| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and kinetics study of the thermal unimolecular decomposition of 2-furfuryl alcohol
|
Xing, Lili
|
|
|
1202 |
C |
p.
|
artikel
|
| 2 |
Accurate estimation of singlet-triplet gap of strongly correlated systems by CCSD(T) method using improved orbitals
|
Mallick, Subhasish
|
|
|
1202 |
C |
p.
|
artikel
|
| 3 |
A DFT mechanistic study of two possible hydrolytic evolution pathways of thiamethoxam; implications in food and environmental safety
|
Nelson, Peter N.
|
|
|
1202 |
C |
p.
|
artikel
|
| 4 |
Algorithm to obtain the species distribution diagrams and solubility curves for depositing ZnS, ZnO, and Zn(OH)2 films in aqueous solution
|
Trejo-Ramos, A.I.
|
|
|
1202 |
C |
p.
|
artikel
|
| 5 |
Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions
|
Wang, Fufang
|
|
|
1202 |
C |
p.
|
artikel
|
| 6 |
Boosted electronic, optical, and NLO responses of homo P-nanoclusters via conducting polymeric substituents
|
El-Mansy, M.A.M.
|
|
|
1202 |
C |
p.
|
artikel
|
| 7 |
Computational molecular structure analysis, electronic properties (HOMO-LUMO, MEP), Hirshfeld surface analysis and third order nonlinear optical profiling of ninhydrin derivative with Z-scan studies
|
Priya, S.
|
|
|
1202 |
C |
p.
|
artikel
|
| 8 |
Computational study of chemical reaction and activation energy on the flow of F e 3 O 4 - G o / w a t e r over a moving thin needle: Theoretical aspects
|
Madhukesh, J.K.
|
|
|
1202 |
C |
p.
|
artikel
|
| 9 |
Conversion of methane to methanol on C-doped boron nitride: A DFT study
|
Akça, Aykan
|
|
|
1202 |
C |
p.
|
artikel
|
| 10 |
Corrigendum to “The interplay and the formation of σ-hole in the π⋯LiX and pseudo-π⋯LiX (X = F, Cl and CN) lithium bonds involving unsaturated and homocyclic hydrocarbons” [Comput. Theoret. Chem. 1186 (2020) 112899]
|
Rego, D.G.
|
|
|
1202 |
C |
p.
|
artikel
|
| 11 |
DFT, NBO, HOMO-LUMO, NCI, stability, Fukui function and hole – Electron analyses of tolcapone
|
Isravel, Antony Danish
|
|
|
1202 |
C |
p.
|
artikel
|
| 12 |
DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene
|
Fouejio, D.
|
|
|
1202 |
C |
p.
|
artikel
|
| 13 |
DFT study of chemical reactivity parameters of lithium polysulfide molecules Li2Sn ( 1 ≤ n ≤ 8 ) in gas and solvent phase
|
Cheviri, Meera
|
|
|
1202 |
C |
p.
|
artikel
|
| 14 |
DFT study of iminodiacetic acid functionalised polyaniline copolymer interaction with heavy metal ions through binding energy, stability constant and charge transfer calculations
|
Mallya, Ashwini N.
|
|
|
1202 |
C |
p.
|
artikel
|
| 15 |
Editorial Board
|
|
|
|
1202 |
C |
p.
|
artikel
|
| 16 |
Efficient triphenyleamine-based organic sensitizers for dye sensitized solar cells: Density functional theory study
|
Ouared, Ihssène
|
|
|
1202 |
C |
p.
|
artikel
|
| 17 |
Electronic and spectroscopic properties of A-series nerve agents
|
Vieira, Leandro A.
|
|
|
1202 |
C |
p.
|
artikel
|
| 18 |
Estimation of octanol-water partition coefficients of PCBs based on the solvation free energy
|
Li, Wanran
|
|
|
1202 |
C |
p.
|
artikel
|
| 19 |
Feasibility of using the anode functionalized with Calix[4]pyridine in lithium and sodium atom/ion batteries: DFT study
|
Azadi, Akram
|
|
|
1202 |
C |
p.
|
artikel
|
| 20 |
First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2
|
Tang, M.
|
|
|
1202 |
C |
p.
|
artikel
|
| 21 |
First-principles calculations to investigate structural and elastic properties of Y2C3 under external pressure
|
Alam, M. Shahin
|
|
|
1202 |
C |
p.
|
artikel
|
| 22 |
Flexible ansatz for N-body configuration interaction
|
Kim, Taewon D.
|
|
|
1202 |
C |
p.
|
artikel
|
| 23 |
Hydrogen shift isomerizations in the kinetics of the first and second oxidation mechanism of diethyl ether combustion
|
Xing, Lili
|
|
|
1202 |
C |
p.
|
artikel
|
| 24 |
Illustration of potential energy surface from DFT calculation along with fuzzy logic modelling for optimization of N-acetylglycine
|
Kanagathara, N.
|
|
|
1202 |
C |
p.
|
artikel
|
| 25 |
Insights into interactions of cellulose acetate and metal ions (Zn2+, Cu2+, and Ag+) in aqueous media using DFT study
|
Atmani, Hajar
|
|
|
1202 |
C |
p.
|
artikel
|
| 26 |
In silico drug designing for the identification of promising antagonist hit molecules against bradykinin receptor
|
Selvaraj, Manikandan
|
|
|
1202 |
C |
p.
|
artikel
|
| 27 |
Li@B40 and Na@B40 fullerenes serving as efficient carriers for anticancer nedaplatin drug: A quantum chemical study
|
Shakerzadeh, Ehsan
|
|
|
1202 |
C |
p.
|
artikel
|
| 28 |
Polyyne-metal complexes for use in molecular wire applications: A DFT insight
|
Balakrishnan, AbhayRam
|
|
|
1202 |
C |
p.
|
artikel
|
| 29 |
Potential application of BC3 nanotubes as a gamma-hydroxybutyric acid drug sensor: A DFT study
|
Wang, Xiaolin
|
|
|
1202 |
C |
p.
|
artikel
|
| 30 |
Quantum mechanical simulation of Molnupiravir drug interaction with Si-doped C60 fullerene
|
Parlak, Cemal
|
|
|
1202 |
C |
p.
|
artikel
|
| 31 |
Radical-scavenging activity characterization of a series of synthetic 3-phenylcoumarins
|
Karadjova, Veronika
|
|
|
1202 |
C |
p.
|
artikel
|
| 32 |
Reduction of sulfur dioxide using superalkalis: A theoretical perspective
|
Sarkar, Subhendu
|
|
|
1202 |
C |
p.
|
artikel
|
| 33 |
Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function
|
Strekalov, Mikhail L.
|
|
|
1202 |
C |
p.
|
artikel
|
| 34 |
Rovibrational properties of the A1Π – X1Σ+ system of the AlCl radical
|
Zhang, Jinping
|
|
|
1202 |
C |
p.
|
artikel
|
| 35 |
Stability, electronic structure, and magnetic moment of vanadium phthalocyanine grafted to the Au(111) surface
|
Mabrouk, Manel
|
|
|
1202 |
C |
p.
|
artikel
|
| 36 |
Symmetrized systematic molecular fragmentation model and its application for molecular properties
|
Masoumifeshani, Emran
|
|
|
1202 |
C |
p.
|
artikel
|
| 37 |
Synergistic effects of fluorine, chlorine and bromine-substituted end-capped acceptor materials for highly efficient organic solar cells
|
Muhammad Asif Iqbal, Malik
|
|
|
1202 |
C |
p.
|
artikel
|
| 38 |
The nature of halogen bond in model OC∙∙∙XY systems from the energy decomposition analysis perspective
|
Fojcik, Łukasz
|
|
|
1202 |
C |
p.
|
artikel
|
| 39 |
Theoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous
|
Cuesta, Sebastián A
|
|
|
1202 |
C |
p.
|
artikel
|
| 40 |
6-Thioguanine bimolecular formation for dual chelation of iron: DFT study
|
Harismah, Kun
|
|
|
1202 |
C |
p.
|
artikel
|
| 41 |
Transition properties of the X1Σ+, I1Σ−, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide
|
Zhang, Meng
|
|
|
1202 |
C |
p.
|
artikel
|
| 42 |
Tris-isopropyl-sily-ethynyl anthracene based small molecules for organic solar cells with efficient photovoltaic parameters
|
Qamar Kayani, Kiran
|
|
|
1202 |
C |
p.
|
artikel
|
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