| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio the thermodynamic properties and UV spectrum of AlCl+
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Fang, Nan
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856 |
C |
p.
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artikel
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| 2 |
A comparative DFT study of borophene as a promising drug delivery vehicle for carmustine and nitrosourea anti-cancer drugs
|
Khalid, Swera
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856 |
C |
p.
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artikel
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| 3 |
Addition of CuO to form CuO/TiO2 and CuO/ZnO heterojunctions for photocatalytic CO2 conversion to methanol
|
Kumar Sahoo, Sunil
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856 |
C |
p.
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artikel
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| 4 |
A hydration model of actinide complexes by exploring their multiple minima hypersurface: The case of uranyl cation
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Guerra-Barroso, Alberto
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856 |
C |
p.
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artikel
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| 5 |
A new perspective on the photochromism and polysulfide radical changes in sodalite
|
Yang, Biao
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856 |
C |
p.
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artikel
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| 6 |
BaZrO3 and its application as a photocatalyst for Rhodamine B removal
|
Fernandes, Daiane
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856 |
C |
p.
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artikel
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| 7 |
Boron nitride graphite intercalated with carbon-boron-nitride fullerenes for enhanced hydrogen storage
|
Peng, Xuan
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856 |
C |
p.
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artikel
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| 8 |
Boron nitride nanotube confining selected platinum group metal (PGM=Pd and Pt) single atoms catalysts for efficient CO oxidation: Theoretical insight into confinement effect
|
Ning, Cai
|
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|
856 |
C |
p.
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artikel
|
| 9 |
Contents continued
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856 |
C |
p.
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artikel
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| 10 |
Design of cross-linked hard carbon with high initial coulombic efficiency for sodium-ion batteries anode
|
Li, Xue
|
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856 |
C |
p.
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artikel
|
| 11 |
Detection of nanopores with the scanning ion conductance microscopy: A simulation study
|
Qiu, Yinghua
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856 |
C |
p.
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artikel
|
| 12 |
Detection of six glucocorticoids using a nanogold-glucocorticoid receptor-based biosensor
|
Zhao, Guozheng
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856 |
C |
p.
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artikel
|
| 13 |
Development of a robust Machine learning model for Ames test outcome prediction
|
Sankar Borah, Gori
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856 |
C |
p.
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artikel
|
| 14 |
DFT modeling of reaction of H2 with O2 pre-adsorbed on In2O3(011) surface
|
Kurmangaleev, K.S.
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856 |
C |
p.
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artikel
|
| 15 |
Editorial Board
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856 |
C |
p.
|
artikel
|
| 16 |
Effect of reverse conjugated structure on charge transfer and photoabsorption characteristics of multi-branched molecules
|
Zhang, Ding
|
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856 |
C |
p.
|
artikel
|
| 17 |
Effects of hydrophilic groups of polymer on change in hydrogen-bonding structure of water in hydrogels during dehydration
|
Sugiyama, Hitoshi
|
|
|
856 |
C |
p.
|
artikel
|
| 18 |
Efficient adsorption of sodium oleate from wastewater with graphene oxide/polyethyleneimine composite hydrogel: Performance and mechanism
|
Weng, Xiaoqing
|
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|
856 |
C |
p.
|
artikel
|
| 19 |
Electric field induced dissociation of a confined hydrogen molecule
|
Micca Longo, Gaia
|
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|
856 |
C |
p.
|
artikel
|
| 20 |
Electrode engineering strategies for boosting the performance of Ni Co Al − LDH in supercapacitor application
|
Hariprasath, K.R.
|
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856 |
C |
p.
|
artikel
|
| 21 |
Electronic structure of ultrathin single-walled platinum nanotubes
|
Merinov, Valeriy B.
|
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856 |
C |
p.
|
artikel
|
| 22 |
Enhanced band gap energy of one-pot mechano-synthesized Ag3PO4 for Orange G photodegradation under visible light irradiation: An in-depth experimental and DFT studies
|
Ait Baha, Ali
|
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|
856 |
C |
p.
|
artikel
|
| 23 |
Enhancing hydrogen oxidation by Modulating Ru species on Ni3N@Mo2C through a Support-Induced Strategy
|
Akeno Nyaaba, Albert
|
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|
856 |
C |
p.
|
artikel
|
| 24 |
Exploring novel Na4XS (X = Se, Te) materials for UV protection and photovoltaic efficiency: First-principles approach
|
Salman Khan, Muhammad
|
|
|
856 |
C |
p.
|
artikel
|
| 25 |
Exploring novel Zn2SeX (X=S, Te) ternary chalcogenide: Studying the effect of chalcogen substitution on optoelectronic, and thermoelectric performance
|
Salman Khan, Muhammad
|
|
|
856 |
C |
p.
|
artikel
|
| 26 |
Exploring the electronic, dynamic, thermal and optical properties of novel XS (X=Be, Mg, Ca and Sr) monolayer: A first-principles study
|
Abdullah, Botan Jawdat
|
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|
856 |
C |
p.
|
artikel
|
| 27 |
Facile preparation of magnetic nano-Fe3O4 modified powdered coconut shell biochar for COD deep removal in oil field produced water
|
Li, Tao
|
|
|
856 |
C |
p.
|
artikel
|
| 28 |
First principles insights into the electronic and magnetic properties of S n O 2 ( 110 ) doped with VIII-group transition metal single atom
|
Zhao, Jingzhi
|
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|
856 |
C |
p.
|
artikel
|
| 29 |
First-Principles study on proton transfer in triazole molecules
|
Yakin, Khusnul
|
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|
856 |
C |
p.
|
artikel
|
| 30 |
First principles study on the dielectric and infrared properties of single crystal Al3BC3
|
Su, Yala
|
|
|
856 |
C |
p.
|
artikel
|
| 31 |
Formation of orthorhombic CH3NH3PbI3 perovskite co-doped with ytterbium and gadolinium
|
Tanaka, Rina
|
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|
856 |
C |
p.
|
artikel
|
| 32 |
Graphical abstract TOC
|
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|
|
856 |
C |
p.
|
artikel
|
| 33 |
Graphical abstract TOC
|
|
|
|
856 |
C |
p.
|
artikel
|
| 34 |
hBNC/Janus MoSTe heterojunctions in photocatalytic water splitting for hydrogen production: A first-principles study
|
Tian, Lei
|
|
|
856 |
C |
p.
|
artikel
|
| 35 |
Highly selective interconversion of quinoxaline and 1,2,3,4-tetrahydroquinoxaline over a spinel CuCo2O4 electrocatalyst supported by Ni foam
|
Wang, Shijie
|
|
|
856 |
C |
p.
|
artikel
|
| 36 |
High-performance Na3V2(PO4)3 cathode material embedded in three-dimensional porous carbon derived from tea leaves
|
Gu, Qingyuan
|
|
|
856 |
C |
p.
|
artikel
|
| 37 |
Hydrogen abstraction reactions by NH2 radicals from C3-C6 Cycloalkanes: A theoretical study
|
V.-T. Mai, Tam
|
|
|
856 |
C |
p.
|
artikel
|
| 38 |
Hydrogen evolution reaction on Ag12M icosahedrons: A DFT study
|
Rodríguez-Kessler, P.L.
|
|
|
856 |
C |
p.
|
artikel
|
| 39 |
Icelike water molecules with single hydrogen bond donor on the surface of nano anatase and rutile particles by IR spectroscopy
|
Khan, Tanveer
|
|
|
856 |
C |
p.
|
artikel
|
| 40 |
In-situ constructing oxygen-enriched vacancies BiOCl with 3D flower-structure for exceptional visible-light-driven photocatalytic properties
|
Sun, Jingyu
|
|
|
856 |
C |
p.
|
artikel
|
| 41 |
Investigation of samarium and neodymium co-doped BaCeO3 electrolyte for proton-conducting solid oxide fuel cells
|
Cheng, Jihai
|
|
|
856 |
C |
p.
|
artikel
|
| 42 |
Investigation on the Gas-Phase reaction of OH radicals with p-Toluidine
|
Hung, Tran H.
|
|
|
856 |
C |
p.
|
artikel
|
| 43 |
Ionizing radiation induced reaction in nanoclay hydrogel
|
Gohdo, Masao
|
|
|
856 |
C |
p.
|
artikel
|
| 44 |
Ising model-modified kelvin analysis (IMMKA) for the prediction of water adsorption equilibrium and assessment of contact angle in carbon micropores
|
Rutherford, Steven W.
|
|
|
856 |
C |
p.
|
artikel
|
| 45 |
Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals
|
Jin, Mingxiao
|
|
|
856 |
C |
p.
|
artikel
|
| 46 |
Local atomic configuration and dynamic properties of liquid Ag-Si eutectic alloy by ab initio molecular dynamics
|
Chen, H.M.
|
|
|
856 |
C |
p.
|
artikel
|
| 47 |
Low-lying Ω electronic states of BiF: Perturbative versus variational approaches of spin–orbit coupling
|
Du, Hao
|
|
|
856 |
C |
p.
|
artikel
|
| 48 |
Magnetic phase transition and critical behavior of the chiral magnet β -Mn type Co7Zn7Mn6
|
Deng, Ruirui
|
|
|
856 |
C |
p.
|
artikel
|
| 49 |
Manipulating the electronic and spintronic properties in PtS2/MoTe2 heterostructure with strain
|
Ke, Congming
|
|
|
856 |
C |
p.
|
artikel
|
| 50 |
Mechanical and tribological performances study of PEEK/CNT reinforced EP coatings via molecular dynamics simulation
|
Li, Pengfei
|
|
|
856 |
C |
p.
|
artikel
|
| 51 |
Micro-mechanism study of charge transfer at heterojunction interface based on first-principles theory: MoS2/SnO2 as the prototype
|
Yang, Xinglian
|
|
|
856 |
C |
p.
|
artikel
|
| 52 |
Modeling the melting temperature of semiconductor nanocrystals
|
Sheng, Hongchao
|
|
|
856 |
C |
p.
|
artikel
|
| 53 |
Modification of chromium oxide nanofibers by polyoxometalate electron acceptor doping for enhancement of ethanol gas detectability
|
Liu, Xunhan
|
|
|
856 |
C |
p.
|
artikel
|
| 54 |
Molecular dynamics analysis of ion pumping efficiency in asymmetric nanochannels
|
Karimabadi, Amin
|
|
|
856 |
C |
p.
|
artikel
|
| 55 |
Neural network approach for predicting infrared spectra from 3D molecular structure
|
Abdul Al, Saleh
|
|
|
856 |
C |
p.
|
artikel
|
| 56 |
Nickel-based hydroxide composite as electrocatalyst for hydrogen evolution reaction
|
Zhu, Shasha
|
|
|
856 |
C |
p.
|
artikel
|
| 57 |
One-pot synthesis of rGO/Ppy/Zn-MOF, ternary composite for High-Performance supercapacitor application
|
Saxena, Nishtha
|
|
|
856 |
C |
p.
|
artikel
|
| 58 |
Optimal density functional theory to predict electron affinities of polycyclic aromatic hydrocarbon molecules
|
Lee, Jinmin
|
|
|
856 |
C |
p.
|
artikel
|
| 59 |
Oxygen plasma activated Au-assisted mechanical exfoliation for large-area, high-quality metal phosphorus trichalcogenides flakes
|
Yan, Mouhui
|
|
|
856 |
C |
p.
|
artikel
|
| 60 |
Photoinduced charge transfer in small-molecule organic solar cells dependent on external electric field
|
Ding, Xiaowei
|
|
|
856 |
C |
p.
|
artikel
|
| 61 |
Photophysical properties of fisetin embedded in polymer matrix modulated by both bulk polarity and non-bonding interactions
|
Liu, Yan
|
|
|
856 |
C |
p.
|
artikel
|
| 62 |
Predicting structural and spectral properties in a Minor-Groove binder with classical and quantum mechanical calculations
|
Fu, Fangjia
|
|
|
856 |
C |
p.
|
artikel
|
| 63 |
Quantum computations on a new neural network potential for the proton-bound noble-gas Ar 2 H + complex: Isotopic effects
|
Oca-Estévez, María Judit Montes de
|
|
|
856 |
C |
p.
|
artikel
|
| 64 |
Raman quantitative analysis of methionine oxidation and its promotion effect on dissolution of phase-separated liquid droplets of Pbp1
|
Kageyama, Lisa
|
|
|
856 |
C |
p.
|
artikel
|
| 65 |
Range-separated hybrid van der Waals density functionals to describe Cu 2 O 2 -complexes
|
Frostenson, Carl
|
|
|
856 |
C |
p.
|
artikel
|
| 66 |
Small compressive strain tuning of α-TeO2 and β-TeO2 polymorphs: Electronic, linear, and nonlinear optical properties from first-principles calculations
|
Naveed-Ul-Haq, M.
|
|
|
856 |
C |
p.
|
artikel
|
| 67 |
Solvent effects on the solubility of C O 2 in ionic liquids
|
Muñoz-Espinoza, José
|
|
|
856 |
C |
p.
|
artikel
|
| 68 |
Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation
|
Tromer, Raphael M.
|
|
|
856 |
C |
p.
|
artikel
|
| 69 |
Structural entropy of glass-forming liquid
|
Qi, Rui
|
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|
856 |
C |
p.
|
artikel
|
| 70 |
Structure, and the laser cooling scheme for the XF− (X=Li, Na, K, Rb) molecule
|
Wei, Pengyu
|
|
|
856 |
C |
p.
|
artikel
|
| 71 |
Synergistic effects of (110) facet and oxygen vacancies on hydrangea - like SnO2 for ppb-level formaldehyde sensing
|
Wu, Yongdong
|
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|
856 |
C |
p.
|
artikel
|
| 72 |
Synthesis and characterization of red emissive carbon quantum dots for MB degradation
|
Khojiev, Shokir
|
|
|
856 |
C |
p.
|
artikel
|
| 73 |
Synthesis and VOCs adsorption properties of Diatomite/FAU-type zeolite composites
|
Liu, Yutong
|
|
|
856 |
C |
p.
|
artikel
|
| 74 |
TDDFT elucidating the PET-Inhibition Mediated fluorescence enhancement in a Cysteine probe
|
Ma, You-Qian
|
|
|
856 |
C |
p.
|
artikel
|
| 75 |
The electronic structure and optical properties of BaBiBO4, a promising compound with high birefringence
|
Jing, Qun
|
|
|
856 |
C |
p.
|
artikel
|
| 76 |
The influence of intramolecular isotope effects on the reaction mechanisms of Ca+ + HD
|
He, Di
|
|
|
856 |
C |
p.
|
artikel
|
| 77 |
Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction
|
Zhang, Ao
|
|
|
856 |
C |
p.
|
artikel
|
| 78 |
Theoretical study on the enhanced nonlinear optical responses of sulflowers and selenosulflowers
|
Neenu Krishna, P.U.
|
|
|
856 |
C |
p.
|
artikel
|
| 79 |
Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr → Br + H 2 O reaction
|
Novikov, Ivan S.
|
|
|
856 |
C |
p.
|
artikel
|
| 80 |
Tuning the electronic and optical properties of two-dimensional diboron-porphyrin by strain engineering: A density functional theory investigation
|
Felix, Isaac M.
|
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|
856 |
C |
p.
|
artikel
|
| 81 |
Tuning the HOMO-LUMO gap of polycyclic conjugated molecules using benzo-annelation strategy
|
Radenković, Slavko
|
|
|
856 |
C |
p.
|
artikel
|
| 82 |
Two-state free-volume model for anomalous dynamics in supercooled water macromolecules undergoing liquid–liquid phase transition
|
Li, Peizhao
|
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|
856 |
C |
p.
|
artikel
|
| 83 |
Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field
|
Li, Dekang
|
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|
856 |
C |
p.
|
artikel
|
| 84 |
Unveiling the role of external electric field on the charge transport and excited-state properties of high T1 host for blue OLED devices
|
Kang, Sunwoo
|
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|
856 |
C |
p.
|
artikel
|
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