| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT calculation on nonenzymatic degradation of isoaspartic residue
|
Sang-aroon, Wichien
|
|
|
27 |
10 |
|
artikel
|
| 2 |
A partial least squares and artificial neural network study for a series of arylpiperazines as antidepressant agents
|
Santos, Genisson R.
|
|
|
27 |
10 |
|
artikel
|
| 3 |
Computational insights into the reactivity of chlorpyrifos and chlorpyrifos-methyl toward singlet oxygen
|
Quintano, Mateus M.
|
|
|
27 |
10 |
|
artikel
|
| 4 |
Computational investigation of sensing properties of Ca-doped zinc oxide nanotube toward formaldehyde
|
Zhou, Ji
|
|
|
27 |
10 |
|
artikel
|
| 5 |
Computational study of therapeutic potential of phosphorene as a nano-carrier for drug delivery of nebivolol for the prohibition of cardiovascular diseases: a DFT study
|
Riaz, Saima
|
|
|
27 |
10 |
|
artikel
|
| 6 |
Correction to: Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14 N hyperfine coupling constants of nitroxide radicals
|
Gromov, Oleg I.
|
|
|
27 |
10 |
|
artikel
|
| 7 |
Correction to: Simple, reliable, and universal metrics of molecular planarity
|
Lu, Tian
|
|
|
27 |
10 |
|
artikel
|
| 8 |
CuO-decorated ZnO nanotube–based sensor for detecting CO gas: a first-principles study
|
Tohidi, Somayeh
|
|
|
27 |
10 |
|
artikel
|
| 9 |
Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods
|
Wang, Ni
|
|
|
27 |
10 |
|
artikel
|
| 10 |
Design and properties of a new family of wing-like and propeller-like multi-tetrazole molecules as potential high-energy density compounds
|
Li, Jing-Ru
|
|
|
27 |
10 |
|
artikel
|
| 11 |
Effect of alloy elements on iridium shear modulus by Ab initio analysis
|
Liu, Zhengguang
|
|
|
27 |
10 |
|
artikel
|
| 12 |
Electronic and physical studies for Teflon FEP as a thermal control in low earth orbit reinforced with ZnO and SiO2 nanoparticles
|
Hegazy, Maroof A.
|
|
|
27 |
10 |
|
artikel
|
| 13 |
Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics
|
Pooventhiran, T.
|
|
|
27 |
10 |
|
artikel
|
| 14 |
Estimation of conjugated C = C bonds effective number and conjugation energy of carotenoids
|
Finkelshtein, Eugene I.
|
|
|
27 |
10 |
|
artikel
|
| 15 |
Evaluation of the excited state dynamics, photophysical properties, and the influence of donor substitution in a donor-π-acceptor system
|
Louis, Hitler
|
|
|
27 |
10 |
|
artikel
|
| 16 |
Exploring the chemo-, regio-, and stereoselectivities of the (3 + 2) cycloaddition reaction of 5,5-dimethyl-3-methylene-2-pyrrolidinone with C,N-diarylnitrones and nitrile oxide derivatives: a DFT study
|
Tawiah, Anthony
|
|
|
27 |
10 |
|
artikel
|
| 17 |
First-principles study of the structural phase transition process of solid nitrogen under pressure
|
Bai, Zhi-Xin
|
|
|
27 |
10 |
|
artikel
|
| 18 |
Identification of novel acetylcholinesterase inhibitors through 3D-QSAR, molecular docking, and molecular dynamics simulation targeting Alzheimer’s disease
|
El Khatabi, Khalil
|
|
|
27 |
10 |
|
artikel
|
| 19 |
Intramolecular amination via acid-catalyzed rearrangement of azides: a potent alternative to intermolecular direct electrophilic route
|
Stankevich, Ksenia S.
|
|
|
27 |
10 |
|
artikel
|
| 20 |
Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT
|
Vessally, Esmail
|
|
|
27 |
10 |
|
artikel
|
| 21 |
Investigation of stable solid diazonium salt by molecular structure, Hirshfeld surface analysis, optical and electrochemical studies, and applications
|
Shabir, Ghulam
|
|
|
27 |
10 |
|
artikel
|
| 22 |
Investigation of structural evolution in the Cu–Zr metallic glass at cryogenic temperatures by using molecular dynamics simulations
|
Deshmukh, Akash A.
|
|
|
27 |
10 |
|
artikel
|
| 23 |
Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein
|
Rocha, Kelvyn M. L.
|
|
|
27 |
10 |
|
artikel
|
| 24 |
Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation
|
Li, Bei
|
|
|
27 |
10 |
|
artikel
|
| 25 |
Monte Carlo simulation of molecular and structural properties of random copolymer thin films
|
Wichai, Kamonthira
|
|
|
27 |
10 |
|
artikel
|
| 26 |
Quantum chemical study the on interaction between sulfanilamide drug and MgO nanocluster
|
Sang, Xiao
|
|
|
27 |
10 |
|
artikel
|
| 27 |
Rise of silicene and its applications in gas sensing
|
Walia, Gurleen Kaur
|
|
|
27 |
10 |
|
artikel
|
| 28 |
Study on the mechanism of PAMAM(DETA as the core) against silica scale
|
Wang, Li
|
|
|
27 |
10 |
|
artikel
|
| 29 |
Theoretical and experimental spectroscopic investigation of new Eu(III)-FOD complex containing 2-pyrrolidone ligand
|
Borges, Alex Santos
|
|
|
27 |
10 |
|
artikel
|
| 30 |
Theoretical investigation on the improper hydrogen bond in κ-carrabiose⋯Y (Y = HF, HCl, HBr, NH3, H2O, and H2S) complexes
|
Rachida, Fodil
|
|
|
27 |
10 |
|
artikel
|
| 31 |
Theoretical study on pentiptycene molecular brake: photoinduced isomerization and photoinduced electron transfer
|
Wang, Hailong
|
|
|
27 |
10 |
|
artikel
|
| 32 |
The penetration of human defensin 5 (HD5) through bacterial outer membrane: simulation studies
|
Awang, Tadsanee
|
|
|
27 |
10 |
|
artikel
|
| 33 |
Thermal strain engineering of mechanical properties in Si-based hybrid sheets via molecular dynamics simulations
|
Sadki, K.
|
|
|
27 |
10 |
|
artikel
|
| 34 |
The stability, structural, electronic, and optical properties of hydrogenated silicene under hydrostatic pressures: a first-principle study
|
Kumar, V.
|
|
|
27 |
10 |
|
artikel
|
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