| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al)
|
Hou, Xiufang
|
|
|
26 |
10 |
|
artikel
|
| 2 |
Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study
|
Xiao, Minzhi
|
|
|
26 |
10 |
|
artikel
|
| 3 |
A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications
|
Bagheri Novir, Samaneh
|
|
|
26 |
10 |
|
artikel
|
| 4 |
Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study
|
Issa, Ali Abdullah
|
|
|
26 |
10 |
|
artikel
|
| 5 |
Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach
|
Gutiérrez, Alvaro
|
|
|
26 |
10 |
|
artikel
|
| 6 |
Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study
|
Nosheen, Bushra
|
|
|
26 |
10 |
|
artikel
|
| 7 |
Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol
|
Hema,
|
|
|
26 |
10 |
|
artikel
|
| 8 |
Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding
|
Zhang, Qihua
|
|
|
26 |
10 |
|
artikel
|
| 9 |
Computational study of the thermal decomposition of some oxypropenes
|
Ruiz, Pablo
|
|
|
26 |
10 |
|
artikel
|
| 10 |
Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study
|
Freindorf, Marek
|
|
|
26 |
10 |
|
artikel
|
| 11 |
Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts
|
Kovalenko, Andriy
|
|
|
26 |
10 |
|
artikel
|
| 12 |
DFT and molecular docking studies of self-assembly of sulfone analogues and graphene
|
Al-Otaibi, Jamelah S.
|
|
|
26 |
10 |
|
artikel
|
| 13 |
DFT calculation of hydrothermal mechanism on preparation of MoS2
|
Huang, He
|
|
|
26 |
10 |
|
artikel
|
| 14 |
Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island–like chains
|
Gutiérrez-Flores, Jorge
|
|
|
26 |
10 |
|
artikel
|
| 15 |
Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs’ applications
|
Deogratias, Geradius
|
|
|
26 |
10 |
|
artikel
|
| 16 |
Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study
|
Boucenina, Seddik
|
|
|
26 |
10 |
|
artikel
|
| 17 |
Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations
|
Bueno, Otto V. M.
|
|
|
26 |
10 |
|
artikel
|
| 18 |
First-principles studies of HF and HCl adsorption over graphene
|
Ran, Jiwei
|
|
|
26 |
10 |
|
artikel
|
| 19 |
Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs
|
Nikolić, Jelena Đurđević
|
|
|
26 |
10 |
|
artikel
|
| 20 |
In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus
|
Jamalpure, Snehal
|
|
|
26 |
10 |
|
artikel
|
| 21 |
Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities
|
Krawczyk, Przemysław
|
|
|
26 |
10 |
|
artikel
|
| 22 |
Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study
|
Civcir, Pervin Ünal
|
|
|
26 |
10 |
|
artikel
|
| 23 |
On polarization functions for Gaussian basis sets
|
Maringolo, Milena Palhares
|
|
|
26 |
10 |
|
artikel
|
| 24 |
Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs
|
Mahboobi, Tahereh
|
|
|
26 |
10 |
|
artikel
|
| 25 |
Probing the electronic structures and properties of neutral and charged FeSin(−1,0,+1) (n = 1–6) clusters using ccCA theory
|
Lu, Jun
|
|
|
26 |
10 |
|
artikel
|
| 26 |
PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids
|
Tao, Yunwen
|
|
|
26 |
10 |
|
artikel
|
| 27 |
Quasi-planar B36 boron cluster: a new potential basis for ammonia detection
|
Wang, Zhongqu
|
|
|
26 |
10 |
|
artikel
|
| 28 |
π–ring–hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules
|
Lü, Lei
|
|
|
26 |
10 |
|
artikel
|
| 29 |
Rotational spectrum simulations of asymmetric tops in an astrochemical context
|
Santos, Julia C.
|
|
|
26 |
10 |
|
artikel
|
| 30 |
Sensing and monitoring of edifenphos molecules based on the quantum chemical approach
|
Zhang, Jingyu
|
|
|
26 |
10 |
|
artikel
|
| 31 |
Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex
|
Barreto, Patricia R. P.
|
|
|
26 |
10 |
|
artikel
|
| 32 |
The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study
|
Doust Mohammadi, Mohsen
|
|
|
26 |
10 |
|
artikel
|
| 33 |
The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
|
Kuduk-Jaworska, Janina
|
|
|
26 |
10 |
|
artikel
|
| 34 |
The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations
|
Hong, Dan
|
|
|
26 |
10 |
|
artikel
|
| 35 |
Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen)
|
Li, Hui
|
|
|
26 |
10 |
|
artikel
|
| 36 |
Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis
|
Abbiche, Khalid
|
|
|
26 |
10 |
|
artikel
|
| 37 |
User-friendly interface for fast and easy construction of Dalton input files
|
Holk, Karin
|
|
|
26 |
10 |
|
artikel
|
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