| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutants
|
Khakpour, Reza
|
|
|
26 |
11 |
|
article
|
| 2 |
Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study
|
Zhang, Jing
|
|
|
26 |
11 |
|
article
|
| 3 |
A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate
|
Khorief Nacereddine, Abdelmalek
|
|
|
26 |
11 |
|
article
|
| 4 |
A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles
|
Gowdini, E.
|
|
|
26 |
11 |
|
article
|
| 5 |
Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10)
|
Silva, Frederico Teixeira
|
|
|
26 |
11 |
|
article
|
| 6 |
Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes?
|
da Silva, Guilherme C. Q.
|
|
|
26 |
11 |
|
article
|
| 7 |
A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity
|
Abedini, Nastaran
|
|
|
26 |
11 |
|
article
|
| 8 |
Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions
|
Dong, Xuanchen
|
|
|
26 |
11 |
|
article
|
| 9 |
Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes
|
Akuamoah, Daniel Aboagye
|
|
|
26 |
11 |
|
article
|
| 10 |
Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules
|
Mehrabpour, Masoomeh
|
|
|
26 |
11 |
|
article
|
| 11 |
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH
|
Foadin, Crevain Souop Tala
|
|
|
26 |
11 |
|
article
|
| 12 |
Eigensolution techniques, expectation values and Fisher information of Wei potential function
|
Onate, C. A.
|
|
|
26 |
11 |
|
article
|
| 13 |
Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands
|
Aldoshin, S. M.
|
|
|
26 |
11 |
|
article
|
| 14 |
Gas separation using graphene nanosheet: insights from theory and simulation
|
Fatemi, S. Mahmood
|
|
|
26 |
11 |
|
article
|
| 15 |
GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems
|
Maia, Julio Daniel Carvalho
|
|
|
26 |
11 |
|
article
|
| 16 |
Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study
|
Yuan, Yongna
|
|
|
26 |
11 |
|
article
|
| 17 |
Halogen bonds on substituted dibromonitrobenzene derivatives
|
Ternavisk, Ricardo R.
|
|
|
26 |
11 |
|
article
|
| 18 |
Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis
|
Jha, Rajat Kumar
|
|
|
26 |
11 |
|
article
|
| 19 |
Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency
|
Holtomo, Olivier
|
|
|
26 |
11 |
|
article
|
| 20 |
In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists
|
de la Nuez Veulens, Ania
|
|
|
26 |
11 |
|
article
|
| 21 |
Mechanisms of ethyne oxidation catalyzed by LMnO3 (L = O−, Cl, NPH3, CH3, and Cp): a density functional theory study
|
Aniagyei, Albert
|
|
|
26 |
11 |
|
article
|
| 22 |
Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules
|
Bystrov, Vladimir S.
|
|
|
26 |
11 |
|
article
|
| 23 |
Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid
|
das Neves, Paulo A. P. F. G.
|
|
|
26 |
11 |
|
article
|
| 24 |
Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge)
|
Zhao, Qiang
|
|
|
26 |
11 |
|
article
|
| 25 |
New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT
|
Ahmadi, Aliakbar
|
|
|
26 |
11 |
|
article
|
| 26 |
Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approach
|
Naganathappa, Mahadevappa
|
|
|
26 |
11 |
|
article
|
| 27 |
On the Ruhemann’s Purple electronic spectrum: the role of torsion angle and coordination with Zn(II)
|
Rodrigues, Gerlânia F.
|
|
|
26 |
11 |
|
article
|
| 28 |
Overlap properties of chemical bonds in generic systems including unusual bonding situations
|
Moura, Renaldo T.
|
|
|
26 |
11 |
|
article
|
| 29 |
Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation
|
Yin, Z. K.
|
|
|
26 |
11 |
|
article
|
| 30 |
Photoinduced degradation of indigo carmine: insights from a computational investigation
|
Filho, Antonio H. da S.
|
|
|
26 |
11 |
|
article
|
| 31 |
Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach
|
Farooqi, Bilal Ahmad
|
|
|
26 |
11 |
|
article
|
| 32 |
Prediction of injection molding parameters for symmetric spur gear
|
Dhaduti, Sandeep C.
|
|
|
26 |
11 |
|
article
|
| 33 |
Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites
|
Wang, Xin-Ke
|
|
|
26 |
11 |
|
article
|
| 34 |
Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters
|
Galvão, Breno R. L.
|
|
|
26 |
11 |
|
article
|
| 35 |
The antioxidant capacity of an imidazole alkaloids family through single-electron transfer reactions
|
Pérez-González, Adriana
|
|
|
26 |
11 |
|
article
|
| 36 |
The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media
|
Adeniyi, Adebayo A.
|
|
|
26 |
11 |
|
article
|
| 37 |
Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors
|
Grillo, Igor Barden
|
|
|
26 |
11 |
|
article
|
| 38 |
Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials
|
Huang, Yan
|
|
|
26 |
11 |
|
article
|
| 39 |
van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions
|
Lu, Tian
|
|
|
26 |
11 |
|
article
|
Journal description