| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Adsorption of Ca on borophene for potential anode for Ca-ion batteries
|
Li, Xian
|
|
|
29 |
10 |
|
artikel
|
| 2 |
Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations
|
Mert, Humeyra
|
|
|
29 |
10 |
|
artikel
|
| 3 |
Analysis molecular design of novel D-A-Di-A-D conjugated compounds for high-efficiency organic solar cells
|
EL Mhamedi, Imane
|
|
|
29 |
10 |
|
artikel
|
| 4 |
A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin
|
Sales, Thaís A.
|
|
|
29 |
10 |
|
artikel
|
| 5 |
Better performance of Hartree–Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issues
|
Sitha, Sanyasi
|
|
|
29 |
10 |
|
artikel
|
| 6 |
Borophene as an carrier for mercaptopurine drug: electronic study via density‐functional theory computations
|
Li, Wei
|
|
|
29 |
10 |
|
artikel
|
| 7 |
Correction to: Identification of potential RapJ hits as sporulation pathway inducer candidates in Bacillus coagulans via structure-based virtual screening and molecular dynamics simulation studies
|
Mirmajidi, Seyedeh Habibeh
|
|
|
29 |
10 |
|
artikel
|
| 8 |
Density functional theory studies on properties of cluster ConMoS (n=1 ~ 5): interatomic interactions, electronic properties, frontier orbitals
|
Wang, Zhi-yao
|
|
|
29 |
10 |
|
artikel
|
| 9 |
Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating
|
Chen, Weihua
|
|
|
29 |
10 |
|
artikel
|
| 10 |
Electronic structure and photophysical properties of some promising organic molecules for organic solar cells
|
Uzun, Kübra Karaoğlu
|
|
|
29 |
10 |
|
artikel
|
| 11 |
Electronic structure, theoretical power conversion efficiency, and thermoelectric properties of bismuth-based alkaline earth antiperovskites
|
Rani, Upasana
|
|
|
29 |
10 |
|
artikel
|
| 12 |
Examining O2 adsorption on pristine and defective popgraphene sheets: A DFT study
|
Martins, David A. F.
|
|
|
29 |
10 |
|
artikel
|
| 13 |
Experimental and theoretical study of the cytosine tautomerism through excited states
|
Cherneva, Tsvetina D.
|
|
|
29 |
10 |
|
artikel
|
| 14 |
First-principles study on α/β/γ-FeB6 monolayers as potential gas sensor for H2S and SO2
|
Wang, Chao
|
|
|
29 |
10 |
|
artikel
|
| 15 |
Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approach
|
Aleem, Aqsa
|
|
|
29 |
10 |
|
artikel
|
| 16 |
Information theory and thermodynamic properties of diatomic molecules using molecular potential
|
Onyeaju, M. C.
|
|
|
29 |
10 |
|
artikel
|
| 17 |
Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysis
|
Cruz, Állefe Barbosa
|
|
|
29 |
10 |
|
artikel
|
| 18 |
Miniature physical sphere-in-contact models of heterogeneous catalysts and metal nanoparticles
|
Zeinalipour-Yazdi, Constantinos D.
|
|
|
29 |
10 |
|
artikel
|
| 19 |
N-Nitrosamine sensing properties of novel penta-silicane nanosheets—a first-principles outlook
|
Nagarajan, V.
|
|
|
29 |
10 |
|
artikel
|
| 20 |
On the CO2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study
|
Santos, Emanuel J. A.
|
|
|
29 |
10 |
|
artikel
|
| 21 |
Prediction of control temperature and emergency temperature of monadic/binary aromatic nitro compounds by quantitative structure-property relationship: correlation study of self-accelerating decomposition temperature in thermal hazard assessment
|
Qin, Chuanrui
|
|
|
29 |
10 |
|
artikel
|
| 22 |
Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validation
|
Panigrahi, Abhishek R.
|
|
|
29 |
10 |
|
artikel
|
| 23 |
Rational design of co-ordination compounds in combination of bipyridine type of ligands and group 7 metal (M = Mn, Re) for photoCORM: a DFT study
|
Seth, Ritu
|
|
|
29 |
10 |
|
artikel
|
| 24 |
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics study
|
Meltonyan, Ashot V.
|
|
|
29 |
10 |
|
artikel
|
| 25 |
The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modeling
|
Xie, Peng
|
|
|
29 |
10 |
|
artikel
|
| 26 |
Theoretical investigation of anion perfluorocubane
|
Martins, Guilherme Ferreira
|
|
|
29 |
10 |
|
artikel
|
| 27 |
Theoretical study of the binding mechanism between anticancerous drug mercaptopurine and gold nanoparticles using a cluster model
|
Huyen, Duong Thi
|
|
|
29 |
10 |
|
artikel
|
| 28 |
The reaction of pristine and Rh-doped SnO2 clusters with acetone: Application of Evans–Polanyi principle to transition state theory
|
Abdulsattar, Mudar Ahmed
|
|
|
29 |
10 |
|
artikel
|
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