| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of photocatalytic characteristics of graphitic carbon nitride assisted by oxalic acid
|
Ri, Mun-Hyok
|
|
|
27 |
9 |
|
artikel
|
| 2 |
A molecular dynamics study of protein denaturation induced by sulfonate-based surfactants
|
Poghosyan, Armen H.
|
|
|
27 |
9 |
|
artikel
|
| 3 |
Assigning secondary structure in proteins using AI
|
Antony, Jisna Vellara
|
|
|
27 |
9 |
|
artikel
|
| 4 |
Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalyst
|
Lacerda, Lívia C. T.
|
|
|
27 |
9 |
|
artikel
|
| 5 |
Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs)
|
Jiang, Yuhe
|
|
|
27 |
9 |
|
artikel
|
| 6 |
Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target
|
Reyes-Gastellou, Abraham
|
|
|
27 |
9 |
|
artikel
|
| 7 |
Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach
|
Bashi, M.
|
|
|
27 |
9 |
|
artikel
|
| 8 |
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives
|
Sarala, S.
|
|
|
27 |
9 |
|
artikel
|
| 9 |
Defective GaAs nanoribbon–based biosensor for lung cancer biomarkers: a DFT study
|
Tarun, Tarun
|
|
|
27 |
9 |
|
artikel
|
| 10 |
Density functional theory studies of the antioxidants—a review
|
Mahmoudi, Samira
|
|
|
27 |
9 |
|
artikel
|
| 11 |
Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study
|
Hao-yang, Wang
|
|
|
27 |
9 |
|
artikel
|
| 12 |
DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzenamine
|
Mveme, Côme Damien Désiré
|
|
|
27 |
9 |
|
artikel
|
| 13 |
Effect of SWCNT volume fraction on the viscosity of water-based nanofluids
|
Namarvari, Hossein
|
|
|
27 |
9 |
|
artikel
|
| 14 |
Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach
|
Asif, Misbah
|
|
|
27 |
9 |
|
artikel
|
| 15 |
Electronic, optical, and vibrational properties of B3N3H6 from first-principles calculations
|
Gan, Yun-Dan
|
|
|
27 |
9 |
|
artikel
|
| 16 |
Fe@B6H6 aggregates: from simple building blocks to graphene analogue
|
Wang, Chao
|
|
|
27 |
9 |
|
artikel
|
| 17 |
Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian
|
Pinheiro, Alan Sena
|
|
|
27 |
9 |
|
artikel
|
| 18 |
HMX/NMP cocrystal explosive: first-principles calculations
|
Du, Yi-Hua
|
|
|
27 |
9 |
|
artikel
|
| 19 |
Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study
|
Wang, Zhenjia
|
|
|
27 |
9 |
|
artikel
|
| 20 |
Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process
|
de Aguiar Filho, Sílvio Quintino
|
|
|
27 |
9 |
|
artikel
|
| 21 |
Investigating the site-, regio-, and stereo-selectivities of the reactions between organic azide and 7-heteronorbornadiene: a DFT mechanistic study
|
Atta-Kumi, Joshua
|
|
|
27 |
9 |
|
artikel
|
| 22 |
Isomerization energies and surface electrostatic potential analyses on nitriles and isocyanides
|
Zhao, Yanyun
|
|
|
27 |
9 |
|
artikel
|
| 23 |
Laser performance and investigation of the optimal density functional and the dependence of the basis sets for (E, E)-2,5-bis (3,4-dimethoxystyryl) pyrazine (BDP) molecule
|
Sakr, Mahmoud A. S.
|
|
|
27 |
9 |
|
artikel
|
| 24 |
Mathematical energy minimization model for joining boron nitride fullerene with several BN nanostructures
|
Alshammari, Nawa A.
|
|
|
27 |
9 |
|
artikel
|
| 25 |
Mechanism on redistribution synthesis of dichlorodimethylsilane by AlCl3/ZSM–5(3T)@γ–Al2O3 core-shell catalyst
|
Cheng, Yongbing
|
|
|
27 |
9 |
|
artikel
|
| 26 |
Pharmacophore modeling and 3D-QSAR study for the design of novel α-synuclein aggregation inhibitors
|
Yang, Jixia
|
|
|
27 |
9 |
|
artikel
|
| 27 |
Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics
|
Novir, Samaneh Bagheri
|
|
|
27 |
9 |
|
artikel
|
| 28 |
Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation
|
Rodrigues, Nailton M.
|
|
|
27 |
9 |
|
artikel
|
| 29 |
Simple, reliable, and universal metrics of molecular planarity
|
Lu, Tian
|
|
|
27 |
9 |
|
artikel
|
| 30 |
Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin
|
Moradi, Omid
|
|
|
27 |
9 |
|
artikel
|
| 31 |
Study of the molybdenum dichalcogenide crystals: recent developments and novelty of the P-MoS2 structure
|
Samanian, Maryam
|
|
|
27 |
9 |
|
artikel
|
| 32 |
Study on the mechanism of the effect of temperature on the decomposition reaction of SFn (n = 1–6) under discharge conditions
|
Yang, Minghao
|
|
|
27 |
9 |
|
artikel
|
| 33 |
The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction
|
Alves, Esdras
|
|
|
27 |
9 |
|
artikel
|
| 34 |
Theoretical design and preparation research of molecularly imprinted polymers for steviol glycosides
|
Zhu, Yajie
|
|
|
27 |
9 |
|
artikel
|
| 35 |
Theoretical research on cage-like furazan-based energetic compounds and its derivatives
|
Huang, Yan
|
|
|
27 |
9 |
|
artikel
|
| 36 |
Theoretical study on the grafting reaction of maleimide containing 2-hydroxy-benzophenone onto polyethylene
|
Zhang, Hui
|
|
|
27 |
9 |
|
artikel
|
| 37 |
Titanium-benzene complex as a molecular oxide adsorbent: a first principles approach
|
Ingale, Nilesh
|
|
|
27 |
9 |
|
artikel
|
| 38 |
Topomer-CoMFA proposed as a tool to construct dual EGFR/HER-2 models
|
de Paula, Heberth
|
|
|
27 |
9 |
|
artikel
|
| 39 |
Tuning the optoelectronic properties of triphenylamine (TPA) based small molecules by modifying central core for photovoltaic applications
|
Zahid, Saba
|
|
|
27 |
9 |
|
artikel
|
| 40 |
Unveiling the structure of GPI-anchored protein of Malassezia globosa and its pathogenic role in pityriasis versicolor
|
Aghaei Gharehbolagh, Sanaz
|
|
|
27 |
9 |
|
artikel
|
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