| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of graphitic-N and pyridinic-N doped graphene for catalytic oxygen reduction reactions
|
Wu, Han
|
|
|
1201 |
C |
p.
|
artikel
|
| 2 |
Ab inito exploration of nanocars as potential corrosion inhibitors
|
Berisha, Avni
|
|
|
1201 |
C |
p.
|
artikel
|
| 3 |
A comprehensive spectroscopic study of urocanic acid: OVGF and EOM-CCSD approaches
|
Abyar, Fatemeh
|
|
|
1201 |
C |
p.
|
artikel
|
| 4 |
A computational study on the formations of formamide analogues: Interesting chemistry by silicon analogues
|
Darla, Nagasuneetha
|
|
|
1201 |
C |
p.
|
artikel
|
| 5 |
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
|
Kaviani, Sadegh
|
|
|
1201 |
C |
p.
|
artikel
|
| 6 |
Adsorption of adrucil on [La-CTF-0]3+ system for drug delivery by density functional theory
|
Ibarra-Rodríguez, Marisol
|
|
|
1201 |
C |
p.
|
artikel
|
| 7 |
Amide imidic prototropic tautomerization of efavirenz, NBO analysis, hyperpolarizability, polarizability and HOMO–LUMO calculations using density functional theory
|
Jordaan, Maryam Amra
|
|
|
1201 |
C |
p.
|
artikel
|
| 8 |
Composition optimization for Al-Zn-Mg-Cu alloys based on thermodynamics and first-principles calculations
|
Zhang, Chao
|
|
|
1201 |
C |
p.
|
artikel
|
| 9 |
Corrigendum to “A novel interpretation of min-max theorem and principle in relativistic quantum chemistry” [Comput. Theoret. Chem. 1198 (2021) 113167]
|
Datta, Sambhu N.
|
|
|
1201 |
C |
p.
|
artikel
|
| 10 |
Doping alkali metal ions and introducing electron donor groups to fulleropyrrolidine derivatives: Large second-order nonlinear optical responses
|
Gao, Feng-Wei
|
|
|
1201 |
C |
p.
|
artikel
|
| 11 |
Editorial Board
|
|
|
|
1201 |
C |
p.
|
artikel
|
| 12 |
End-capped engineering of bipolar diketopyrrolopyrrole based small electron acceptor molecules for high performance organic solar cells
|
Akram, Maria
|
|
|
1201 |
C |
p.
|
artikel
|
| 13 |
First-principles studies on sensing properties of delta arsenene nanoribbons towards hexane and heptane molecules
|
Princy Maria, J.
|
|
|
1201 |
C |
p.
|
artikel
|
| 14 |
Graphite-supported single copper catalyst for electrochemical CO2 reduction: A first-principles approach
|
Lee, Chang-Mi
|
|
|
1201 |
C |
p.
|
artikel
|
| 15 |
Investigation of Structures, QTAIM, RDG, ADMET, and docking properties of SASC compound using experimental and theoretical approach
|
Kavitha, Natte
|
|
|
1201 |
C |
p.
|
artikel
|
| 16 |
Mechanism and kinetic study for the reaction of allyl cyanide with Cl atom in the presence of O2
|
Du, Benni
|
|
|
1201 |
C |
p.
|
artikel
|
| 17 |
Molecular engineering of thienothiophene or dithienopyrrole-based π-spacers for dye-sensitized solar cells (DSSCs) with D-π-A architecture: A DFT/TD-DFT study
|
Sarikavak, Kübra
|
|
|
1201 |
C |
p.
|
artikel
|
| 18 |
Pd-decorated GaN monolayer as a promising scavenger for SO2 and SOF2 in SF6 insulation equipment: A first-principles study
|
Jia, Pengfei
|
|
|
1201 |
C |
p.
|
artikel
|
| 19 |
Photoabsorption spectra of helicenes
|
Carmona-Espíndola, Javier
|
|
|
1201 |
C |
p.
|
artikel
|
| 20 |
Revisited the mechanism of cobalt(III) catalyzed cyanation of arenes and heteroarenes: A DFT study
|
Pal, Poulami
|
|
|
1201 |
C |
p.
|
artikel
|
| 21 |
SN1 reaction mechanisms of tert-butyl chloride in aqueous solution: What can be learned from reaction path search calculations and trajectory calculations for small hydrated clusters?
|
Otomo, Takuma
|
|
|
1201 |
C |
p.
|
artikel
|
| 22 |
Statistical abundance and stability of carbon nanostructures by combined condensation-annealing molecular dynamics simulations
|
Allouch, A.
|
|
|
1201 |
C |
p.
|
artikel
|
| 23 |
The influence of monomer deformation on triel and tetrel bonds between TrR3/TR4 (Tr = Al, Ga, In; T = Si, Ge, Sn) and N-base (N-base = HCN, NH3, CN−)
|
Wang, Xiaoting
|
|
|
1201 |
C |
p.
|
artikel
|
| 24 |
Theoretical and computational study on electronic effect caused by electron withdrawing/electron-donating groups upon the coumarin thiourea derivatives
|
Musawwir, Amtul
|
|
|
1201 |
C |
p.
|
artikel
|
| 25 |
Theoretical description of green solvents effect on electronic property and reactivity of Tert-butyl 4-formylpiperidine-1-carboxylate
|
Vimala, M.
|
|
|
1201 |
C |
p.
|
artikel
|
| 26 |
Theoretical investigation of impact sensitivity of nitrogen rich energetic salts
|
Pallewela, Gayani N.
|
|
|
1201 |
C |
p.
|
artikel
|
| 27 |
Theoretical studies on the products formed by cerium atom reacting with XF3 (X = N, P and As)
|
Huang, Zhengguo
|
|
|
1201 |
C |
p.
|
artikel
|
| 28 |
Thermochemical and kinetic studies of hydrogen abstraction reaction from C16H10 isomers by H atoms
|
Khiri, Dorra
|
|
|
1201 |
C |
p.
|
artikel
|
| 29 |
Using topological analysis of the electron density to study a geometry-electronic structure relationship in M (d5–10)…O and E…O (E = Se,Te) compounds
|
Pineda, Nahum Ramirez
|
|
|
1201 |
C |
p.
|
artikel
|
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