| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2–DMF complex
|
Fedorova, Irina V.
|
|
2017
|
23 |
8 |
p. 1-7
|
artikel
|
| 2 |
A computational study of ANTA and NTO derivatives
|
Moxnes, John F.
|
|
2017
|
23 |
8 |
p. 1-8
|
artikel
|
| 3 |
A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol
|
Zheng, Yan-Zhen
|
|
2017
|
23 |
8 |
p. 1-9
|
artikel
|
| 4 |
A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs
|
Villegas-Escobar, Nery
|
|
2017
|
23 |
8 |
p. 1-10
|
artikel
|
| 5 |
An evaluation of the reliability of the characterization of the porous structure of activated carbons based on incomplete nitrogen adsorption isotherms
|
Kwiatkowski, Mirosław
|
|
2017
|
23 |
8 |
p. 1-7
|
artikel
|
| 6 |
A novel method for constructing continuous intrinsic surfaces of nanoparticles
|
Allen, Daniel T.
|
|
2017
|
23 |
8 |
p. 1-11
|
artikel
|
| 7 |
Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density
|
Li, Qing
|
|
2017
|
23 |
8 |
p. 1-5
|
artikel
|
| 8 |
Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster
|
Vorontsov, Alexander V.
|
|
2017
|
23 |
8 |
p. 1-12
|
artikel
|
| 9 |
Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN)
|
Liu, Min-Hsien
|
|
2017
|
23 |
8 |
p. 1-15
|
artikel
|
| 10 |
Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study
|
Miranda-Quintana, Ramón Alain
|
|
2017
|
23 |
8 |
p. 1-15
|
artikel
|
| 11 |
Controlling activation barrier by carbon nanotubes as nano-chemical reactors
|
Méjri, Alia
|
|
2017
|
23 |
8 |
p. 1-7
|
artikel
|
| 12 |
Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons
|
Senturk, Ahmet Emin
|
|
2017
|
23 |
8 |
p. 1-11
|
artikel
|
| 13 |
Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn–C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study
|
Hou, Jianhua
|
|
2017
|
23 |
8 |
p. 1-7
|
artikel
|
| 14 |
Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations
|
Ramanantoanina, Harry
|
|
2017
|
23 |
8 |
p. 1-10
|
artikel
|
| 15 |
Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study
|
Ramjauny, S. U. A.
|
|
2017
|
23 |
8 |
p. 1-9
|
artikel
|
| 16 |
Inhibition mechanism of CDK-2 and GSK-3β by a sulfamoylphenyl derivative of indoline—a molecular dynamics study
|
Czeleń, Przemysław
|
|
2017
|
23 |
8 |
p. 1-11
|
artikel
|
| 17 |
Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2
|
Lu, Bo
|
|
2017
|
23 |
8 |
p. 1-7
|
artikel
|
| 18 |
Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer’s disease
|
Kumar, Akhil
|
|
2017
|
23 |
8 |
p. 1-16
|
artikel
|
| 19 |
Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach
|
Kundu, Sangeeta
|
|
2017
|
23 |
8 |
p. 1-10
|
artikel
|
| 20 |
Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine
|
Tamuliene, Jelena
|
|
2017
|
23 |
8 |
p. 1-6
|
artikel
|
| 21 |
Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives
|
Naumov, Vladimir S.
|
|
2017
|
23 |
8 |
p. 1-15
|
artikel
|
| 22 |
Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations
|
Sun, Jiachen
|
|
2017
|
23 |
8 |
p. 1-11
|
artikel
|
| 23 |
Prediction of the lowest charge-transfer excited-state energy at the donor–acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn–Sham functionals
|
Zheng, Shaohui
|
|
2017
|
23 |
8 |
p. 1-6
|
artikel
|
| 24 |
Probing the binding affinities of imipenem and ertapenem for outer membrane carboxylate channel D1 (OccD1) from P. aeruginosa: simulation studies
|
Somboon, Kamolrat
|
|
2017
|
23 |
8 |
p. 1-9
|
artikel
|
| 25 |
Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme
|
Karan, Sumita
|
|
2017
|
23 |
8 |
p. 1-11
|
artikel
|
| 26 |
The DFT-NEGF scrutiny of doped fullerene junctions
|
Kaur, Milanpreet
|
|
2017
|
23 |
8 |
p. 1-12
|
artikel
|
| 27 |
The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study
|
Hashemzadeh, Hassan
|
|
2017
|
23 |
8 |
p. 1-10
|
artikel
|
| 28 |
Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex
|
Meng, Rui-hong
|
|
2017
|
23 |
8 |
p. 1-14
|
artikel
|
| 29 |
Thermodynamic DFT analysis of natural gas
|
Neto, Abel F. G.
|
|
2017
|
23 |
8 |
p. 1-12
|
artikel
|
| 30 |
Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study
|
Cheng, Na
|
|
2017
|
23 |
8 |
p. 1-12
|
artikel
|
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