| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of elastic, electronic, and vibrational properties of SnTe and PbTe
|
Kumar, Jitendra
|
|
|
29 |
11 |
|
artikel
|
| 2 |
A single molecule diode based on gold electrodes and benzene molecule: conductivity and coupling analysis
|
Malek, Majid
|
|
|
29 |
11 |
|
artikel
|
| 3 |
Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation
|
Shamizad, Farzaneh
|
|
|
29 |
11 |
|
artikel
|
| 4 |
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO
|
Doghmane, Nozha El Ahlem
|
|
|
29 |
11 |
|
artikel
|
| 5 |
Computational saturation mutagenesis to explore the effect of pathogenic mutations on extra-cellular domains of TREM2 associated with Alzheimer’s and Nasu-Hakola disease
|
Swain, Preety Sthutika
|
|
|
29 |
11 |
|
artikel
|
| 6 |
Design of insensitive high explosives based on FOX-7: a theoretical prospectives
|
Das, Chandan Kumar
|
|
|
29 |
11 |
|
artikel
|
| 7 |
DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson’s disease
|
Tananta, Victor L.
|
|
|
29 |
11 |
|
artikel
|
| 8 |
DFT and TDDFT exploration on the role of pyridyl ligands with copper toward bonding aspects and light harvesting
|
Ahmed, Mukhtar
|
|
|
29 |
11 |
|
artikel
|
| 9 |
DFT study of SF6 adsorption by Pd-doped hydroxyl-terminal modified Ti3C2Tx MXene
|
Yan, Yiming
|
|
|
29 |
11 |
|
artikel
|
| 10 |
Effect of charge transfer on the first hyper-polarizability of N,N-dimethylaniline and julolidine: a DFT based comparative study
|
Mandal, Usha
|
|
|
29 |
11 |
|
artikel
|
| 11 |
Effect of strain on the electronic structure and optical properties of Cr-doped monolayer MoS2
|
Wei, Ran
|
|
|
29 |
11 |
|
artikel
|
| 12 |
Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations
|
Ni, JunJie
|
|
|
29 |
11 |
|
artikel
|
| 13 |
Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study
|
Ali, Muhammad
|
|
|
29 |
11 |
|
artikel
|
| 14 |
Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations
|
Lima, Kleuton Antunes Lopes
|
|
|
29 |
11 |
|
artikel
|
| 15 |
GaMD simulations as an alternative in the TFE-water mixture description
|
Pérez-Trejo, Itzel
|
|
|
29 |
11 |
|
artikel
|
| 16 |
Investigating the structure, bonding, and energy decomposition analysis of group 10 transition metal carbonyls with substituted terminal germanium chalcogenides [M(CO)3GeX] (M = Ni, Pd, and Pt; X = O, S, Se, and Te) complexes: insight from first-principles calculations
|
Priyadharsan, R. Rameshbabu
|
|
|
29 |
11 |
|
artikel
|
| 17 |
Investigation of the decomposition mechanism of MTNP melt-cast explosive at different temperatures and pressures through ReaxFF/lg molecular dynamics simulations
|
Mao, Jian-sen
|
|
|
29 |
11 |
|
artikel
|
| 18 |
Levobunolol-imprinted polymer: a theoretical study
|
Maia, Pollyanna P.
|
|
|
29 |
11 |
|
artikel
|
| 19 |
Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube
|
Roy, Debarati Dey
|
|
|
29 |
11 |
|
artikel
|
| 20 |
Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters
|
Pembere, Anthony M. S.
|
|
|
29 |
11 |
|
artikel
|
| 21 |
Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT study
|
Kaur, Rupendeep
|
|
|
29 |
11 |
|
artikel
|
| 22 |
Molecular simulation on compatibility and mechanisms of SBS and PTW polymer modifiers in asphalt binder
|
Xie, Xiangbing
|
|
|
29 |
11 |
|
artikel
|
| 23 |
Photophysical properties of four-membered BN3 heterocyclic compounds: theoretical insights
|
Kumar, Manjeet
|
|
|
29 |
11 |
|
artikel
|
| 24 |
Prediction of frequency band gaps in one-dimensional endohedral fullerene and carbon nano-onion chains
|
Ghavanloo, Esmaeal
|
|
|
29 |
11 |
|
artikel
|
| 25 |
Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis
|
Al-Seady, Mohammed A.
|
|
|
29 |
11 |
|
artikel
|
| 26 |
Simulated study on CH4 adsorption by Shanxi gas-fat coal at different moisture contents
|
Wang, Lin
|
|
|
29 |
11 |
|
artikel
|
| 27 |
The effect of the electronic structure method and basis set on the accuracy of the electric multipoles computed with the distributed multipole analysis (DMA)
|
Oliveira, Roberta Siqueira Soldaini
|
|
|
29 |
11 |
|
artikel
|
| 28 |
Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method
|
Yu, Zhihong
|
|
|
29 |
11 |
|
artikel
|
| 29 |
The surface chemistry of norbornadiene and norbornene on Pd(111) and Pd(100): a comparative DFT study
|
Shamsiev, Ravshan S.
|
|
|
29 |
11 |
|
artikel
|
| 30 |
Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study
|
Dai, Ying
|
|
|
29 |
11 |
|
artikel
|
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