| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2
|
Ma, Shanshan
|
|
|
27 |
2 |
|
artikel
|
| 2 |
A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor
|
Santos, Kelton L. B.
|
|
|
27 |
2 |
|
artikel
|
| 3 |
A computational study on the interactions between a layered imine-based COF structure and selected anticancer drugs
|
Ghadari, Rahim
|
|
|
27 |
2 |
|
artikel
|
| 4 |
A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene
|
Chen, Tao
|
|
|
27 |
2 |
|
artikel
|
| 5 |
A DFT study on the adsorption of DNA nucleobases on the C3N nanotubes as a sequencer
|
Zhao, Jie
|
|
|
27 |
2 |
|
artikel
|
| 6 |
A DFT study on the adsorption of nucleobases with Au20
|
Zhou, Shengqiang
|
|
|
27 |
2 |
|
artikel
|
| 7 |
Ag (111) surface for ambient electrolysis of nitrogen to ammonia
|
Huo, Jin-Rong
|
|
|
27 |
2 |
|
artikel
|
| 8 |
A new isostructural halogenated chalcone with optical properties
|
Ludovico, Gabriela S.
|
|
|
27 |
2 |
|
artikel
|
| 9 |
A probable means to an end: exploring P131 pharmacophoric scaffold to identify potential inhibitors of Cryptosporidium parvum inosine monophosphate dehydrogenase
|
Omolabi, Kehinde F.
|
|
|
27 |
2 |
|
artikel
|
| 10 |
Atomic structure and electrical property of ionic liquids at the MoS2 electrode with varying interlayer spacing
|
Wang, Meichen
|
|
|
27 |
2 |
|
artikel
|
| 11 |
Carbon and germanium nanocages as anode electrodes in sodium-ion and potassium-ion batteries
|
Wang, Jianfeng
|
|
|
27 |
2 |
|
artikel
|
| 12 |
CHARMM force field generation for a cationic thiophene oligomer with ffTK
|
Kıbrıs, Erman
|
|
|
27 |
2 |
|
artikel
|
| 13 |
Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”
|
Liu, Zeyu
|
|
|
27 |
2 |
|
artikel
|
| 14 |
Comparative modelling unravels the structural features of eukaryotic TCTP implicated in its multifunctional properties: an in silico approach
|
Kumar, Rakesh
|
|
|
27 |
2 |
|
artikel
|
| 15 |
Computational development and validation of a representative MDI-BDO–based polyurethane hard segment model
|
Karunarathna, Baggya
|
|
|
27 |
2 |
|
artikel
|
| 16 |
Computational studies of polyurethanases from Pseudomonas
|
do Canto, Vanessa Petry
|
|
|
27 |
2 |
|
artikel
|
| 17 |
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)
|
Asif, Qurat ul Ain
|
|
|
27 |
2 |
|
artikel
|
| 18 |
Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models
|
Lata, Suman
|
|
|
27 |
2 |
|
artikel
|
| 19 |
Correction to: An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds
|
Sarwan, Madhu
|
|
|
27 |
2 |
|
artikel
|
| 20 |
DFT study of structural and electronic properties of 1,4-diarylcyclopenta[d] pyridazines and oxazines for non-linear optical applications
|
Wild, Steven
|
|
|
27 |
2 |
|
artikel
|
| 21 |
Effectiveness of coarse graining degree and speedup on the dynamic properties of homopolymer
|
Liao, Lijuan
|
|
|
27 |
2 |
|
artikel
|
| 22 |
Effect of ortho- and para-chlorine substitution on hydroxychlorochalcone
|
Costa, Rogério F.
|
|
|
27 |
2 |
|
artikel
|
| 23 |
Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study
|
Nitika,
|
|
|
27 |
2 |
|
artikel
|
| 24 |
External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene
|
Srivastava, Ambrish Kumar
|
|
|
27 |
2 |
|
artikel
|
| 25 |
Hexa-cata-hexabenzocoronene nanographene as a promising anode material for Mg-ion batteries
|
Hashemzadeh, Behlol
|
|
|
27 |
2 |
|
artikel
|
| 26 |
Identification of new BACE1 inhibitors for treating Alzheimer’s disease
|
Kushwaha, Pragya
|
|
|
27 |
2 |
|
artikel
|
| 27 |
Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm
|
Dey, Debarati
|
|
|
27 |
2 |
|
artikel
|
| 28 |
In silico profiling and structural insights of zinc metal ion on O6-methylguanine methyl transferase and its interactions using molecular dynamics approach
|
Gharouni, Marzieh
|
|
|
27 |
2 |
|
artikel
|
| 29 |
Mechanistic study of L-6-hydroxynicotine oxidase by DFT and ONIOM methods
|
Yildiz, Ibrahim
|
|
|
27 |
2 |
|
artikel
|
| 30 |
Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues
|
Frigori, Rafael B.
|
|
|
27 |
2 |
|
artikel
|
| 31 |
Molecular dynamics study of in silico mutations in the auto-inhibitory loop of human endothelial nitric oxide synthase FMN sub-domain
|
Preethi, D.
|
|
|
27 |
2 |
|
artikel
|
| 32 |
819 molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach
|
Morgon, Nelson H.
|
|
|
27 |
2 |
|
artikel
|
| 33 |
Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques
|
Vishwakarma, Keerti
|
|
|
27 |
2 |
|
artikel
|
| 34 |
Molecular polarizabilities of some energetic compounds
|
Tan, Bisheng
|
|
|
27 |
2 |
|
artikel
|
| 35 |
Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td)
|
Khamatgalimov, Ayrat R.
|
|
|
27 |
2 |
|
artikel
|
| 36 |
Probabilistic divergence of a template-based modelling methodology from the ideal protocol
|
Runthala, Ashish
|
|
|
27 |
2 |
|
artikel
|
| 37 |
Quantum chemical study of gas-phase reactions of isoprene with OH radicals producing highly oxidised second-generation products
|
Verma, Anand Mohan
|
|
|
27 |
2 |
|
artikel
|
| 38 |
Role of water in the determination of protonation states of titratable residues
|
Zia, Syeda Rehana
|
|
|
27 |
2 |
|
artikel
|
| 39 |
Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation
|
Taheri, Zahra
|
|
|
27 |
2 |
|
artikel
|
| 40 |
Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet
|
Yuan, Jingjing
|
|
|
27 |
2 |
|
artikel
|
| 41 |
Targeting ebola virus VP40 protein through novel inhibitors: exploring the structural and dynamic perspectives on molecular landscapes
|
Khan, Shama
|
|
|
27 |
2 |
|
artikel
|
| 42 |
The effect of an electric field on ion separation and water desalination using molecular dynamics simulations
|
Rikhtehgaran, Samaneh
|
|
|
27 |
2 |
|
artikel
|
| 43 |
The effect of external electric field and metal impurities on the interaction of HF and boraphene: a computational study
|
Arabieh, Masoud
|
|
|
27 |
2 |
|
artikel
|
| 44 |
Theoretical investigations about the effect of electron-withdrawing groups on proprieties of A-π-D-π-A type small molecules donor for organic solar cells
|
Samaher, Chebil
|
|
|
27 |
2 |
|
artikel
|
| 45 |
Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide
|
Guan, Yulei
|
|
|
27 |
2 |
|
artikel
|
| 46 |
Theoretical study of effects of introducing varying linkages into bis-triazoles on energetic performance
|
Wu, Jinting
|
|
|
27 |
2 |
|
artikel
|
| 47 |
Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative
|
Song, Yao-Dong
|
|
|
27 |
2 |
|
artikel
|
| 48 |
Theoretical study on water adsorption and dissociation on the nickel surfaces
|
Hou, Xuejie
|
|
|
27 |
2 |
|
artikel
|
| 49 |
To inquire the effects of different geometric electrodes on current characteristics of C24 fullerene molecular junction
|
Kaur, Navneet
|
|
|
27 |
2 |
|
artikel
|
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