| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A DFT approach towards understanding the thermal stability of TKX-50 and their key precursors through band gaps and MESP
|
Adak, P. K.
|
|
|
28 |
12 |
|
article
|
| 2 |
ADMETboost: a web server for accurate ADMET prediction
|
Tian, Hao
|
|
|
28 |
12 |
|
article
|
| 3 |
A first-principles study: single-layer TiS2 modified by non-metal doping
|
Chen, Shu
|
|
|
28 |
12 |
|
article
|
| 4 |
Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties
|
Gul, Shehla
|
|
|
28 |
12 |
|
article
|
| 5 |
A molecular dynamics study on the diffusion and imprint ability of spectinomycin under different sizes of aniline oligomers
|
Douykhumklaw, Chanadan
|
|
|
28 |
12 |
|
article
|
| 6 |
Cancer regulator EGFR-ErbB4 heterodimer is stabilized through glycans at the dimeric interface
|
Motamedi, Zahra
|
|
|
28 |
12 |
|
article
|
| 7 |
Comprehensive theoretical study on safety performance and mechanical properties of 3-nitro-1,2,4-triazol-5-one (NTO)–based polymer-bonded explosives (PBXs) via molecular dynamics simulation
|
Huang, Ying
|
|
|
28 |
12 |
|
article
|
| 8 |
Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines
|
Wang, Guixiu
|
|
|
28 |
12 |
|
article
|
| 9 |
Computer simulation and modeling the metal to insulating transition of liquid mercury via pair, empirical, and many-body potentials
|
Karimi, Hedayat
|
|
|
28 |
12 |
|
article
|
| 10 |
Designing a humanized immunotoxin based on DELTA-stichotoxin-Hmg2a toxin: an in silico study
|
Ghesmati, Zeinab
|
|
|
28 |
12 |
|
article
|
| 11 |
Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior
|
Hameed, Shanza
|
|
|
28 |
12 |
|
article
|
| 12 |
DFT study on the removal of polyacrylamide by titanium dioxide nanoparticles/polyacrylonitrile (rTiO2@PAC) composite in aqueous solutions
|
Mahdavian, Leila
|
|
|
28 |
12 |
|
article
|
| 13 |
Diffusion coefficients of electrorheological complex (dusty) plasmas
|
Shakoori, Muhammad Asif
|
|
|
28 |
12 |
|
article
|
| 14 |
5D-QSAR studies of 1H-pyrazole derivatives as EGFR inhibitors
|
Qin, Daogang
|
|
|
28 |
12 |
|
article
|
| 15 |
Evaluation of darrow red–organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studies
|
Takeshita, Tatsuya
|
|
|
28 |
12 |
|
article
|
| 16 |
Exploring the thermal conductivity and mechanical properties of BN-doped graphyne
|
Senturk, Ahmet Emin
|
|
|
28 |
12 |
|
article
|
| 17 |
Hydrogen-bonded networks in alcohol-acetone binary mixtures: molecular dynamics study
|
U, Abdulkareem
|
|
|
28 |
12 |
|
article
|
| 18 |
Impact of end-group modifications and planarity on BDP-based non-fullerene acceptors for high-performance organic solar cells by using DFT approach
|
Saeed, Muhammad Umar
|
|
|
28 |
12 |
|
article
|
| 19 |
Influence of the metal − support and metal − metal interactions on Pd nucleation and NO adsorption in a Pd4/γ-Al2O3 (110D) model
|
Prates, Letícia M.
|
|
|
28 |
12 |
|
article
|
| 20 |
In silico evaluation of flavonoids as potential inhibitors of SARS-CoV-2 main nonstructural proteins (Nsps)—amentoflavone as a multitarget candidate
|
Portilla-Martínez, Andrés
|
|
|
28 |
12 |
|
article
|
| 21 |
Investigating a nickel-decorated fullerene for adsorbing tespa anticancer: drug delivery assessments
|
Al-Anbari, Hayder Hamid
|
|
|
28 |
12 |
|
article
|
| 22 |
Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry
|
de Souza Silva, Cleuton
|
|
|
28 |
12 |
|
article
|
| 23 |
Modeling studies on the role of vitamins B1 (thiamin), B3 (nicotinamide), B6 (pyridoxamine), and caffeine as potential leads for the drug design against COVID-19
|
Aghamohammadi, Mohammad
|
|
|
28 |
12 |
|
article
|
| 24 |
Quantum chemical modeling of the thermodynamics of the formation of Au(III), Pd(II), and Pt(II) chloride complexes
|
Petrov, Alexander I.
|
|
|
28 |
12 |
|
article
|
| 25 |
ReaxFF molecular dynamics simulations on thermal decomposition of RDX-based CMDB propellants
|
Wei, Huanan
|
|
|
28 |
12 |
|
article
|
| 26 |
Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications
|
Kosar, Naveen
|
|
|
28 |
12 |
|
article
|
| 27 |
Simulation and experimental study on the incompatibility issue between ADN and isocyanate
|
Sheibani, Nasser
|
|
|
28 |
12 |
|
article
|
| 28 |
Single-layered fluorinated graphene nanopores for H2/CH4 and H2/CO2 separation with high efficiency and selectivity
|
Wang, Tian
|
|
|
28 |
12 |
|
article
|
| 29 |
Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules
|
Mohammadtabar, Fatemeh
|
|
|
28 |
12 |
|
article
|
| 30 |
The adsorption and dissociation of hydrogen sulfide on transition metal atoms decorated graphdiyne: a first-principles calculation
|
Wang, Yifei
|
|
|
28 |
12 |
|
article
|
| 31 |
Theoretical insight into the acidity and cooperativity effect of the LLM-105∙(HNO3)2 system
|
Chang, Shuang-jun
|
|
|
28 |
12 |
|
article
|
| 32 |
Theoretically unveiling the effect of solvent polarities on ESDPT mechanisms and photophysical properties of hydroxyanthraquinones
|
Xu, Xin
|
|
|
28 |
12 |
|
article
|
| 33 |
Theoretical research on performances of CL-20/HMX cocrystal explosive and its based polymer bonded explosives (PBXs) by molecular dynamics method
|
Hang, Gui-yun
|
|
|
28 |
12 |
|
article
|
Journal description