| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the inclusion of β-cyclodextrin and nicotinic acid: DFT, DFT-D, NPA, NBO, QTAIM, and NCI-RDG studies
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Belhouchet, Houdhaifa R.
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28 |
11 |
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artikel
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| 2 |
A DFT study on N2O oxidation and methanol synthesis over Bi4O6: single-site catalytic model of α-Bi2Mo3O12
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Haopramong, Nuengruethai
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28 |
11 |
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artikel
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| 3 |
A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug
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Kadhim, Mustafa M.
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28 |
11 |
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artikel
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| 4 |
An investigation into the structural, electronic, and non-linear optical properties in CN (N = 20, 24, 26, 28, 30, 32, 34, 36, and 38) fullerene cages
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Soyarslan, K.
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28 |
11 |
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artikel
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| 5 |
Atomistic assessment of structural evolution for magnesium during hypervelocity nanoprojectile penetration
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Goswami, Pragyan
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28 |
11 |
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artikel
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| 6 |
Battling BTK mutants with noncovalent inhibitors that overcome Cys481 and Thr474 mutations in Waldenström macroglobulinemia therapy: structural mechanistic insights on the role of fenebrutinib
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Elamin, Ghazi
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28 |
11 |
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artikel
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| 7 |
Bending modulus of the rippled graphene: the role of thickness
|
Wang, Mingjian
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28 |
11 |
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artikel
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| 8 |
Carbazole-based donor materials with enhanced photovoltaic parameters for organic solar cells and hole-transport materials for efficient perovskite solar cells
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Gul, Shehla
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28 |
11 |
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artikel
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| 9 |
-Comparison of σ/ π-hole aerogen-bonding interactions based on C2H4···NgOX2 (Ng = Kr, Xe; X = F, Cl, Br) complexes
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Deng, Yiqiang
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28 |
11 |
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artikel
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| 10 |
Computational investigations on acceptor substituent influence of metal-free efficient chromophores for optoelectronic properties
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Ammasi, Arunkumar
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28 |
11 |
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artikel
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| 11 |
Computational study of the effect of size and surface functionalization on Au nanoparticles on their stability to study biological descriptors
|
Nqayi, S.
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28 |
11 |
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artikel
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| 12 |
Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach
|
Shreevatsa, Bhargav
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28 |
11 |
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artikel
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| 13 |
Correction to: Effect of alloy elements on iridium shear modulus by ab initio analysis
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Liu, Zhengguang
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28 |
11 |
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artikel
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| 14 |
Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt
|
Neto, João G. Oliveira
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28 |
11 |
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artikel
|
| 15 |
DFT study of therapeutic potential of graphitic carbon nitride as a carrier for controlled release of melphalan: an anticancer drug
|
Perveen, Mehvish
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28 |
11 |
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artikel
|
| 16 |
Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX
|
Wu, Rui-qiang
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28 |
11 |
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artikel
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| 17 |
Exploring 129Xe NMR parameters for structural investigation of biomolecules: relativistic, solvent, and thermal effects
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Gonçalves, Mateus A.
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28 |
11 |
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artikel
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| 18 |
First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure
|
Bao, Shi-Yuan
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28 |
11 |
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artikel
|
| 19 |
Fluorinated derivatives of tetrahydroaltersolanol molecule on COVID-19, HIV, and HTLV protease by DFT and molecular docking approaches
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Azadparvar, Maliheh
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28 |
11 |
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artikel
|
| 20 |
Identification of natural inhibitor against L1 β-lactamase present in Stenotrophomonas maltophilia
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H, Sreenithya K.
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28 |
11 |
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artikel
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| 21 |
Insights from molecular simulations on liquid slip over nanostructured surfaces
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Ramisetti, Srinivasa B.
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28 |
11 |
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artikel
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| 22 |
In silico evaluation of Philippine Natural Products against SARS-CoV-2 Main Protease
|
Cheng, Adrian Josiah T.
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28 |
11 |
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artikel
|
| 23 |
MEAM potential–based MD simulations of melting transition on Ni surfaces
|
Jin, Hak-Son
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28 |
11 |
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artikel
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| 24 |
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
|
Arikan, Nihat
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28 |
11 |
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artikel
|
| 25 |
Molecular dynamics investigation of the thermal behaviors of magnesium oxide ceramics at different pressures and temperatures
|
Hadian, Mahdieh
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28 |
11 |
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artikel
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| 26 |
Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones
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de Lima Lopes Rocha, Patrick
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28 |
11 |
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artikel
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| 27 |
Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies
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Nogara, Pablo Andrei
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28 |
11 |
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artikel
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| 28 |
Research and study of 2-((4,6 dimethyl pyrimidine-2-yle) thio)-N-phenyl acetamide derivatives as inhibitors of sirtuin 2 protein for the treatment of cancer using QSAR, molecular docking and molecular dynamic simulation
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Ilaghi-Hoseini, Sahar
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28 |
11 |
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artikel
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| 29 |
Revealing mechanical property–strengthening micro-mechanism of Ni/Ni3Al-based alloys by molecular dynamics simulation
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Zhou, Junjie
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28 |
11 |
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artikel
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| 30 |
Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach
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Nicksonsebastin, D.
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28 |
11 |
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artikel
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| 31 |
Targeting the DENV NS2B-NS3 protease with active antiviral phytocompounds: structure-based virtual screening, molecular docking and molecular dynamics simulation studies
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Purohit, Priyanka
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28 |
11 |
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artikel
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| 32 |
The antioxidative potential of procyanidin B1: DFT (density functional theory) and docking approaches
|
Thuy, Phan Thi
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28 |
11 |
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artikel
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| 33 |
The effect of nitrogen-rich ionic liquid [EMIMDCA] on the electronic structure of solid polymer electrolyte (PEO-LiTFSI)
|
Arya, Ramesh Kumar
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28 |
11 |
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artikel
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| 34 |
The impact of cycleanine in cancer research: a computational study
|
Nwaefulu, Ogochukwu Ngozi
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28 |
11 |
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artikel
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| 35 |
Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications
|
Britel, Omar
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28 |
11 |
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artikel
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| 36 |
Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers
|
Granados-Tavera, Kevin
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28 |
11 |
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artikel
|
| 37 |
Virtual screening and repurposing of approved drugs targeting homoserine dehydrogenase from Paracoccidioides brasiliensis
|
da Cruz, Eliete Costa
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28 |
11 |
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artikel
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| 38 |
Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study
|
Mancera, Rafael R. C.
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28 |
11 |
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artikel
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