| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Absorption and stationary fluorescent spectra of molecular sensors in solution: A computational study
|
Giansanti, Luisa
|
|
|
1209 |
C |
p.
|
article
|
| 2 |
A density functional theory investigation of the reaction of water with Ce2O−
|
Harb, Hassan
|
|
|
1209 |
C |
p.
|
article
|
| 3 |
A theoretical study of HCN adsorption and width effect on co-doped armchair graphene nanoribbon
|
R., Deji
|
|
|
1209 |
C |
p.
|
article
|
| 4 |
Classification of small water clusters (SWCs) by (K, J, nO0)-X notation and study on conductive-like screening model (COSMO) densities of SWCs
|
Jong, Gwang-Chol
|
|
|
1209 |
C |
p.
|
article
|
| 5 |
Computational quantitation of the aldehyde forms of aldohexoses and disaccharides composed of d-glucose: Predictions of their reactivities in the Maillard reaction
|
Kato, Koichi
|
|
|
1209 |
C |
p.
|
article
|
| 6 |
Cumulant Lanczos tridiagonalization for calculation of the correlation energy in a molecule
|
Zhuravlev, A.K.
|
|
|
1209 |
C |
p.
|
article
|
| 7 |
Density functional theory study of BiRun (n = 3–20) clusters: Structural, electronic and adsorptive properties for hazardous gases
|
Yan, Li
|
|
|
1209 |
C |
p.
|
article
|
| 8 |
Density functional theory study of CL-20/Nitroimidazoles energetic cocrystals in an external electric field
|
Xu, Xiaosong
|
|
|
1209 |
C |
p.
|
article
|
| 9 |
DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug
|
Qusain Afzal, Qaba
|
|
|
1209 |
C |
p.
|
article
|
| 10 |
DFT study of the influence of boron/nitrogen substitution on the electronic and nonlinear optical properties of the benzene-substituted graphdiyne fragment
|
Hou, Na
|
|
|
1209 |
C |
p.
|
article
|
| 11 |
Different anchoring ligands for Ru complexes dyes and the effect on the performance of ZnO-based Dye-Sensitized Solar Cell (DSSC): A computational study
|
Portillo-Cortez, Karina
|
|
|
1209 |
C |
p.
|
article
|
| 12 |
Double pentavalent pnictogen-bonding interactions in the homodimers of pnictogenoxide species: CSD search and theoretical study
|
Ren, Bohui
|
|
|
1209 |
C |
p.
|
article
|
| 13 |
Editorial Board
|
|
|
|
1209 |
C |
p.
|
article
|
| 14 |
Effect of lanthanide fission product concentrations on the mechanical properties of UO2: A first principle based study
|
Vazhappilly, Tijo
|
|
|
1209 |
C |
p.
|
article
|
| 15 |
Effect of the explicit solvation of 2-propanol on the Darzens reaction mechanism: A computational study
|
Lakbaibi, Zouhair
|
|
|
1209 |
C |
p.
|
article
|
| 16 |
Exploring the stability and physical properties of double perovskite Cs2SnI6 by doping the Cl/Br atom: A DFT study
|
Guo, Shihui
|
|
|
1209 |
C |
p.
|
article
|
| 17 |
First-principles calculations to investigate structural, electronics, optical and elastic properties of Sn-based inorganic Halide-perovskites CsSnX3 (X = I, Br, Cl) for solar cell applications
|
Ur Rehman, Jalil
|
|
|
1209 |
C |
p.
|
article
|
| 18 |
First-principles screening in Cu-embedded PtSe2 monolayer as a potential gas sensor upon CO and HCHO in dry-type transformers
|
Wang, Haiming
|
|
|
1209 |
C |
p.
|
article
|
| 19 |
Group 13 monohalides [AX (A = B, Al, Ga and In; X = Halogens)] as alternative ligands for carbonyl in organometallics: Electronic structure and bonding analysis
|
Paularokiadoss, Francisxavier
|
|
|
1209 |
C |
p.
|
article
|
| 20 |
Lifetimes and intensities study for the γ and β systems of CN radicals extending to very high vibrational state
|
Liu, Lu
|
|
|
1209 |
C |
p.
|
article
|
| 21 |
Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur
|
Vera de la Garza, Cesar Gabriel
|
|
|
1209 |
C |
p.
|
article
|
| 22 |
Mechanism of diethylamine/DBU-catalyzed cycloaddition of azides to unsaturated aldehydes: A quantum mechanical investigation
|
Badawi, Mohammad Abd Al-Hakim
|
|
|
1209 |
C |
p.
|
article
|
| 23 |
Methylcyclohexane and methyl methacrylate sensing studies using γ-arsenene nanoribbon – A first-principles investigation
|
Chandiramouli, R.
|
|
|
1209 |
C |
p.
|
article
|
| 24 |
Minima on the (C6H6) + radical cation potential energy surface: A DFT exploration
|
Kharnaior, Kiew S.
|
|
|
1209 |
C |
p.
|
article
|
| 25 |
Novel modified BODIPY–C60 as photosensitizer in photodynamic therapy
|
Rahmani, Shirin
|
|
|
1209 |
C |
p.
|
article
|
| 26 |
Pd-decorated C3N monolayer as a potential toxic gas sensor in dry-type transformers: A first-principles study
|
Gao, Lu
|
|
|
1209 |
C |
p.
|
article
|
| 27 |
Potential application of Al and Si doped carbon nanotubes for metronidazole detection: A theoretical study
|
Salehpour, Mahboobeh
|
|
|
1209 |
C |
p.
|
article
|
| 28 |
Quantum-chemical calculations of physicochemical properties of high enthalpy 1,2,3,4- and 1,2,4,5-tetrazines annelated with polynitroderivatives of pyrrole and pyrazole. Comparison of different calculation methods
|
Volokhov, V.M.
|
|
|
1209 |
C |
p.
|
article
|
| 29 |
Quantum chemical study the interaction between thiotepa drug and silicon doped graphdiyne
|
Shahali, Ali
|
|
|
1209 |
C |
p.
|
article
|
| 30 |
Quasiclassical study of a termolecular reaction: Application to the HO2 collisional stabilization process
|
Mogo, César
|
|
|
1209 |
C |
p.
|
article
|
| 31 |
ReaxFF/lg molecular dynamics study on thermal decomposition mechanism of 1-methyl-2,4,5-trinitroimidazole
|
Bai, Hui
|
|
|
1209 |
C |
p.
|
article
|
| 32 |
RETRACTED: Application of Ca12O12 nanocage for detection of aluminum phosphide molecule: First-principles investigation
|
Jasim, Saade Abdalkareem
|
|
|
1209 |
C |
p.
|
article
|
| 33 |
Roles of various bridges on intramolecular charge Transfers, dipole moments and first hyperpolarizabilities of Donor-Bridge-Acceptor types of organic Chromophores: Theoretical assessment using Two-State model
|
Pant, Divya
|
|
|
1209 |
C |
p.
|
article
|
| 34 |
Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations
|
Siddique, Sabir Ali
|
|
|
1209 |
C |
p.
|
article
|
| 35 |
Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study
|
Rudharachari Maiyelvaganan, K.
|
|
|
1209 |
C |
p.
|
article
|
| 36 |
Size and surface coverage density are major factors in determining thiol modified gold nanoparticles characteristics
|
Farcas, A.
|
|
|
1209 |
C |
p.
|
article
|
| 37 |
Steric paths in confined hydrogen molecule inside carbon nanorings and fullerenes
|
Ghanavati, F.
|
|
|
1209 |
C |
p.
|
article
|
| 38 |
Structure and stability of Eu3+ complexes derivatives from non-steroidal anti-inflammatory drug ibuprofen through a DFT study
|
De Souza, Leonardo A.
|
|
|
1209 |
C |
p.
|
article
|
| 39 |
Theoretical-computational modelling of the L-alanine CD spectrum in water
|
Chen, Cheng Giuseppe
|
|
|
1209 |
C |
p.
|
article
|
| 40 |
Theoretical investigation of Ga-corrole based dyes with different spatial structure for dye-sensitized solar cells
|
Gao, Long-Jiang
|
|
|
1209 |
C |
p.
|
article
|
| 41 |
Theoretical investigation on the Ni atom-pair supported by N-doped graphene for the oxygen reduction reaction
|
Zhang, Ji
|
|
|
1209 |
C |
p.
|
article
|
| 42 |
Theoretical structural and thermochemical characterization of partially fluorinated alcohols
|
Badenes, María Paula
|
|
|
1209 |
C |
p.
|
article
|
| 43 |
Theoretical study of photovoltaic performances of Ru, Rh and Ir half sandwich complexes containing N,N chelating ligands in Dye-Sensitized Solar Cells (DSSCs). DFT and TD-DFT investigation
|
Kerraj, Said
|
|
|
1209 |
C |
p.
|
article
|
| 44 |
Thermochemical and kinetic studies of H-abstraction reaction of benzofurans and benzodioxins by H-atoms
|
Lizardo-Huerta, Juan-Carlos
|
|
|
1209 |
C |
p.
|
article
|
| 45 |
The simulation study of transport performance of HU drugs on functionalized graphene nanosheets based on the Density Functional Theory
|
Qin, Yong
|
|
|
1209 |
C |
p.
|
article
|
| 46 |
Uncovering the geometrical aspects of intramolecular hydrogen bond in meta-benziporphodimethenes through molecular tailoring approach
|
Ahluwalia, Deepali
|
|
|
1209 |
C |
p.
|
article
|
Journal description