| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Active site binding modes of inhibitors of Staphylococcus aureus mevalonate diphosphate decarboxylase from docking and molecular dynamics simulations
|
Addo, James K.
|
|
2015
|
22 |
1 |
p. 1-18
|
artikel
|
| 2 |
A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis
|
Melissen, Sigismund T. A. G.
|
|
2015
|
22 |
1 |
p. 1-14
|
artikel
|
| 3 |
A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite
|
Ji, Xiangfei
|
|
2016
|
22 |
1 |
p. 1-9
|
artikel
|
| 4 |
An insight into the interaction of L-proline with the transition metal cations Fe2+, Co2+, Ni2+: a gas phase theoretical study
|
Khalili, Behzad
|
|
2015
|
22 |
1 |
p. 1-10
|
artikel
|
| 5 |
A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation–molecule complexes, XCH+–N2 (X = O, S)
|
Begum, Samiyara
|
|
2015
|
22 |
1 |
p. 1-14
|
artikel
|
| 6 |
Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS
|
Liu, H. Y.
|
|
2015
|
22 |
1 |
p. 1-9
|
artikel
|
| 7 |
Computational benchmark for calculation of silane and siloxane thermochemistry
|
Cypryk, Marek
|
|
2016
|
22 |
1 |
p. 1-19
|
artikel
|
| 8 |
Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures
|
Huang, Shuang
|
|
2016
|
22 |
1 |
p. 1-15
|
artikel
|
| 9 |
Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics
|
Kulczycka-Mierzejewska, Katarzyna
|
|
2015
|
22 |
1 |
p. 1-11
|
artikel
|
| 10 |
Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes
|
Zhao, Qiang
|
|
2015
|
22 |
1 |
p. 1-7
|
artikel
|
| 11 |
DFT investigation on dihydrogen-bonded amine-borane complexes
|
Yan, Shihai
|
|
2015
|
22 |
1 |
p. 1-10
|
artikel
|
| 12 |
DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding
|
Ignatyev, Igor S.
|
|
2015
|
22 |
1 |
p. 1-14
|
artikel
|
| 13 |
Empirical correction for PM7 band gaps of transition-metal oxides
|
Liu, Xiang
|
|
2016
|
22 |
1 |
p. 1-10
|
artikel
|
| 14 |
Evidence supporting a critical contribution of intrinsically disordered regions to the biochemical behavior of full-length human HP1γ
|
Velez, Gabriel
|
|
2015
|
22 |
1 |
p. 1-17
|
artikel
|
| 15 |
How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene
|
Song, Yao-Dong
|
|
2016
|
22 |
1 |
p. 1-8
|
artikel
|
| 16 |
Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells
|
Inostroza, Natalia
|
|
2016
|
22 |
1 |
p. 1-7
|
artikel
|
| 17 |
Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions
|
Vosmeer, C. Ruben
|
|
2016
|
22 |
1 |
p. 1-8
|
artikel
|
| 18 |
Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors
|
Schilling, Roman
|
|
2016
|
22 |
1 |
p. 1-9
|
artikel
|
| 19 |
Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations
|
Chang, H. H.
|
|
2016
|
22 |
1 |
p. 1-15
|
artikel
|
| 20 |
Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein
|
Tang, Hsin-Chieh
|
|
2016
|
22 |
1 |
p. 1-15
|
artikel
|
| 21 |
Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicals
|
Yan, Liu
|
|
2016
|
22 |
1 |
p. 1-8
|
artikel
|
| 22 |
Molecular assembly of lethal factor enzyme and pre-pore heptameric protective antigen in early stage of translocation
|
Alisaraie, Laleh
|
|
2015
|
22 |
1 |
p. 1-12
|
artikel
|
| 23 |
On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations
|
Rouhi, S.
|
|
2016
|
22 |
1 |
p. 1-11
|
artikel
|
| 24 |
On the properties of Se ⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction
|
Zhou, Fangfang
|
|
2016
|
22 |
1 |
p. 1-11
|
artikel
|
| 25 |
Periodic density functional theory study of the high-pressure behavior of crystalline l-serine-l-ascorbic acid
|
Chen, Limin
|
|
2015
|
22 |
1 |
p. 1-11
|
artikel
|
| 26 |
Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores
|
Welch, William R. W.
|
|
2016
|
22 |
1 |
p. 1-9
|
artikel
|
| 27 |
Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit
|
Buczek, Aneta
|
|
2016
|
22 |
1 |
p. 1-10
|
artikel
|
| 28 |
Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants
|
Tou, Weng Ieong
|
|
2015
|
22 |
1 |
p. 1-12
|
artikel
|
| 29 |
Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms
|
Valderrama, Alejandro
|
|
2016
|
22 |
1 |
p. 1-9
|
artikel
|
| 30 |
Solvation of the morpholinium cation in acetonitrile. Effect of an anion
|
Chaban, Vitaly V.
|
|
2015
|
22 |
1 |
p. 1-8
|
artikel
|
| 31 |
Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules
|
Méndez-Bermúdez, Jose G.
|
|
2016
|
22 |
1 |
p. 1-9
|
artikel
|
| 32 |
Structural signatures of DRD4 mutants revealed using molecular dynamics simulations: Implications for drug targeting
|
Jatana, Nidhi
|
|
2015
|
22 |
1 |
p. 1-13
|
artikel
|
| 33 |
Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)+ (X, Y=H, F, Cl, Br, NH2, CH3, OH)
|
Ji, Li Fei
|
|
2015
|
22 |
1 |
p. 1-9
|
artikel
|
| 34 |
The effect of Li doping on the nonlinear optical properties of [2.2]paracyclophane
|
Sun, Gang
|
|
2015
|
22 |
1 |
p. 1-5
|
artikel
|
| 35 |
Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications
|
Liu, Xiaorui
|
|
2015
|
22 |
1 |
p. 1-11
|
artikel
|
| 36 |
Theoretical studies of the role of C-terminal cysteines in the process of S-nitrosylation of human Src kinases
|
Andre, Fernanda R.
|
|
2016
|
22 |
1 |
p. 1-10
|
artikel
|
| 37 |
Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes
|
Liu, Ming-Xiu
|
|
2015
|
22 |
1 |
p. 1-7
|
artikel
|
| 38 |
Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates
|
Chang, Dehui
|
|
2015
|
22 |
1 |
p. 1-7
|
artikel
|
| 39 |
The sphere-in-contact model of carbon materials
|
Zeinalipour-Yazdi, Constantinos D.
|
|
2016
|
22 |
1 |
p. 1-7
|
artikel
|
| 40 |
The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions
|
Sredojević, Dušan N.
|
|
2015
|
22 |
1 |
p. 1-9
|
artikel
|
| 41 |
Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation
|
Ren, Xue-Feng
|
|
2015
|
22 |
1 |
p. 1-9
|
artikel
|
| 42 |
Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study
|
Qian, Wen
|
|
2015
|
22 |
1 |
p. 1-7
|
artikel
|
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