| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A mechanistic study on conversion of carbon dioxide into formic acid promoted by 1-ethyl-2, 3-dimethyl-imidazolium nitrite
|
Bello, T. O.
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30 |
7 |
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artikel
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| 2 |
Assessing the viability of hydrogen-based perovskites for optoelectronic and thermoelectric applications via first principle modeling
|
Amrani, Lemya
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30 |
7 |
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artikel
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| 3 |
Calculating transmembrane voltage on the electric pulse-affected cancerous cell membrane: using molecular dynamics and finite element simulations
|
Mirshahi, Salim
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30 |
7 |
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artikel
|
| 4 |
Coherent spin transport in a copper protein
|
Matsuura, Yukihito
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30 |
7 |
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artikel
|
| 5 |
Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound
|
Chen, Jiahe
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30 |
7 |
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artikel
|
| 6 |
Dielectric properties of water: a molecular dynamics study on the effects of molecule count and cutoff radius
|
Fuentes-Azcatl, Raúl
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30 |
7 |
|
artikel
|
| 7 |
Diethylbenzene and ethyltoluene adsorption studies on novel beta antimonide phosphorus nanosheets—a first-principle study
|
Balaji, M. Vijay
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30 |
7 |
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artikel
|
| 8 |
Diffusion of curcumin in PLGA-based carriers for drug delivery: a molecular dynamics study
|
De Giorgi, Alessandro
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30 |
7 |
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artikel
|
| 9 |
Effect of alkyl glucoside concentration on functional group structure and adsorption characteristics of anthracite
|
Zuo, Peiqi
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30 |
7 |
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artikel
|
| 10 |
Efficient molecular conformation generation with quantum-inspired algorithm
|
Li, Yunting
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30 |
7 |
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artikel
|
| 11 |
Experimental exploration and DFT analysis of the kinetics and mechanism of malachite green photodegradation catalyzed by polyaniline-copper oxide nanocomposite
|
Boucherdoud, Ahmed
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30 |
7 |
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artikel
|
| 12 |
Exploring structural phase transition, electronic and optical characteristics of optoelectronic phosphides XSiP2 (X = Mg, Cd, and Zn) through First principle computation
|
Drici, O.
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30 |
7 |
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artikel
|
| 13 |
Extraction of uranyl from spent nuclear fuel wastewater via complexation—a local vibrational mode study
|
Peluzo, Bárbara M. T. C.
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|
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30 |
7 |
|
artikel
|
| 14 |
First-principles study on the effect of torsional deformation on WSe2 as an anode material for calcium ion batteries
|
Niu, Xiaowei
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30 |
7 |
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artikel
|
| 15 |
Frustrated Lewis pair-mediated hydro-dehalogenation: crucial role of non-covalent interactions
|
Mondal, Himangshu
|
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30 |
7 |
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artikel
|
| 16 |
Harnessing synergistic effects in GQD@Pt(II) nanocomposites for enhanced photovoltaic performance: a computational study
|
Cui, Peng
|
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30 |
7 |
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artikel
|
| 17 |
Lumacaftor as a potential repurposed drug in targeting breast cancer stem cells: insights from in silico study
|
Pathak, Yamini
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30 |
7 |
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artikel
|
| 18 |
Mechanistic and kinetic insights of the formation of allene and propyne from the C3H3 reaction with water
|
Trang, Hoang T. T.
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30 |
7 |
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artikel
|
| 19 |
Microsolvation of cobalt, nickel, and copper atoms with ammonia: a theoretical study of the solvated electron precursors
|
Alikhani, Mohammad Esmaïl
|
|
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30 |
7 |
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artikel
|
| 20 |
Molecular dynamics (MD) study to predict performances of a novel hexanitrohexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI) energetic cocrystal under different temperatures
|
Hang, Gui-yun
|
|
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30 |
7 |
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artikel
|
| 21 |
Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide
|
da Silva Arouche, Tiago
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30 |
7 |
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artikel
|
| 22 |
Molecular modeling of multi-target analogs of huperzine A and applications in Alzheimer’s disease
|
de Sousa, Leonardo F.
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30 |
7 |
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artikel
|
| 23 |
New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study
|
Zheng, Dalong
|
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30 |
7 |
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artikel
|
| 24 |
Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation
|
Yang, Mingyang
|
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30 |
7 |
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artikel
|
| 25 |
QTAIM analysis of the bonding in anionic group 6 carbonyl selenide clusters: [Se2M3(CO)10]2- (M=Cr, Mo, W)
|
Alhimidi, Shatha Raheem Helal
|
|
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30 |
7 |
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artikel
|
| 26 |
Quantum chemical pathways for the formation of 2,3,7,8-tetrachloro dibenzo-p-dioxin (TCDD) from 2,4,5-trichlorophenol: a mechanistic and thermo-kinetic study
|
Hussain, Raghibul
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30 |
7 |
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artikel
|
| 27 |
Quantum mechanics of particles constrained to spiral curves with application to polyene chains
|
Anjos, Eduardo V. S.
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30 |
7 |
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artikel
|
| 28 |
Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms
|
Hachemaoui, Slemet
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30 |
7 |
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artikel
|
| 29 |
RETRACTED ARTICLE: Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment
|
Sifuna, Douglas
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30 |
7 |
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artikel
|
| 30 |
Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach
|
Hoffmann, Guillaume
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30 |
7 |
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artikel
|
| 31 |
Simulation and experimental study of InN nanoparticles synthesized by ion implantation technology
|
Radouane, Graine
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30 |
7 |
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artikel
|
| 32 |
Simulations on coal water slurry gasification by molecular dynamics method with ReaxFF
|
Zhou, Junjie
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30 |
7 |
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artikel
|
| 33 |
Specific interaction from different Aβ42 peptide fragments to α7nAChR-A study of molecular dynamics simulation
|
Gao, Xvzhi
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30 |
7 |
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artikel
|
| 34 |
Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La)
|
Luo, Ying-Xi
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30 |
7 |
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artikel
|
| 35 |
Temperature and humidity effects on the acetone gas sensing of pristine and Pd-doped WO3 clusters: A transition state theory study
|
Abdulsattar, Mudar Ahmed
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30 |
7 |
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artikel
|
| 36 |
The Malaria Box molecules: a source for targeting the RBD and NTD cryptic pocket of the spike glycoprotein in SARS-CoV-2
|
Otazu, Kewin
|
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30 |
7 |
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artikel
|
| 37 |
Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications
|
Dhivya, K. S.
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30 |
7 |
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artikel
|
| 38 |
Thermal decomposition mechanism of HMX/HTPB hybrid explosives studied by reactive molecular dynamics
|
Chen, Fang
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30 |
7 |
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artikel
|
| 39 |
The temperature dependence of the Hildebrand solubility parameters of selected hydrocarbon polymers and hydrocarbon solvents: a molecular dynamics investigation
|
Costa, Gabriel P.
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30 |
7 |
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artikel
|
| 40 |
Triangular graphene nanosheets, structures with extraordinary bending behavior
|
Mirakhory, Mozhdeh
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30 |
7 |
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artikel
|
| 41 |
Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements
|
Wen, Junqing
|
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30 |
7 |
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artikel
|
| 42 |
Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective
|
Ferrer, Maxime
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30 |
7 |
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artikel
|
| 43 |
Unveiling the potential of TPA-based molecules to tune the optoelectronic properties and enhance the efficiency of dye-sensitized solar cells
|
Al-Atawi, Faoz H.
|
|
|
30 |
7 |
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artikel
|
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