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titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A novel eco-friendly depressant Scutellaria Baicalensis Extract SBE and its performance on flotation separation of chalcopyrite from sphalerite: A combined experimental and mechanism investigation
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Yu, Juan
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591 |
C |
p.
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artikel
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| 2 |
Can different counter ions and their concentration modify the structural characteristics of aqueous solutions of uranyl ions? Atomistic insights from molecular dynamics simulations
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Singh, Amrit Pal
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591 |
C |
p.
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artikel
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| 3 |
Comment on “Relativistic spinless energies and thermodynamic properties of sodium dimer molecule”
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Fernández, Francisco M.
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591 |
C |
p.
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artikel
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| 4 |
Comment on: “Theoretical prediction of molar entropy of modified shifted Morse potential for gaseous molecules”
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Fernández, Francisco M.
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591 |
C |
p.
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artikel
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| 5 |
Computational study of the lattice type, band structure, and thermoelectric properties of LiSbX2 (X = S, Se, Te)
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Hamid, Muhammad
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591 |
C |
p.
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artikel
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| 6 |
Conformational analysis of riboflavin in aqueous solution: The influence of hydrogen bonding in riboflavin and FAD(2-) molecules on fluorescence parameters
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Smolin, Andrey G.
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591 |
C |
p.
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artikel
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| 7 |
Contents continued
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591 |
C |
p.
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artikel
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| 8 |
Could organoaluminium complexes act as prominent TADF emitters for designing efficient diode devices? A DFT/TDA simulation study
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Asiri, Jamilah A
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591 |
C |
p.
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artikel
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| 9 |
Diffusion mechanism of H and O at the interstitial sites of a Ti-Zr alloy sorbent: A first-principles investigation
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Zhu, Yang
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591 |
C |
p.
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artikel
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| 10 |
Editorial Board
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591 |
C |
p.
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artikel
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| 11 |
Effect of mechanical ball milling on the microstructure and radiation shielding performance of nano-PbO
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Mourad, M.M.
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591 |
C |
p.
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artikel
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| 12 |
Effect of quantum interference and doping on thermoelectric performance in GYNR and GYCNNR molecular junctions with PBCF-graphene nanoribbon electrodes
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Tang, Xu
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591 |
C |
p.
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artikel
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| 13 |
Exploring modeling techniques for predicting band gaps of Doped-ZnO: A Machine learning approach
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Lamouadene, Hajar
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591 |
C |
p.
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artikel
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| 14 |
First principles quantum analysis of essential physical properties of indium based stable delafossites XInO2 (X = Li, Rb) as an energy harvesting material
|
Jawad, Muhammad
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591 |
C |
p.
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artikel
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| 15 |
Fundamental physical features of the rhombohedral structure of double perovskite compounds Ba2NbBO6 (B = As, Sb, and Bi)
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Essaoud, Saber Saad
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591 |
C |
p.
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artikel
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| 16 |
Graphical abstract TOC
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591 |
C |
p.
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artikel
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| 17 |
Graphical abstract TOC
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591 |
C |
p.
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artikel
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| 18 |
Homogeneous-dispersed Bi-Ag bimetals over mesoporous TiO2 for enhanced photocatalytic reduction of nitrate
|
Guo, Xing-Fei
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591 |
C |
p.
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artikel
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| 19 |
Influence of central heteroatom and donor or acceptor groups on the linear and nonlinear optical properties of epindolidione derivatives using DFT study
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Rekhate, Pallavi N.
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591 |
C |
p.
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artikel
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| 20 |
Influence of vacancy defects on the diffusion of Li adsorbed atoms on arsenene and its role in Li-ion battery
|
Ali, Hussain
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591 |
C |
p.
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artikel
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| 21 |
Insights into NMR relaxation and susceptibility representation
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Auccaise, R.
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591 |
C |
p.
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artikel
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| 22 |
Insights into the electrochemical radical reaction of polycyclic aromatic amines from Clar’s aromatic π-sextet rule and NICS criteria
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Yan, Boning
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591 |
C |
p.
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artikel
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| 23 |
In-situ anion exchange preparation of Ag2S/Ag2CrO4 core–shell heterojunction with enhanced visible-light photocatalytic activity
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Pan, Yusong
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591 |
C |
p.
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artikel
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| 24 |
Investigation of gas-sensitive properties of N-confused porphyrin-like graphene composites: A viewpoint of first principle
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Wang, Yuxiu
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591 |
C |
p.
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artikel
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| 25 |
Investigations for hydrogen storage applications of XPtH3 (X = Cs, Fr) hydrides: A first principles study
|
Bakar, Abu
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591 |
C |
p.
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artikel
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| 26 |
Konjac glucomannan template based synthesis of porous ZnO nanostructures for enhanced ethanolamine gas detection
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Liu, Bowei
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591 |
C |
p.
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artikel
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| 27 |
Microwave-assisted directional and thermal properties of surface-adsorbed diatomic molecule
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Gambhir, Monica
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591 |
C |
p.
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artikel
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| 28 |
Molecular dynamics simulation of hydration expansion characteristics of Na-vermiculite
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Xu, Tao
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591 |
C |
p.
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artikel
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| 29 |
Molecular dynamics study on the impact of surface nanostructures and interfacial coupling strength on thermal transport at the Cu-water interface
|
Liu, Jiabing
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591 |
C |
p.
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artikel
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| 30 |
Molecular Insight into hydrogen storage of H2 + CH4 sII hydrates
|
Feng, Yiwei
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591 |
C |
p.
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artikel
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| 31 |
Nitrogen and boron coordinating atoms adjust single-atom catalyst anchored on divacancy defect graphene for highly efficient electrochemical oxygen reduction
|
Chen, Hsin-Tsung
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591 |
C |
p.
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artikel
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| 32 |
On the sensitivity of pristine and alkaline earth metal-decorated porphyrin-like porous C24N24 fullerenes toward dichlorosilane toxic gas: A DFT study
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Ibrahim, Mahmoud A.A.
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591 |
C |
p.
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artikel
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| 33 |
Performance analysis of activation functions in molecular property prediction using Message Passing Graph Neural Networks
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Chanana, Garima
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591 |
C |
p.
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artikel
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| 34 |
Phase stability and comparative systemic analysis of Cs2AlAgI6 for optical and thermoelectric applications within DFT framework
|
Ali, Mushtaq
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591 |
C |
p.
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artikel
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| 35 |
Predicting glass transition temperatures for OLED organics with random forest algorithm
|
Yu, Xinliang
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591 |
C |
p.
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artikel
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| 36 |
Preparation of core–shell structured Cu2O@NH2-MIL-125(Ti) MOF and efficient photocatalytic degradation of methylene blue
|
Sakeerali, C K
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591 |
C |
p.
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artikel
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| 37 |
Purification of distinct nano shapes from a mixtures of rods and spheres
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Ahmad, Imtiaz
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591 |
C |
p.
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artikel
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| 38 |
Quantum computational investigation of structural, energetic, and optical properties of quantum dots derived from 2D germagraphene
|
Chataoui, Hassan
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591 |
C |
p.
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artikel
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| 39 |
Structural and vibrational spectral analysis of polymorphs of anhydrous Acyclovir Using terahertz and Raman spectroscopy
|
Zhao, Qiuhui
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591 |
C |
p.
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artikel
|
| 40 |
Structural, Electronic, and mechanical insights into Rb2B’AgBr6 (B’ = Ga, Al, In) double Perovskites: Pathways to Lead-Free optoelectronics
|
Gil Rebaza, A.V.
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591 |
C |
p.
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artikel
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| 41 |
Structural, Electronic, and Transport Properties of ATcO3 (A = Ag, Au, Cd): A First-Principles Study
|
Khan, Saeed Ul Haq
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591 |
C |
p.
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artikel
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| 42 |
The charge and spin density of five LaBO3 perovskites (B=Sc, Ti, V, Cr and Co). A Mulliken analysis
|
El-Kelany, Khaled E.
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591 |
C |
p.
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artikel
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| 43 |
The inextricable links among adjacency matrix, incidence matrix, and topological indices
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Manivannan, P.
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591 |
C |
p.
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artikel
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| 44 |
The isomorphic dynamic properties of biomolecular matters and glass-forming materials
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Capaccioli, Simone
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591 |
C |
p.
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artikel
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| 45 |
Theoretical prediction of the reaction mechanism underlying the active phase of Bn (n = 3–5) and Cu-doped electron deficient Bn-1 clusters: Reduction of CO2
|
LIU, Hong-xia
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591 |
C |
p.
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artikel
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| 46 |
Theoretical study of low-lying electronic states of BiCl, BiBr, and BiI
|
Wang, Kai
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591 |
C |
p.
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artikel
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| 47 |
Theoretical study of the photovoltaic properties of dye-sensitized solar cells with novel D-A-π-A-type benzothiazole molecules as auxiliary acceptors
|
Shi, Hongxv
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591 |
C |
p.
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artikel
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| 48 |
Theoretical Systematic investigation as a Strategic Tool for the design of more efficient pure and doped MoS2 catalysts for CO2 Electroreduction
|
Vaiss, Viviane S.
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591 |
C |
p.
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artikel
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| 49 |
The tunable electronic and optical properties of WS2/PtO2 heterojunctions are calculated by first principles
|
Duan, Weiwei
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591 |
C |
p.
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artikel
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| 50 |
Transport behaviour of chaotropic and kosmotropic anions within unmodified and polyelectrolyte modified conical nanopore
|
Haider, M. Hamza Ali
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591 |
C |
p.
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artikel
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| 51 |
Understanding the alkali fusion activation mechanism of quartz treated by sodium hydroxide at atomic level
|
Ge, Wei
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591 |
C |
p.
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artikel
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