen, Sa
|
|
2015
|
21 |
8 |
p. 1-8
|
artikel
|
| 27 |
The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study
|
Zhao, Li
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 28 |
Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes
|
Wang, Fen
|
|
2015
|
21 |
8 |
p. 1-8
|
artikel
|
| 29 |
Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring
|
Wang, Tianyi
|
|
2015
|
21 |
8 |
p. 1-9
|
artikel
|
| 30 |
Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives
|
Huang, Huisheng
|
|
2015
|
21 |
8 |
p. 1-4
|
artikel
|
| 31 |
The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model
|
Rezende, Marcos Caroli
|
|
2015
|
21 |
8 |
p. 1-11
|
artikel
|
| 32 |
Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach
|
Dargent, D.
|
|
2015
|
21 |
8 |
p. 1-13
|
artikel
|
| 33 |
Universal short-range ab initio atom–atom potentials for interaction energy contributions with an optimal repulsion functional form
|
Konieczny, Jan K.
|
|
2015
|
21 |
8 |
p. 1-10
|
artikel
|
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