| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A quantum chemical study of excited states and thermally activated delayed fluorescence in tetracyanoquinodimethane
|
Iimori, Toshifumi
|
|
|
1199 |
C |
p.
|
artikel
|
| 2 |
A theoretical study of the photophysical properties of coumarin-carbohydrazone and coumarin-thiocarbohydrazone
|
Xia, Yong
|
|
|
1199 |
C |
p.
|
artikel
|
| 3 |
Catalytic hydrolysis mechanism of aminocarboxylester substrate by human carboxylesterase 1: A theoretical study on methylphenidate hydrolysis
|
Yan, Maocai
|
|
|
1199 |
C |
p.
|
artikel
|
| 4 |
Computational analysis of functional monomers used in molecular imprinting for promising COVID-19 detection
|
Cubuk, Hasan
|
|
|
1199 |
C |
p.
|
artikel
|
| 5 |
Computational study of the binding mode, action mechanism and potency of pregabalin through molecular docking and quantum mechanical descriptors
|
Meneses, Lorena
|
|
|
1199 |
C |
p.
|
artikel
|
| 6 |
DFT study of ligand binding in the β1 adrenergic receptor
|
Safarian, Daryna
|
|
|
1199 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
1199 |
C |
p.
|
artikel
|
| 8 |
H2O decomposition on Ir (111) surface with high-reactivity at room temperature: A first-principles study
|
Gao, Lu
|
|
|
1199 |
C |
p.
|
artikel
|
| 9 |
Hydrogen adsorption on Ge5 2−, Ge9 2− and Sn9 2− Zintl clusters: A DFT study
|
Sajid, Hasnain
|
|
|
1199 |
C |
p.
|
artikel
|
| 10 |
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
|
Bulat, Felipe A.
|
|
|
1199 |
C |
p.
|
artikel
|
| 11 |
Interpreting the nature of interactions in the inclusion complex of danofloxacin, a third-generation fluoroquinolone with Cucurbit[7]uril: A computational study
|
Pandya, Jalaja B.
|
|
|
1199 |
C |
p.
|
artikel
|
| 12 |
Investigation of hydrogen bonded structure of urea-water mixtures through Infra-red spectroscopy and non-covalent interaction (NCI) theoretical approach
|
Hammami, Ferid
|
|
|
1199 |
C |
p.
|
artikel
|
| 13 |
Optical and structural properties of cyanine dyes via electronic structure calculations
|
Galindo, L.A.
|
|
|
1199 |
C |
p.
|
artikel
|
| 14 |
Performance improvement of p-type dye sensitized solar cells by blending of dissimilar dyes
|
Bhattacharya, Sumantra
|
|
|
1199 |
C |
p.
|
artikel
|
| 15 |
Proton transfer free energy and enthalpy from water to methanol
|
Malloum, Alhadji
|
|
|
1199 |
C |
p.
|
artikel
|
| 16 |
QM study of carbon dioxide (CO2) and carbonyl sulfide (COS) degradation by cluster model of Carbonic anhydrase enzyme
|
Ghiasi, Mina
|
|
|
1199 |
C |
p.
|
artikel
|
| 17 |
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole
|
Asif, Misbah
|
|
|
1199 |
C |
p.
|
artikel
|
| 18 |
Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion
|
Domingo, Luis R.
|
|
|
1199 |
C |
p.
|
artikel
|
| 19 |
Structural phase diagram and bonding patterns of B x H y (x + y = 20) binary systems: A theoretical investigation
|
Xu, Chang
|
|
|
1199 |
C |
p.
|
artikel
|
| 20 |
Theoretical prediction of an NXeH4 + ion with N-Xe triple bond
|
Zhao, Rui
|
|
|
1199 |
C |
p.
|
artikel
|
| 21 |
Theoretical studies on CH4 combustion in O2/H2O atmosphere
|
Liu, Xu
|
|
|
1199 |
C |
p.
|
artikel
|
| 22 |
Tight-binding description of semiconductive conjugated polymers
|
Mousavi, Hamze
|
|
|
1199 |
C |
p.
|
artikel
|
| 23 |
Unexpected favourable noncovalent interaction between chlorine oxyanions (ClO x −; x = 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD(T)
|
Elgengehi, Sara M.
|
|
|
1199 |
C |
p.
|
artikel
|
Tijdschrift beschrijving