| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs)
|
Kumar, Madhu Raj
|
|
|
29 |
6 |
|
artikel
|
| 2 |
Atomistic simulation of the effect of porosity on shock response of nanoporous gold
|
Wu, Cheng-Da
|
|
|
29 |
6 |
|
artikel
|
| 3 |
Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mapping
|
Ganai, Shabir Ahmad
|
|
|
29 |
6 |
|
artikel
|
| 4 |
Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study
|
Ferino-Pérez, Anthuan
|
|
|
29 |
6 |
|
artikel
|
| 5 |
Correction to: In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment
|
Mahdian, Soodeh
|
|
|
29 |
6 |
|
artikel
|
| 6 |
Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be
|
de Jesus, Guilherme Carlos Carvalho
|
|
|
29 |
6 |
|
artikel
|
| 7 |
Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches
|
Rasul, Hezha O.
|
|
|
29 |
6 |
|
artikel
|
| 8 |
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9
|
Ali, Aarif
|
|
|
29 |
6 |
|
artikel
|
| 9 |
Introducing a novel C50N10 azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties
|
Nekoei, A.-Reza
|
|
|
29 |
6 |
|
artikel
|
| 10 |
Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study
|
Patel, Simran
|
|
|
29 |
6 |
|
artikel
|
| 11 |
Mechanical properties of hydrogenated ψ-graphene
|
Liu, Lizhao
|
|
|
29 |
6 |
|
artikel
|
| 12 |
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films
|
Meng, Xiangrui
|
|
|
29 |
6 |
|
artikel
|
| 13 |
Modeling stoichiometric and oxygen defective TiO2 anatase bulk and (101) surface: structural and electronic properties from hybrid DFT
|
Wang, Zihan
|
|
|
29 |
6 |
|
artikel
|
| 14 |
Molecular design and theoretical study of oxadiazole-bifurazan derivatives
|
Chen, Jun
|
|
|
29 |
6 |
|
artikel
|
| 15 |
Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepatica
|
González-González, Alonzo
|
|
|
29 |
6 |
|
artikel
|
| 16 |
Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltans
|
Gavande, Parmeshwar Vitthal
|
|
|
29 |
6 |
|
artikel
|
| 17 |
Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocomposites
|
Zehir, Burçak
|
|
|
29 |
6 |
|
artikel
|
| 18 |
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2
|
Ribeiro, Rayssa
|
|
|
29 |
6 |
|
artikel
|
| 19 |
Progress in theoretical study of lead-free halide double perovskite Na2AgSbX6 (X = F, Cl, Br, and I) thermoelectric materials
|
Kumari, Sunita
|
|
|
29 |
6 |
|
artikel
|
| 20 |
Reactivity properties of the HOSO and HSO2 isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study
|
Junqueira, Geórgia Maria A.
|
|
|
29 |
6 |
|
artikel
|
| 21 |
Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics
|
Lourenço, Ana Carolina M.
|
|
|
29 |
6 |
|
artikel
|
| 22 |
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO2, and NH3 adsorbing: a DFT study
|
Mollaamin, Fatemeh
|
|
|
29 |
6 |
|
artikel
|
| 23 |
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase
|
Kumar, Ankit
|
|
|
29 |
6 |
|
artikel
|
| 24 |
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations
|
Caid, Messaoud
|
|
|
29 |
6 |
|
artikel
|
| 25 |
Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation
|
Hang, Gui-Yun
|
|
|
29 |
6 |
|
artikel
|
| 26 |
Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight
|
Nainggolan, Fernando
|
|
|
29 |
6 |
|
artikel
|
| 27 |
Theoretical study on the adsorption and oxidation of glucose on Au(111) surface
|
Wang, Yingying
|
|
|
29 |
6 |
|
artikel
|
| 28 |
Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF)
|
Liang, Yanting
|
|
|
29 |
6 |
|
artikel
|
| 29 |
Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal
|
Tang, Li
|
|
|
29 |
6 |
|
artikel
|
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