| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational investigation of pyrrole borane as a potential hydrogen storage system
|
Fathima Rifana Mohamed Irfan,
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1225 |
C |
p.
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artikel
|
| 2 |
Adsorption and sensing of dissolved gas molecules in transformer oil on Rh-doped MoTe2 monolayer: A first-principles study
|
Liu, Bo
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1225 |
C |
p.
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artikel
|
| 3 |
Adsorption of CO, NO and SO on Fe2-10 clusters: A computational investigation on the metal catalysed activation of atmospheric pollutants
|
Muhammed, Shabeeb
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1225 |
C |
p.
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artikel
|
| 4 |
An Ab-initio simulation of boron-based hydride perovskites XBH3 (X = Cs and Rb) for advance hydrogen storage system
|
Ahmed, Bilal
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1225 |
C |
p.
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artikel
|
| 5 |
Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes
|
Pinto, Larissa P.N.M.
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1225 |
C |
p.
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artikel
|
| 6 |
A theoretical investigation of the catalytic decomposition of hydroxylamine nitrate on Ir(110) surface
|
Zhou, Xiushuang
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1225 |
C |
p.
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artikel
|
| 7 |
Biguanide-dihydropyrimidine dual scaffolds with impressive basicities according to DFT calculations
|
Koneshlou, Tayyebeh
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1225 |
C |
p.
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artikel
|
| 8 |
Chemical space of the singlet C4H8O2 species. A systematic theoretical analysis on their structural and thermochemical properties
|
Rózsa, Zsófia Borbála
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1225 |
C |
p.
|
artikel
|
| 9 |
Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory
|
Wang, Ling
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1225 |
C |
p.
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artikel
|
| 10 |
Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media
|
Bousba, Salim
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1225 |
C |
p.
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artikel
|
| 11 |
Computational study of chemical phenol glycosylation mechanism in the gas phase for modeling direct glycoconjugate formation in raw plant material
|
Tretyakova, Irina S.
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1225 |
C |
p.
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artikel
|
| 12 |
Coverage effect of surface oxygen vacancy on In2O3-catalyzed CO2 hydrogenation revealed by first principles-based microkinetic simulations
|
Li, Kun
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|
1225 |
C |
p.
|
artikel
|
| 13 |
Cumulative impact of classical, weak and sulfur-centered H-bonds on structure and energetic: Homodimers of formic acid and its thio derivatives
|
Monu,
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1225 |
C |
p.
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artikel
|
| 14 |
[3 + 2] Cycloaddition reaction of disubstituted-3-benzylidene succinimide with C, N-disubstituted nitrile imines for synthesizing spiro-heterocycles: A computational study
|
Amankwah, Gabriel
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1225 |
C |
p.
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artikel
|
| 15 |
Editorial Board
|
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1225 |
C |
p.
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artikel
|
| 16 |
Effect of shear deformation on the electronic and optical properties of stanane
|
Zhao, Jingwei
|
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|
1225 |
C |
p.
|
artikel
|
| 17 |
Effect of structural defects in graphene on the geometry and electronic properties of adsorbed lanthanide bisphthalocyanines: A DFT analysis
|
Mendoza-Domínguez, Carlos U.
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|
1225 |
C |
p.
|
artikel
|
| 18 |
Electronically tunable cyanoethynylethenes and Tetracyanobuta-1, 3-dienes based Push–pull organic chromophores for enhanced nonlinear optical Activity: A DFT perspective
|
Kumar, Rajneesh
|
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1225 |
C |
p.
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artikel
|
| 19 |
Electronic and work function-based glucose sensors on graphene, silicene, and germanene sheets – DFT studies
|
Devi P, Kalpana
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1225 |
C |
p.
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artikel
|
| 20 |
First-principles predictions of corrosion resistance of (0001) surface of Co and Co3X (X = Cr, Ni, Mn) compounds
|
Cao, Yong
|
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1225 |
C |
p.
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artikel
|
| 21 |
First-principles study on electronic and optical properties of sn-doped topological insulator Bi2Se3
|
Zheng, Shuang
|
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1225 |
C |
p.
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artikel
|
| 22 |
Impact of π-linker modifications on the photovoltaic performance of organic solar cells: A theoratical perspective
|
Rani, Asifa
|
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1225 |
C |
p.
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artikel
|
| 23 |
Kinetic parameters for H abstraction from the serine amino acid molecule
|
Al-Kwradi, Mubarak
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1225 |
C |
p.
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artikel
|
| 24 |
Modulating local coordination of Ni-Nx-C electrocatalysts for improving oxygen reduction activity by the first-principles calculations
|
Liu, Heyan
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1225 |
C |
p.
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artikel
|
| 25 |
Molecular dynamics simulation of the inhibition mechanism of factor XIa by Milvexian-like macrocyclic inhibitors
|
Li, Qinqin
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1225 |
C |
p.
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artikel
|
| 26 |
Na+ binding by benzyl halides: A DFT study
|
Parra, Rubén D.
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1225 |
C |
p.
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artikel
|
| 27 |
Niobium incorporation in 2D MoSe2 for lung cancer biomarkers detection: The first-principle study of sensitivity improvement
|
Barzegar, Maryam
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1225 |
C |
p.
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artikel
|
| 28 |
Nonadiabatic electron dynamics effects on high-harmonic generation spectrum of H 2 + : Minima and oscillatory pattern
|
Taghipour, S.
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1225 |
C |
p.
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artikel
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| 29 |
Panic and depressive disorders: DAM related to symptom control
|
Martínez, Ana
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1225 |
C |
p.
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artikel
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| 30 |
Particle on a ring model for polyacenes
|
Samuvel Michael, David
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1225 |
C |
p.
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artikel
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| 31 |
Perfluoro-methyl-vinyl-ether as SF6 alternative in insulation applications: A DFT study on the physiochemical properties and decomposition pathways
|
Sinha, Nidhi
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1225 |
C |
p.
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artikel
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| 32 |
Performance study of photocatalytic hydrogen production from ZnO double-walled nanotubes based on density functional theory
|
Zhao, Chen
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1225 |
C |
p.
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artikel
|
| 33 |
Spirocyclic isatin-derivative analogues: Solvation, structural, electronic, topological, reactivity properties, and anti-leukaemic biological evaluation
|
Parakkal, Sheryl Cherian
|
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1225 |
C |
p.
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artikel
|
| 34 |
π-stacking interactions between curcumin and aromatic ring of amino acids in amyloid fibrils: A theoretical study
|
Rohani Sarvestani, Zeinab
|
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1225 |
C |
p.
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artikel
|
| 35 |
Stoichiometric and reduced ceria surfaces: Atomic structure, energetics and electron localization
|
Al Aqtash, Nabil
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1225 |
C |
p.
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artikel
|
| 36 |
Study of skyrmions stability in strained VTe2 monolayer using DFT calculations and Monte-Carlo simulations
|
Garbouj, H.
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1225 |
C |
p.
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artikel
|
| 37 |
Study on structural detailing of gossypetin and its medicinal application in UV filtering, radical scavenging, and metal chelation open up through NCI, TD-DFT, QTAIM, ELF, and LOL analysis
|
Puthanveedu, Vinduja
|
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1225 |
C |
p.
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artikel
|
| 38 |
Study on the dissociation properties and spectra of chlorodifluoromethane under an external electric field
|
Yu, Cong
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|
1225 |
C |
p.
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artikel
|
| 39 |
Theoretical insights on pyrene end-capped thiophenes/furans and their suitability towards optoelectronic applications
|
Bhattacharya, Arka
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1225 |
C |
p.
|
artikel
|
| 40 |
Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds
|
Rasul, Hazhar Hamad
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1225 |
C |
p.
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artikel
|
| 41 |
Theoretical study of iodine compounds: Enthalpies of formation
|
Souza Silva, Cleuton de
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1225 |
C |
p.
|
artikel
|
| 42 |
Theoretical study on Cs-activation mechanism of two-dimensional GaN photocathode
|
Ren, Hemin
|
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|
1225 |
C |
p.
|
artikel
|
| 43 |
The stability and reactivity of neutral and charged aluminium doped carbon clusters (Al1,2C2-7 0,±)
|
Jarupula, Ramesh
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1225 |
C |
p.
|
artikel
|
| 44 |
Tuning electronic structure and chemical reactivity via oxidation state in molybdenum oxide
|
KATI, Ahmet
|
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1225 |
C |
p.
|
artikel
|
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