| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio quantum chemical study of microhydration of xylopyranose sugar
|
Yeole, Sachin D.
|
|
|
1206 |
C |
p.
|
artikel
|
| 2 |
A DFT study on the Ag-decorated AlP nanosheets as chemical sensor for recognition of adrucil drug
|
Cao, Yan
|
|
|
1206 |
C |
p.
|
artikel
|
| 3 |
A theoretical screening of the OH⋅⋅⋅π interaction between water and benzene using density-functional approaches: Effects of nonlocal exchange and long-range dispersion corrections in the true minimum
|
Queiroz, Murillo H.
|
|
|
1206 |
C |
p.
|
artikel
|
| 4 |
A theoretical survey on the FCN detection by the intrinsic and Ti-doped boron carbide nanosheet
|
Cao, Yan
|
|
|
1206 |
C |
p.
|
artikel
|
| 5 |
Can water molecules bind by the oxygen oxygen covalent bond? A confinement induced bonding
|
Kumar, Amit
|
|
|
1206 |
C |
p.
|
artikel
|
| 6 |
C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach
|
Ullah, Faizan
|
|
|
1206 |
C |
p.
|
artikel
|
| 7 |
Computational and theoretical study of graphitic carbon nitride (g-C3N4) as a drug delivery carrier for lonidamine drug to treat cancer
|
Asif, Khadija
|
|
|
1206 |
C |
p.
|
artikel
|
| 8 |
Computational probe for the geometrical structure and spectroscopic properties of Ga2Mgn + (n = 1–11) clusters
|
Wu, Jian-Bing
|
|
|
1206 |
C |
p.
|
artikel
|
| 9 |
Computational studies of the encapsulation of ibuprofen and paracetamol into cucurbit[7]uril
|
Gabriel de Lima, Paulo
|
|
|
1206 |
C |
p.
|
artikel
|
| 10 |
Conformations and tautomerisation between (Z)-4-(hydroxyethyl) isochroman-1, 3-dione and and 4-acetyl-3-hydroxyisochroman-1-one: A computational study through Energy, electron Distribution, vibrational analysis and hardness profiles
|
Chakraborty, Abhijit
|
|
|
1206 |
C |
p.
|
artikel
|
| 11 |
Detecting a novel motif of O6-methyl guanine DNA methyltransferase, a DNA repair enzyme, involved in interaction with proliferating cell nuclear antigen through a computer modeling approach
|
Gharouni, Marzieh
|
|
|
1206 |
C |
p.
|
artikel
|
| 12 |
DFT investigation of self-assembling, light-responsive azobenzene dithiol ligands
|
Singh, Ram
|
|
|
1206 |
C |
p.
|
artikel
|
| 13 |
DFT studies of camptothecins cytotoxicity I. Active and inactive forms of camptothecin
|
Štekláč, Marek
|
|
|
1206 |
C |
p.
|
artikel
|
| 14 |
Editorial Board
|
|
|
|
1206 |
C |
p.
|
artikel
|
| 15 |
Effect of confinement on the behavior of superhalogen and superalkali
|
Jha, Ruchi
|
|
|
1206 |
C |
p.
|
artikel
|
| 16 |
Effect of solvent on absorption and emission spectra of 2,2′-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study
|
Salma, Amrani
|
|
|
1206 |
C |
p.
|
artikel
|
| 17 |
Electronic and optical properties of adsorbed of Zr-atom on vacancy-defective graphene: First principles calculations
|
Ma, Guo-Liang
|
|
|
1206 |
C |
p.
|
artikel
|
| 18 |
Electronic structures and bonding properties of MSi12 − anions (M = V, Nb, and Ta)
|
Cao, Guo-Jin
|
|
|
1206 |
C |
p.
|
artikel
|
| 19 |
Energetic Windmill: Computational insight into guanidine-based nitroazole-substituted compounds as energetic materials
|
Li, Jing-Ru
|
|
|
1206 |
C |
p.
|
artikel
|
| 20 |
Enhanced adsorption properties of ZnO/GaN heterojunction for CO and H2S under external electric field
|
Jin, Yanxin
|
|
|
1206 |
C |
p.
|
artikel
|
| 21 |
First-principles investigation upon H2 and C2H2 adsorptions on the Ag-decorated InN monolayer for gas sensor development
|
Pi, Shouzhuang
|
|
|
1206 |
C |
p.
|
artikel
|
| 22 |
Harnessing aromaticity to obtain new powerful organic superbases based on phosphaallene ylide scaffold: A density functional theory study
|
Golpayegani, Fariba
|
|
|
1206 |
C |
p.
|
artikel
|
| 23 |
Insights into Weak and Covalent Interactions, Reactivity sites and Pharmacokinetic Studies of 4-Dimethylaminopyridinium Salicylate Monohydrate using Quantum Chemical Computation method
|
Tarika, J.D. Deephlin
|
|
|
1206 |
C |
p.
|
artikel
|
| 24 |
Investigations on transition properties of X1Σ+, A1Σ−, B1Δ, C1Π, D1Σ+, E1Π, and F1Σ+ states of PS+ cation
|
Liu, Hui
|
|
|
1206 |
C |
p.
|
artikel
|
| 25 |
Invoking chemical principles to predict the anions of dihydrooxazole family as prospective carbon capture moieties
|
Mukherjee, Uttama
|
|
|
1206 |
C |
p.
|
artikel
|
| 26 |
Numerical integration of overlap electron densities: Parallelization strategies for a good load balancing using OpenMP
|
Santos-Jr, Carlos V.
|
|
|
1206 |
C |
p.
|
artikel
|
| 27 |
TDDFT and AIM evaluation of the effect of H and F abstraction from the calix[8]BODIPY molecule
|
Hadi, Hamid
|
|
|
1206 |
C |
p.
|
artikel
|
| 28 |
Theoretical studies on the acid-catalyzed decompositions of HCHO and HCOOH: Mechanism and thermochemistry
|
Cao, Jia
|
|
|
1206 |
C |
p.
|
artikel
|
| 29 |
Understanding the photovoltaic performances of ZnSe quantum dot-fullerene nanocomposites: A computational study
|
Goswami, Biplab
|
|
|
1206 |
C |
p.
|
artikel
|
| 30 |
Why 2,6-di-methyl-β-cyclodextrin can encapsulate OH-substituted naphthalenes better than β-cyclodextrin: Binding pose, non-covalent interaction and solvent effect
|
Chen, Ke
|
|
|
1206 |
C |
p.
|
artikel
|
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