| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio characterization of the potential energy profiles for the multi-channel reactions: H/Cl + CH3OH
|
Tao, Chun
|
|
|
1217 |
C |
p.
|
artikel
|
| 2 |
A comparative DFT study of ethanol steam reforming over Co(100) and CoO(100) surfaces: Molecular reaction mechanism
|
Zhu, Shufang
|
|
|
1217 |
C |
p.
|
artikel
|
| 3 |
A computational mechanistic study of the hydrolytic degradation of three common pyrethroid insecticides
|
Nelson, Peter N.
|
|
|
1217 |
C |
p.
|
artikel
|
| 4 |
Adsorption of CO, NO, and SO2 gases on pristine and single Ni3 cluster doped arsenene monolayer for its potential application as sensor or adsorbent by density functional theory study
|
Wu, Dandan
|
|
|
1217 |
C |
p.
|
artikel
|
| 5 |
A NMR hybrid J-coupling alternation (hJCA) parameter linearly correlated to properties of intermolecular H-bonded chains
|
Oliveira, João P.C.
|
|
|
1217 |
C |
p.
|
artikel
|
| 6 |
Applications of the Vienna Ab initio simulation package, DFT and molecular interaction studies for investigating the electrochemical stability and solvation performance of non-aqueous NaMF6 electrolytes for sodium-ion batteries
|
Kubaib, Attar
|
|
|
1217 |
C |
p.
|
artikel
|
| 7 |
A stability analysis of choline chloride: urea deep eutectic solvent using density functional theory
|
Santra, Mahula
|
|
|
1217 |
C |
p.
|
artikel
|
| 8 |
Bandgap prediction on small thermoelectric material dataset via instance-based transfer learning
|
Zhu, Cong
|
|
|
1217 |
C |
p.
|
artikel
|
| 9 |
Comparative analyses and molecular videography of MD simulations on WT human SOD1
|
Workman, Aron S.
|
|
|
1217 |
C |
p.
|
artikel
|
| 10 |
Critical analysis of radical scavenging properties of atorvastatin in methanol recently estimated via density functional theory
|
Bâldea, Ioan
|
|
|
1217 |
C |
p.
|
artikel
|
| 11 |
Deposition mechanism of molecular S8 on the dolomite surface
|
Yue, Shuangli
|
|
|
1217 |
C |
p.
|
artikel
|
| 12 |
Designing of symmetrical A-D-A type non-fullerene acceptors by side-chain engineering of an indacenodithienothiophene (IDTT) core based molecule: A computational approach
|
Waqas, Muhammad
|
|
|
1217 |
C |
p.
|
artikel
|
| 13 |
DFT study on aerial degradation of product radicals derived from the reaction of 1H–Heptafluorocyclopentene (cyc‐CF2CF2CF2CF = CH − ) with OH radical
|
Kumar Yadav, Ajay
|
|
|
1217 |
C |
p.
|
artikel
|
| 14 |
DFT study on decomposition of hydrazine nitrate on Ir(100) surface
|
Li, Shantong
|
|
|
1217 |
C |
p.
|
artikel
|
| 15 |
Editorial Board
|
|
|
|
1217 |
C |
p.
|
artikel
|
| 16 |
Effect of 4-Hydroxy- l -proline-containing podands on the stereoselectivity of Biginelli reaction according to molecular dynamics
|
Borodina, Olga
|
|
|
1217 |
C |
p.
|
artikel
|
| 17 |
Effect of proximal electronegative functionalities on the energetics of strained hydrogen bonds: A computational investigation
|
Ganguly, Aniruddha
|
|
|
1217 |
C |
p.
|
artikel
|
| 18 |
Electronic and structure conformational analysis (HOMO-LUMO, MEP, NBO, ELF, LOL, AIM) of hydrogen bond binary liquid crystal mixture: DFT/TD-DFT approach
|
Sundaram, S.
|
|
|
1217 |
C |
p.
|
artikel
|
| 19 |
Exploring electronic structure and spectral properties of nitrogen-doped boron clusters B n N with n = 10 – 20
|
Deng, Cheng-Hong
|
|
|
1217 |
C |
p.
|
artikel
|
| 20 |
Exploring the effect of layer spacing of graphene for lithium single-atom diffusion using first principles calculations
|
Li, Jiarui
|
|
|
1217 |
C |
p.
|
artikel
|
| 21 |
Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study
|
Paularokiadoss, Francisxavier
|
|
|
1217 |
C |
p.
|
artikel
|
| 22 |
First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite
|
Manzoor, Mumtaz
|
|
|
1217 |
C |
p.
|
artikel
|
| 23 |
First-principles study of the structural and electronic properties of LiFePO4 by graphene and N-doped graphene modification
|
Yao, Chi
|
|
|
1217 |
C |
p.
|
artikel
|
| 24 |
Geometries and electronic structures of Pn − 1Al (n = 20–40) cages: A DFT study
|
Yao, Chang Hong
|
|
|
1217 |
C |
p.
|
artikel
|
| 25 |
Improvement ofthe performance of graphene/Al(111) interface with defect mode and doped mode
|
Li, Dongbo
|
|
|
1217 |
C |
p.
|
artikel
|
| 26 |
Insights of hydrogen adsorption and dissociation on Ni doped Mg4 clusters: A DFT study
|
Boruah, Bishwajit
|
|
|
1217 |
C |
p.
|
artikel
|
| 27 |
Inspection the potential of B3O3 monolayer as a carrier for flutamide anticancer delivery system
|
Barzan Talab, Maysam
|
|
|
1217 |
C |
p.
|
artikel
|
| 28 |
Intermolecular hydrogen bond and π-π stacking improve electron mobility of phenanthroline-based electron-transporting materials
|
Zhang, Zemin
|
|
|
1217 |
C |
p.
|
artikel
|
| 29 |
IR, UV-visible, NMR spectra and aromaticity of the covalent organic tetraoxa[8]circulene frameworks
|
Karaush-Karmazin, Nataliya
|
|
|
1217 |
C |
p.
|
artikel
|
| 30 |
Ln@C60 endohedral fullerenes: A DFT analysis for the complete series from lanthanum to lutetium
|
Martínez-Flores, César
|
|
|
1217 |
C |
p.
|
artikel
|
| 31 |
Low-lying excited states of Diphenylpolyenes and its derivatives in singlet fission: A Density Matrix Renormalization Group study
|
Karmakar, Naomi
|
|
|
1217 |
C |
p.
|
artikel
|
| 32 |
Molecular interaction with defected h-BN
|
Mondinos, Nicholas
|
|
|
1217 |
C |
p.
|
artikel
|
| 33 |
Molecular simulations of CRANADs to disclose a specific cyanide sensor in aqueous media
|
Sherin, D.R.
|
|
|
1217 |
C |
p.
|
artikel
|
| 34 |
Multi-equilibrium approach to study cyclodextrins host–guest systems with GFN2-xTB quantum method: A case study of phosphorothioates included in β-cyclodextrin
|
Anconi, Cleber Paulo Andrada
|
|
|
1217 |
C |
p.
|
artikel
|
| 35 |
Nonlinear optical activity of piperazine-1,4-diium bis(sulfanilate) compound
|
Steffy, Adlin D.
|
|
|
1217 |
C |
p.
|
artikel
|
| 36 |
O- or/and S-functionalized Cr2C as electrode material for metal-ion (Li, Na, K, and Mg) batteries: A first principles study
|
Li, Yuanhao
|
|
|
1217 |
C |
p.
|
artikel
|
| 37 |
Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies
|
Karton, Amir
|
|
|
1217 |
C |
p.
|
artikel
|
| 38 |
Potential of zinc carbide 2D monolayers as a new drug delivery system for nitrosourea (NU) anti-cancer drug
|
Hammadi Fahad, Israa
|
|
|
1217 |
C |
p.
|
artikel
|
| 39 |
Quantum chemical calculations of IR spectra of heparin disaccharide subunits
|
Monakhova, Yulia B.
|
|
|
1217 |
C |
p.
|
artikel
|
| 40 |
Reaction of CHCl − with HCHO and H2O: A theoretical study
|
Junxi, Liang
|
|
|
1217 |
C |
p.
|
artikel
|
| 41 |
Reversible hydrogen storage capacity of vanadium decorated small boron clusters (BnV2, n = 6–10): A dispersion corrected density functional study
|
Ray, Shakti S
|
|
|
1217 |
C |
p.
|
artikel
|
| 42 |
Spectroscopic studies of 5-fluoro-1H-pyrimidine-2,4-dione adsorption on nanorings, solvent effects and SERS analysis
|
Al-Otaibi, Jamelah S.
|
|
|
1217 |
C |
p.
|
artikel
|
| 43 |
Stimulation calculation of desulfurization mechanisms dominated by free radicals reactions during pyrolysis of thiophenes under water vapor atmosphere
|
Cheng, Ya
|
|
|
1217 |
C |
p.
|
artikel
|
| 44 |
Structural, electronic, spectroscopic and molecular docking analysis of novel hetero oxetane ring compound
|
Sinha, Prashasti
|
|
|
1217 |
C |
p.
|
artikel
|
| 45 |
Surface enhanced Raman spectra (SERS) and computational study of gemcitabine drug adsorption on to Au/Ag clusters with different complexes: Adsorption behavior and solvent effect (IEFPCM) – Anticancer agent
|
Mahar, Nasurullah
|
|
|
1217 |
C |
p.
|
artikel
|
| 46 |
Synthesis of nano-gypsum: A computational approach to encounter soil salinity and land degradation
|
Patle, Tirunima
|
|
|
1217 |
C |
p.
|
artikel
|
| 47 |
The molecular structure, spectroscopic properties and partition functions of C3H2S isomers: An ab initio study
|
Song, Xiaomin
|
|
|
1217 |
C |
p.
|
artikel
|
| 48 |
Theoretical investigation for the reactions of hydrogen atom with dimethyl sulfide, ethyl methyl sulfide: Mechanism and kinetics properties
|
Shi, Gai
|
|
|
1217 |
C |
p.
|
artikel
|
| 49 |
Theoretical investigation of efficient perovskite solar cells employing simple carbazole as hole transporting materials
|
El Aallaoui, Najla
|
|
|
1217 |
C |
p.
|
artikel
|
| 50 |
Theoretical SERS study of the strength and suitability of Cu12 nanostar for SERS: Complete theoretical studies, coinage metal SM12 comparisons, benzothiazole (BTH) adsorbent
|
Al-Otaibi, Jamelah S.
|
|
|
1217 |
C |
p.
|
artikel
|
| 51 |
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with pharmacological analysis on methyl nicotinate
|
Vennila, M.
|
|
|
1217 |
C |
p.
|
artikel
|
| 52 |
Theoretical study of the cis–trans isomerization mechanism of azobenzene containing carboxy groups
|
Zhao, Jianqiang
|
|
|
1217 |
C |
p.
|
artikel
|
| 53 |
Theoretical study of the one- and two-photon absorption cross-section of substituted polyaryl pyridine-based compounds
|
Guinra, Matkréo
|
|
|
1217 |
C |
p.
|
artikel
|
| 54 |
Theoretical study on several important decomposition paths of FOX-7 and its derivatives
|
Shang, Fangjian
|
|
|
1217 |
C |
p.
|
artikel
|
| 55 |
Theoretical study on the degradation mechanism of propranolol in aqueous solution initiated by hydroxyl and sulfate radicals
|
Wang, Yan
|
|
|
1217 |
C |
p.
|
artikel
|
| 56 |
The role of water and acid catalysis in the reaction of acetone with hydrogen peroxide: A DFT study
|
Woodford, Jeffrey N.
|
|
|
1217 |
C |
p.
|
artikel
|
| 57 |
The thermal decomposition and interaction mechanism of HFC-245fa/HFC-227ea mixture: A reactive molecular dynamic simulation and density functional method calculation study
|
Huo, Erguang
|
|
|
1217 |
C |
p.
|
artikel
|
| 58 |
Trimers formed by formaldehyde with hydrogen fluoride: Structures, energetics, and infrared absorption spectra
|
Asfin, R.E.
|
|
|
1217 |
C |
p.
|
artikel
|
| 59 |
Triplet-quintet spin-crossover efficiency in β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+
|
Murakami, Tatsuhiro
|
|
|
1217 |
C |
p.
|
artikel
|
| 60 |
Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches
|
Akter Piya, Afiya
|
|
|
1217 |
C |
p.
|
artikel
|
| 61 |
Unraveling the synergic effect of H2O in CO2 capture by aminoalcohols
|
Wang, Kui
|
|
|
1217 |
C |
p.
|
artikel
|
Tijdschrift beschrijving