| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio prediction of metallic nature of sp3-hybridized germanium structures
|
Merinov, Valeriy B.
|
|
|
1231 |
C |
p.
|
artikel
|
| 2 |
A DFT study of the isomer variety of dimer-core argento-carbon clusters: From “butterflies” to side-attached to core–shell systems
|
Naumkin, Fedor Y.
|
|
|
1231 |
C |
p.
|
artikel
|
| 3 |
Adsorptive removal of sulfur containing hydrocarbons from fuels using Mg12O12 nanotube: A density functional theory study
|
Ahmad, Ashfaq
|
|
|
1231 |
C |
p.
|
artikel
|
| 4 |
An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
|
Saadh, M.J.
|
|
|
1231 |
C |
p.
|
artikel
|
| 5 |
A new global potential energy surface for the BH2 molecule and dynamics studies of the B(2p2P) + H2 reaction
|
Zhao, Xumin
|
|
|
1231 |
C |
p.
|
artikel
|
| 6 |
Cd adsorption and detection by silver clusters supported on carbon dots surface: A computational study
|
Ambrusi, R.E.
|
|
|
1231 |
C |
p.
|
artikel
|
| 7 |
Coherent spin transport in an Fe-S protein
|
Matsuura, Yukihito
|
|
|
1231 |
C |
p.
|
artikel
|
| 8 |
Computational probing of tavaborole-graphene oxide dual therapeutic agent against the onychomycosis fungal infections
|
Ghanoun, Golnaz
|
|
|
1231 |
C |
p.
|
artikel
|
| 9 |
Computational study of electronic excitations properties in solvents, molecular interaction energies, topological and biological properties of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate
|
Selvakumari, S.
|
|
|
1231 |
C |
p.
|
artikel
|
| 10 |
Computational study on Thermal and morphological characteristics of Carbazochrome encapsulation capacity in Carbon nanotube
|
Sarwar, Syed Hassan
|
|
|
1231 |
C |
p.
|
artikel
|
| 11 |
Design and analysis of benzene fused conjugated molecules for organic Photovoltaics: A TD-DFT study on electronic and quantum chemical properties
|
Mohan, M. Gayathri
|
|
|
1231 |
C |
p.
|
artikel
|
| 12 |
DFT study of B substitution on the hydrogen storage properties of pt-modified conical cup-stacked carbon nanotube
|
Sui, Yinquan
|
|
|
1231 |
C |
p.
|
artikel
|
| 13 |
Editorial Board
|
|
|
|
1231 |
C |
p.
|
artikel
|
| 14 |
Effect of number of donor–acceptor repeat units and macrocyclic configuration on excited state properties in TADF emitters: A multiscale theoretical study
|
Liu, Meiqi
|
|
|
1231 |
C |
p.
|
artikel
|
| 15 |
Enhancing photovoltaic materials: DFT insights into structural modification of benzo [1, 2-b: 4, 5-b1]dithiophene unit (BDT)-based molecule
|
Doust Mohammadi, Mohsen
|
|
|
1231 |
C |
p.
|
artikel
|
| 16 |
Exploring the antiviral potency of γ-FP and PA compounds: Electronic characterization, non-covalent interaction analysis and docking profiling with emphasis on QTAIM aspects
|
Basha, A. Aathif
|
|
|
1231 |
C |
p.
|
artikel
|
| 17 |
Exploring the potential of ZnSe nanocage as a promising tool for CO2 and SO2 sensing: A computational study
|
Khalil, Nida
|
|
|
1231 |
C |
p.
|
artikel
|
| 18 |
First-principles study of H2S adsorption and dissociation on the Ni(111) and Cl-covered Ni(111) surfaces
|
Chen, Wenli
|
|
|
1231 |
C |
p.
|
artikel
|
| 19 |
Inelastic scattering of Li＋ with CO: New ab initio potential energy surface and quantum dynamics
|
Kumar, Abhinav
|
|
|
1231 |
C |
p.
|
artikel
|
| 20 |
Investigating the performance of BN nanotubes as drug delivery systems for Azacitidine and Decitabine anti-cancer drugs: A theoretical study
|
Makiabadi, Batoul
|
|
|
1231 |
C |
p.
|
artikel
|
| 21 |
Investigating the role of water molecules and its impact on the properties of hydrated vasodilator and anti-asthmatic theophylline agent
|
Romani, Davide
|
|
|
1231 |
C |
p.
|
artikel
|
| 22 |
Metal-adorned borophene for efficient glucose adsorption
|
Ibarra-Rodríguez, Marisol
|
|
|
1231 |
C |
p.
|
artikel
|
| 23 |
Methylamine (CH3NH2) dehydrogenase by pristine BN nanotube for H2 storage application: A DFT study
|
Anqi, Ali E.
|
|
|
1231 |
C |
p.
|
artikel
|
| 24 |
N⋯HN versus O⋯HN intramolecular hydrogen bonding in E- and Z-isomers of para-substituted phenylhydrazones: Differential nature of the H-bonds and the exception of para-CN substituent
|
Paul, Bijan K.
|
|
|
1231 |
C |
p.
|
artikel
|
| 25 |
Nonlinear optical properties and spectroscopic analysis of NB-pyrrole isosteres: Theoretical investigation
|
Gad, Shaimaa F.
|
|
|
1231 |
C |
p.
|
artikel
|
| 26 |
Novel buckled graphenylene-like InN and its strain engineering effects
|
Laranjeira, José A.S.
|
|
|
1231 |
C |
p.
|
artikel
|
| 27 |
Permeation of gabapentin through LAT1: A comparative study between graphene and cell membrane
|
Chibuko, Chizimuzo
|
|
|
1231 |
C |
p.
|
artikel
|
| 28 |
Physical properties of W2GaX (X=C, N, and F) based novel MAX phases; potential materials for applications in advanced electronic and optical devices
|
Ul Haq, Bakhtiar
|
|
|
1231 |
C |
p.
|
artikel
|
| 29 |
Pyrolysis and combustion reaction mechanisms of methyl palmitate with ReaxFF-MD method
|
Sun, Haoshan
|
|
|
1231 |
C |
p.
|
artikel
|
| 30 |
Remodeling and adsorption behavior of Co2+-doped SnO2 (221) crystal plane by H2O molecules
|
Liu, Run
|
|
|
1231 |
C |
p.
|
artikel
|
| 31 |
Study of structural characteristics and charge distribution in pyranocoumarins: A computational approach
|
More, Harshada
|
|
|
1231 |
C |
p.
|
artikel
|
| 32 |
Theoretical insights into transition metal clusters supported on graphyne as electrocatalysts for N2–to–NH3 conversion
|
Liu, Jiale
|
|
|
1231 |
C |
p.
|
artikel
|
| 33 |
Theoretical investigation of CB5H6(Hfac) and CB5H5(H2) carboranes: Combined MO and QTAIM analysis
|
Klyukin, Ilya N.
|
|
|
1231 |
C |
p.
|
artikel
|
| 34 |
Theoretical investigation of the vibrational and electronic properties of tetraphenylammonium and its boron, aluminum, gallium, carbon, silicon, germane, phosphorus and arsenic analogues
|
Umar, Yunusa
|
|
|
1231 |
C |
p.
|
artikel
|
| 35 |
Theoretical investigation on the N, O-hybrid donor ligands formed by pyridine rings and ester groups for extraction separation of actinides (III)
|
Qin Bai, Shan
|
|
|
1231 |
C |
p.
|
artikel
|
| 36 |
The solvation effect of photochromic nonlinear optical properties switch
|
Li, Ye-xuan
|
|
|
1231 |
C |
p.
|
artikel
|
Tijdschrift beschrijving