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                             75 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 A comparative study on the physical properties of Ba2XIO6 (X = Li, K) double perovskites alloys Labidi, Malika
1244 C p.
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2 A DFT assessment of the activation barrier for concerted proton transfer in cyclic water clusters (H2O)n where n = 3–8 Elahi, Numair
1244 C p.
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3 A DFT study of doped first-row transition metals on Si12C12 nanocages as promising nanosensors for detecting volatile amines of fish spoilage Janah, Indah Miftakhul
1244 C p.
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4 Adsorption of dimethylamine on Pt(001) and Pt(110) surfaces: A DFT-study with and without vdW forces Mba, G.M.Moussounda
1244 C p.
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5 A first principle study of Nitrogen/Carbon replacement in a set of β-aminoacrolein/β-thioaminoacrolein derivatives Shahraki, Malihe
1244 C p.
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6 A general local algebraic approach for molecules with normal mode behavior: Application to FCN Suárez, E.
1244 C p.
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7 A mechanistic study of CO oxidation on PdO(101) surface Ao, Chengcheng
1244 C p.
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8 A theoretical investigation of second-order nonlinear optical properties in push–pull π-conjugated compounds, including phenoxazine-based systems Ziadi, Kamal
1244 C p.
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9 Atomic and electronic properties in plutonium trichloride: A multi-scale view Li, Ru-song
1244 C p.
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10 Atomic-scale research of the formation mechanism of passivation films on Al (111) surface Xu, Tiantian
1244 C p.
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11 Boron oxide B5O6 and B5O6 − clusters with a hexagonal B3O3 ring: Overturn of potential energy landscapes by one electron Li, Da-Zhi
1244 C p.
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12 Ca and Sr co-doped MoS2 for adsorption of CO, CH4, and NO2 Gases: A theoretical study Chen, Shangju
1244 C p.
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13 Coherent electron transport through multiple π-π stacked benzene rings Matsuura, Yukihito
1244 C p.
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14 Comparison of protonation and anion binding preference of Chatt-type tungsten dinitrogen complex: DFT studies Natarajan, Pennarasi
1244 C p.
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15 Computational simulation study of the mutation effects on the interaction mechanisms of LSD1 with histone H3 and non-histone Snail1 substrates Chen, Mengguo
1244 C p.
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16 Design and screening of DNA/RNA sequencing materials based on non-metallic substituted molybdenum sulfide: A density functional theory study Wang, Jie
1244 C p.
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17 Development of SiC monolayer for detection of SO3 and NF3 hazardous gases based on DFT calculations Rusho, Maher Ali
1244 C p.
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18 DFT insights on lead-free double perovskite A2(Ag/In)BrO6 (A=Ca, Sr, Ba) phase for optoelectronic applications Jayalakshmi, D.S.
1244 C p.
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19 DFT study of the effect of substitution and of the alkyl chain length on optical properties and polarizabilities of CnF2(COX) (X = O, S, Se) Trabelsi, Jalloul
1244 C p.
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20 Dual cations sensing mechanism of a Al3+/Zn2+ sensor: Roles of ESIPT and TICT Huang, Jing
1244 C p.
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21 Editorial Board
1244 C p.
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22 Effect on Au adatom of the different configurations of BnNn (n = 1–3) co-doped graphene Wen, Yan-ni
1244 C p.
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23 Electronic and optical properties modulation of heterostructures based on GeP3 and h-BN under biaxial strain Yang, Xiaotian
1244 C p.
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24 Evaluation of the second-order nonlinear optical properties of oxasmaragdyrin-BODIPY derivatives Yang, Yu
1244 C p.
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25 Evaluation of weak noncovalent interactions in three regioisomeric benzylideneaniline derivatives: An integrated crystallographic and theoretical approach Subashini, A.
1244 C p.
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26 Exploring the role of π-Spacers in six novel Push-Pull photovoltaic systems based on N-Methylarylamine: A theoretical DFT Investigation Nait Moudou, Mouad Boutkbout
1244 C p.
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27 Exploring the theoretical properties of Rh2TbY (Y = Ga, In) Full-Heusler alloys: Structural, Magneto-electronic, Thermodynamic, and thermoelectric Perspectives Galta, A.El
1244 C p.
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28 Expression of concern “Modeling of Cu, Ag, and Au-decorated Al12Se12 nanostructured as sensor materials for trapping of chlorpyrifos insecticide” [Comput. Theoret. Chem. 1226 (2023) 114218] Akpe, Michael A.
1244 C p.
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29 Expression of Concern “ Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites“ [Comput. Theoret. Chem. 1220 (2023) 114003]
1244 C p.
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30 Expression of Concern “Single-atom transition metals (Rh, Ir, Co) doped silicon carbide nanotubes (SiCNTs) as nonenzymatic nitrotyrosine (NTS) sensor: Insight from theoretical calculations” [Comput. Theoret. Chem. 1227 (2023) 114250]
1244 C p.
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31 Expression of Concern “Structural modification of graphene material by silicon mono-doping and co-doping with heteroatoms as sensors for methyl tert-butyl ether (MTBE) as a fuel additive: Insight from DFT and MD simulation” [Comput. Theoret. Chem. 1239 (2024) 114669]
1244 C p.
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32 Expression of Concern “Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound” [Comput. Theoret. Chem. 1215 (2022) 113826]
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33 Favorable adsorption and sensing properties of the HfS2 monolayer upon H2S and SOF2 gases by Pt-doping: A first-principles study Li, Fu
1244 C p.
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34 First-principles calculations to investigate Electronic, half-metallicity, thermodynamics, thermoelectric and mechanical properties of new Half-Heusler alloys FeCoZ (Z = Si, Ge, and Pb) Touqir, Maryam
1244 C p.
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35 First-principles investigations for clustering behavior of W and Co in nickel-based single-crystal superalloys Kang, Rongkai
1244 C p.
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36 First-principles study of the Mn-alloyed Cr2Ge2Te6 monolayer: Intrinsic ferromagnet with robust half-metallicity and large magnetic anisotropy energy Wang, Xu-li
1244 C p.
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37 First-principles study of transition metal atom doped MoS2 as single-atom electrocatalysts for nitrogen fixation Song, Wei
1244 C p.
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38 Impact of different anchoring group on the optoelectronic properties of Zn-porphyrazine dyes: A theoretical study Kathiravan, Arunkumar
1244 C p.
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39 Influence of external electric field regulating hydrogen adsorption on graphene quantum dots, graphene quantum dots with defects, and metal-ion-doped graphene quantum dots Kuamit, Thanawit
1244 C p.
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40 Insights on formation of oxide layers, corrosion, and hydrogen embrittlement on the Ti2AlNb (110) surface: Density functional theory study Tshwane, D.M.
1244 C p.
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41 In-Silico scrutinization of (Al, Ga, B, Si, Ge, and P)-doped C60 in sensing EGCG: An application based DFT study Singh, Praval Pratap
1244 C p.
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42 Integral equation theory study of the two dimensional SRSS model Turk, Matevž
1244 C p.
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43 Investigating the adsorption and sensing of H2S, SO2, NO, and NO2 on transition metal atom doped C7N3 using DFT Li, Linian
1244 C p.
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44 Investigation of surface modified armchair type (5,5) single walled carbon nanotube with Si and B dopant atoms towards the evaluation of selective delivery of aceclidine drug: A DFT approach Bağlayan, Özge
1244 C p.
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45 Machine learning prediction of dioxin lipophilicity and key feature Identification Wang, Yingwei
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46 Machine learning predictive model to estimate the photo-degradation performance of stannates and hydroxystannates photocatalysts on a variety of waterborne contaminants Soltani, Anouar
1244 C p.
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47 Mechanism of transition-metal-cluster-anchored g-C3N4 for the electrochemical catalytic hydrogenation of carbon dioxide to C1 products Zhang, Shuwei
1244 C p.
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48 Mechanistic insights into the adjustable electronic buffering effect of C60 under electric fields for single-atom Cu catalysis in CO electroreduction Chen, Lei-Xian
1244 C p.
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49 Mechanistic insights into the role of Glu103-mediated hydrogen bond shift in quercetin catalysis by Pirin homologs Yuan, Chang
1244 C p.
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50 Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions Qadir, Karwan Wasman
1244 C p.
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51 Molecular adsorption of chloromethane and vinyl chloride on square lattice net phosphorene – A first-principles study Nagarajan, V.
1244 C p.
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52 On the potential of Zn@B38 superatom as a drug delivery vehicle for several anticancer drugs: A DFT study Liu, Bin
1244 C p.
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53 Oxygen evolution reaction mechanism on platinum dioxide surfaces based on density functional theory calculations Cao, Xiru
1244 C p.
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54 Physisorption of benzene on cation/silica clusters via cation–π interactions: Theoretical study Petrushenko, I.K.
1244 C p.
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55 Quantitative structure–activity relationship and mechanism of ionic liquids inhibiting spontaneous combustion of ferrous sulfide Huang, Rui
1244 C p.
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56 Quantum chemical design and analysis of photoactive CO-Releasing materials using heterocyclic Moieties Sen, Anik
1244 C p.
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57 Quantum chemical investigation of (B, Al, Ga, Ge, Si, N, and P)-doped C60 in sensing Ferulic acid Singh, Praval Pratap
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58 Rational design of dimeric 1,3-diphenylisobenzosilole (DPBS) for better optoelectronic applications and their photophysical properties Sardar, Subhankar
1244 C p.
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59 Reactive molecular dynamics simulations on the thermal decomposition of core–shell structured CL-20@Al nanoparticle under external electric field Sun, Zijian
1244 C p.
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60 ReaxFF molecular dynamics investigation of hot spot under electric field in RDX embedded with carbon nanotube Miao, Feng
1244 C p.
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61 Relativistic aspects of quantum orbitals and molecular structure of Sc2 molecule Xiao, Huagang
1244 C p.
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62 Strain engineering of electrical and optical properties of two dimensional hexagonal PbX (X = S, Se) monolayers Sohrabikia, Zeinab
1244 C p.
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63 Structural, thermodynamic, and kinetic analysis of CO2 binding with cucurbiturils (CB[4], CB[5], CB[6]): A DFT computational study Alomari, Mohammed I.
1244 C p.
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64 Structures and proton transfer processes of methionine effected by heavy metal cations (Pb2+, Hg2+, and As3+) in the gas phase and aqueous solution Wang, Yi-Jia
1244 C p.
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65 Study on the characteristics and mechanism of low-temperature oxidation of heavy oil using ReaxFF molecular dynamics simulation Jin, Xing
1244 C p.
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66 Study on the global and local aromaticity of BN-Substituted naphthalene analogues Aydan, Tursunjan
1244 C p.
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67 Synergism of potassium iodide and ascorbic acid in promoting fixation of CO2 with propylene oxide: A DFT study Lelisho, Teshome A.
1244 C p.
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68 The effect of nitrogen on the surface hydrogen absorption and diffusion behavior of ZrCo alloy Zhang, Binjing
1244 C p.
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69 Theoretical computation of eigenenergies, expectation values and thermodynamic functions of shifted Deng-Fan-Hellmann potential in external fields William, Eddy S.
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70 Theoretical evaluation of 17β-estradiol and 17α-ethinyl estradiol adsorption on reduced graphene oxide: Interactions, bonds, and energies Bihain, Murielly Fernanda Ribeiro
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71 Theoretical investigation of single atom electrocatalysts of polyoxotantalate-supported transition-metals for efficient water-splitting and oxygen reduction reaction Abbas, Faheem
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72 Theoretical research of the NO and N2O reduction by char in oxy-fuel CFBC: Influence of H2O Feng, Kaixuan
1244 C p.
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73 Tuning the BOAPY derivatives for enhancing the NLO properties using flanking groups – A DFT & TD-DFT study Sridhar, Serangolam Krishnasami
1244 C p.
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74 Unravelling the mechanism of tyrosinase inhibition by arylpiperidine and arylpiperazine derivatives: A computational approach Martins, Lucas Sousa
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75 Weak molecular interactions of 1:1 Nitrile–Lewis base complexes: A theoretical perspective on nature of chemical bonding Baburao, Giridhar
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                             75 gevonden resultaten
 
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