| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the potential application of pristine, B and N doped carbon nanocones in potassium-ion batteries
|
Berenjaghi, Hoda Mousavi
|
|
|
27 |
6 |
|
artikel
|
| 2 |
Adsorption mechanism and competitive adsorption of As2O3 and NH3 molecules on CuO (111) surface: a DFT study
|
Xing, Jiaying
|
|
|
27 |
6 |
|
artikel
|
| 3 |
Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach
|
Motwalli, Olaa
|
|
|
27 |
6 |
|
artikel
|
| 4 |
Cation-Anion Interactions, Stability, and IR Spectra of Dicationic Amino Acid-Based Ionic Liquids Probed Using Density Functional Theory
|
Shyama, Muraledharan
|
|
|
27 |
6 |
|
artikel
|
| 5 |
Characterization of titanium influences on structure and thermodynamic stability of novel C20-nTin nanofullerenes (n=1–5): a density functional perspective
|
Kareem, Rzgar Tawfeeq
|
|
|
27 |
6 |
|
artikel
|
| 6 |
Comparison of charge transport and opto-electronic properties of pyrene and anthracene derivatives for OLED applications
|
Uzun, K.
|
|
|
27 |
6 |
|
artikel
|
| 7 |
Computational studies of reactivity descriptors, electronic and nonlinear optical properties of multifunctionalized fullerene ylide with acetylsalicylic acid
|
Njeumen, Christian Aimé
|
|
|
27 |
6 |
|
artikel
|
| 8 |
Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex
|
Saloni, Julia
|
|
|
27 |
6 |
|
artikel
|
| 9 |
Computational study of H2S adsorption on the pristine and transitional metal-doped phosphorene
|
Molaei, Masoumeh
|
|
|
27 |
6 |
|
artikel
|
| 10 |
Correlated conformational dynamics of the human GluN1-GluN2A type N-methyl-D-aspartate (NMDA) receptor
|
Essiz, Sebnem
|
|
|
27 |
6 |
|
artikel
|
| 11 |
Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative
|
Tang, Shanshan
|
|
|
27 |
6 |
|
artikel
|
| 12 |
DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties
|
Ishaq, Muhammad
|
|
|
27 |
6 |
|
artikel
|
| 13 |
DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)
|
Pan, Sanchuan
|
|
|
27 |
6 |
|
artikel
|
| 14 |
Effect of N7-methylation on base pairing patterns of guanine: a DFT study
|
Biswas, Swarnadeep
|
|
|
27 |
6 |
|
artikel
|
| 15 |
Electronic structure and reactivity of tirapazamine as a radiosensitizer
|
Romero, José
|
|
|
27 |
6 |
|
artikel
|
| 16 |
Evaluating the covalent binding of carbapenems on BlaC using noncovalent interactions
|
Sun, Lu
|
|
|
27 |
6 |
|
artikel
|
| 17 |
First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate
|
Li, Wen-Guang
|
|
|
27 |
6 |
|
artikel
|
| 18 |
Identification of amphetamine as a stimulant drug by pristine and doped C70 fullerenes: a DFT/TDDFT investigation
|
Alipour, Elham
|
|
|
27 |
6 |
|
artikel
|
| 19 |
Improving the specificity of organophosphorus hydrolase to acephate by mutagenesis at its binding site: a computational study
|
Badakhshan, Reza
|
|
|
27 |
6 |
|
artikel
|
| 20 |
Influence of polyethylene glycol plasticizer on the structural and electronic properties of PEO-NaI complex: a density functional study
|
Gupta, Shivani
|
|
|
27 |
6 |
|
artikel
|
| 21 |
In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms
|
de la Garza, Cesar Gabriel Vera
|
|
|
27 |
6 |
|
artikel
|
| 22 |
In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors
|
Kiriwan, Duangnapa
|
|
|
27 |
6 |
|
artikel
|
| 23 |
Investigation of optical properties for N- and F-doped triangular shaped carbon molecules
|
Xu, Shuhong
|
|
|
27 |
6 |
|
artikel
|
| 24 |
Ionic bond in hydrogen transferring of the ferrous and/or ferric human/mouse verdoheme oxygenase
|
Tasharofi, Hamideh
|
|
|
27 |
6 |
|
artikel
|
| 25 |
Mechanical properties of group IV single-walled nanotubes: a finite element approach based on the density functional theory
|
Dastmard, M.
|
|
|
27 |
6 |
|
artikel
|
| 26 |
Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies
|
Mary, Y. Sheena
|
|
|
27 |
6 |
|
artikel
|
| 27 |
Modelling of an autonomous Nav1.5 channel system as a part of in silico pharmacology study
|
Rayevsky, Alexey
|
|
|
27 |
6 |
|
artikel
|
| 28 |
Molecular dynamics simulation of 1-methyl-4,5-dinitroimidazole (MDNI)/1-methyl-3,4,5-trinitropyrazole (MTNP) eutectic mixtures
|
Wu, Qiuhong
|
|
|
27 |
6 |
|
artikel
|
| 29 |
Molecular theory considering nuclear potential wells
|
Zadeh, Dariush Habibollah
|
|
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27 |
6 |
|
artikel
|
| 30 |
Multiscale mechanisms of asphalt performance enhancement by crumbed waste tire rubber: insight from molecular dynamics simulation
|
Hu, Kui
|
|
|
27 |
6 |
|
artikel
|
| 31 |
On the derivation of coefficient of Morse potential function for the silicene: a DFT investigation
|
Nickabadi, S.
|
|
|
27 |
6 |
|
artikel
|
| 32 |
Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
|
Gromov, Oleg I.
|
|
|
27 |
6 |
|
artikel
|
| 33 |
Plausible blockers of Spike RBD in SARS-CoV2—molecular design and underlying interaction dynamics from high-level structural descriptors
|
Basu, Sankar
|
|
|
27 |
6 |
|
artikel
|
| 34 |
Radical scavenger competition of alizarin and curcumin: a mechanistic DFT study on antioxidant activity
|
Sadatsharifi, Malek
|
|
|
27 |
6 |
|
artikel
|
| 35 |
Role of π conjugation in n-hexylphenothiazine dyes for solar cell—a density functional theory approach
|
Mohankumar, V.
|
|
|
27 |
6 |
|
artikel
|
| 36 |
Screening and testing potential inhibitors of sulphide gas production by sulphate-reducing bacteria
|
dos Santos, Elias Silva
|
|
|
27 |
6 |
|
artikel
|
| 37 |
SF6 decomposed gas sensing performance of van der Waals layered cobalt oxyhydroxide: insights from a computational study
|
Opoku, Francis
|
|
|
27 |
6 |
|
artikel
|
| 38 |
TD-DFT assessment of UV-vis spectra palladium and platinum complexes with thiols and disulfides
|
Petrov, Alexander I.
|
|
|
27 |
6 |
|
artikel
|
| 39 |
Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach
|
Hossen, Jewel
|
|
|
27 |
6 |
|
artikel
|
| 40 |
Theoretical prediction on photoelectric and supramolecular properties of benzoquinone-tetrathiafulvalene macrocyclic molecules
|
Yang, Yanwu
|
|
|
27 |
6 |
|
artikel
|
| 41 |
Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO
|
Dairi, Madjid
|
|
|
27 |
6 |
|
artikel
|
| 42 |
Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene
|
Tonel, Mariana Zancan
|
|
|
27 |
6 |
|
artikel
|
| 43 |
Theoretical study of the impact of metal complexation on the reactivity properties of Curcumin and its diacetylated derivative as antioxidant agents
|
Medigue, Nor El Houda
|
|
|
27 |
6 |
|
artikel
|
| 44 |
Vacancy and phonon dispersion properties of Be, Co, Hf, Mg, and Re by modified embedded atom method potentials
|
Ri, Hyok-Chol
|
|
|
27 |
6 |
|
artikel
|
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