| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Adsorption and separation effects of typical metal nuclides on the WS2 surface: a DFT study
|
Chen, Haifei
|
|
|
143 |
4 |
|
article
|
| 2 |
A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ3–S)(CO)8(Cp)COOCH3], (Cp = η5-C5H4)
|
Al-Karaawi, Ali Abdulhasan Rasool
|
|
|
143 |
4 |
|
article
|
| 3 |
Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study
|
Hussain, Wajid
|
|
|
143 |
4 |
|
article
|
| 4 |
First-principles calculations on the structures and electronic properties of the TMW2On (TM = Mn–Ni, n = 1–6) clusters
|
Li, Zhi
|
|
|
143 |
4 |
|
article
|
| 5 |
Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference
|
Ruiz-López, Manuel F.
|
|
|
143 |
4 |
|
article
|
| 6 |
Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH2OO) + ROH (R=CH3, CH3CH2, and (CH3)2CH) reaction systems
|
Dash, Manas Ranjan
|
|
|
143 |
4 |
|
article
|
| 7 |
Insights into the HO· and HOO· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation
|
Kaur, Chhinderpal
|
|
|
143 |
4 |
|
article
|
| 8 |
Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study
|
Jelemenska, Ingrid
|
|
|
143 |
4 |
|
article
|
| 9 |
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer
|
Sumayya, P. C.
|
|
|
143 |
4 |
|
article
|
| 10 |
Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study
|
Pylypenko, Olena O.
|
|
|
143 |
4 |
|
article
|
| 11 |
Redox properties of PbO2, IrO2 and SnO2 (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble
|
Islas-Vargas, Claudia
|
|
|
143 |
4 |
|
article
|
| 12 |
Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states
|
Kakarlamudi, Akhil Chakravarthy
|
|
|
143 |
4 |
|
article
|
| 13 |
Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands
|
Mezouar, Hadj
|
|
|
143 |
4 |
|
article
|
Journal description