| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of water anchored in graphene pristine and vacancy-type defects
|
Tonel, Mariana Zancan
|
|
|
29 |
7 |
|
article
|
| 2 |
A computational and laboratory approach for the investigation of interactions of peptide conjugated natural terpenes with EpHA2 receptor
|
Goncalves, Beatriz G.
|
|
|
29 |
7 |
|
article
|
| 3 |
Adsorption of folic acid molecule on diphenylalanine peptide nanohole as a drug delivery in cancer treatment: a molecular dynamics simulation study
|
Marnani, Maryam Beheshti
|
|
|
29 |
7 |
|
article
|
| 4 |
A first-principles study of electronic and magnetic properties of 4d transition metals doped in Wurtzite GaN for spintronics applications
|
Shilkar, Omkar A.
|
|
|
29 |
7 |
|
article
|
| 5 |
Colloidal stability of graphene in aqueous medium: a theoretical approach through molecular dynamics
|
Montes-Zavala, I.
|
|
|
29 |
7 |
|
article
|
| 6 |
Computational exploration of Cu(II)-en chelate-catalyzed hydrolysis of O-isopropyl methylphosphonofluoridate
|
Khan, Md Abdul Shafeeuulla
|
|
|
29 |
7 |
|
article
|
| 7 |
Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates
|
Rangel-Peña, Uriel J.
|
|
|
29 |
7 |
|
article
|
| 8 |
Correction to: Bound state solutions of Schrödinger equation with Modified Mobius Square Potential (MMSP) and its thermodynamic properties
|
Okorie, Uduakobong S.
|
|
|
29 |
7 |
|
article
|
| 9 |
First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications
|
Moin, Muhammad
|
|
|
29 |
7 |
|
article
|
| 10 |
Impact of point vacancy defects on vibrational behaviour of three-walled carbon nanotubes
|
Ardeshana, Bhavik
|
|
|
29 |
7 |
|
article
|
| 11 |
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer’s disease
|
Firdoos, Sundas
|
|
|
29 |
7 |
|
article
|
| 12 |
Molecular dynamics investigation, Hirshfeld surface analysis, and molecular docking studies by quantum chemical evaluation of new novel NLO 5-hydroxy-3,6,7,8-tetramethoxyflavone
|
Parimala, K.
|
|
|
29 |
7 |
|
article
|
| 13 |
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs
|
Mao, Jian-sen
|
|
|
29 |
7 |
|
article
|
| 14 |
Novel octa-graphene-like structures based on GaP and GaAs
|
Laranjeira, José A. S.
|
|
|
29 |
7 |
|
article
|
| 15 |
On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study
|
Monteiro, F. F.
|
|
|
29 |
7 |
|
article
|
| 16 |
On the structural, electronic, and optical properties of L-histidine crystal: a DFT study
|
Pereira, F. A. R.
|
|
|
29 |
7 |
|
article
|
| 17 |
Photoelectric structure and magnetic changes caused by niobium disulfide adsorbing (non)-metal atoms under defects
|
Ni, JunJie
|
|
|
29 |
7 |
|
article
|
| 18 |
Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular I2- anion including breit interactions
|
de Macedo, Luiz Guilherme Machado
|
|
|
29 |
7 |
|
article
|
| 19 |
RETRACTED ARTICLE: Identification and sensing
of hydrogen fluoride (HF) on aluminum phosphide
(Al24P24) nanocage in both gas and
water phases: electronic study via density-functional theory computations
|
Abbas, Ali Kareem
|
|
|
29 |
7 |
|
article
|
| 20 |
Theoretical studies of Zn2+ complexes with alkyl xanthate ligands: a thermochemical, electronic energy decomposition, and natural bond orbital analysis
|
de Miranda, Daniella B.
|
|
|
29 |
7 |
|
article
|
| 21 |
The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds
|
Toropova, Alla P.
|
|
|
29 |
7 |
|
article
|
| 22 |
Tuning the transport properties of tetracene-based single-molecule junctions with chemical or structural variation of side and anchoring groups
|
Kaur, Rupendeep
|
|
|
29 |
7 |
|
article
|
| 23 |
Understanding the selection of catalytic pathway on graphene-supported nitrogen coordinated Ru-atom by ab initio molecular dynamics simulation
|
Ma, Wenqiang
|
|
|
29 |
7 |
|
article
|
Journal description