| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
4a,4b-Dihydrophenanthrene → cis-stilbene photoconversion: TD-DFT/DFT study
|
Savchenko, Elizaveta V.
|
|
|
30 |
1 |
|
artikel
|
| 2 |
Ab initio investigation of the competition of pnicogen, halogen, and hydrogen bonds resulting from the interactions between cyanophosphine and hypohalous acids
|
Moradkhani, Mohammadmehdi
|
|
|
30 |
1 |
|
artikel
|
| 3 |
A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach
|
Paciotti, Roberto
|
|
|
30 |
1 |
|
artikel
|
| 4 |
A guideline for the distance measurement plans of site-directed spin labels for structural prediction of nucleic acids
|
Awad, Samer I.
|
|
|
30 |
1 |
|
artikel
|
| 5 |
An efficient end-capped engineering of pyrrole-based acceptor molecules for high-performance organic solar cells
|
Atiq, Kainat
|
|
|
30 |
1 |
|
artikel
|
| 6 |
A theoretical study on the role of the π-spacer in the thoughtful design of good light-absorbing dyes with phenothiazine for efficient dye-sensitized solar cells (DSSCs)
|
Sekkat, Yassir
|
|
|
30 |
1 |
|
artikel
|
| 7 |
Computational innovation of in situ metallic elements with zirconia as a novel possible carrier for chemotherapeutic medication
|
Issa, Ali Abdullah
|
|
|
30 |
1 |
|
artikel
|
| 8 |
DFT investigation on the structural and vibrational behaviours of the non-protein amino acids in hybrid explicit/continuum solvent: a case of the zwitterions γ-aminobutyric and α − aminoisobutyric acids
|
Dague, Yves
|
|
|
30 |
1 |
|
artikel
|
| 9 |
Discrimination of leucine and isoleucine via fragmentation by electromagnetic field
|
Tamuliene, Jelena
|
|
|
30 |
1 |
|
artikel
|
| 10 |
Effect of density functional approximations on the calculated Jahn–Teller distortion in bis(terpyridine)manganese(III) and related compounds
|
Conradie, Jeanet
|
|
|
30 |
1 |
|
artikel
|
| 11 |
Effect of shear strain on the electronic and optical properties of Al-doped stanane
|
Zhao, Jingwei
|
|
|
30 |
1 |
|
artikel
|
| 12 |
Exploring azomethine ylides reactivity with acrolein through cycloaddition reaction and computational antiviral activity assessment against hepatitis C virus
|
Abdessadak, Oumayma
|
|
|
30 |
1 |
|
artikel
|
| 13 |
Exploring the dual capabilities of BNQDs: a comprehensive study on enhancing photoelectric performance and photoluminescence via ligand functionalization
|
Cui, Peng
|
|
|
30 |
1 |
|
artikel
|
| 14 |
Hydrogen cyanide catalytic hydrolysis mechanism by Al-doped graphene: A density functional theory study
|
Yang, Fen
|
|
|
30 |
1 |
|
artikel
|
| 15 |
Identification of apigenin-4’-glucoside as bacterial DNA gyrase inhibitor by QSAR modeling, molecular docking, DFT, molecular dynamics, and in vitro confirmation studies
|
Harini, Manoharan
|
|
|
30 |
1 |
|
artikel
|
| 16 |
Investigation of thermoelectric properties of cadmium selenide CdnSen (n= 7, 11, 13) molecular junctions: a DFT study
|
Abed, Hussein Hakim
|
|
|
30 |
1 |
|
artikel
|
| 17 |
Machine learning-based exploration of molecular design descriptors for area-selective atomic layer deposition (AS-ALD) precursors
|
Ngoc Van, Tran Thi
|
|
|
30 |
1 |
|
artikel
|
| 18 |
Mechanistic studies of HF/BF3-catalyzed anthracene polymerization to prepare mesophase pitch
|
Fan, Xi
|
|
|
30 |
1 |
|
artikel
|
| 19 |
Molecular dynamics simulation and performance analysis of polyimide/aramid blends
|
Ma, Chang
|
|
|
30 |
1 |
|
artikel
|
| 20 |
Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach
|
Afonin, Andrei V.
|
|
|
30 |
1 |
|
artikel
|
| 21 |
Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures
|
Wei, Xingbin
|
|
|
30 |
1 |
|
artikel
|
| 22 |
Structural, electronic, and optical properties of three types Ca3N2 from first-principles study
|
Tan, Jia-Hao
|
|
|
30 |
1 |
|
artikel
|
| 23 |
Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H−, Li− and Na− anions: static and dynamic NLO parameters
|
Bekri, Lahcène
|
|
|
30 |
1 |
|
artikel
|
| 24 |
The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties
|
Kouchakzadeh, Ghazaleh
|
|
|
30 |
1 |
|
artikel
|
| 25 |
The structural and electronic properties of (001) surface of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) with first-principles calculations
|
Qin, Han
|
|
|
30 |
1 |
|
artikel
|
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