| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations
|
Shirkov, Leonid
|
|
|
565 |
C |
p.
|
artikel
|
| 2 |
Asymmetric electronic occupation in bimetallic single-atom dimers to accelerate spin-resolved oxygen evolution reaction
|
Shan, Yun
|
|
|
565 |
C |
p.
|
artikel
|
| 3 |
A 1,3,4-thiadiazole functionalized Schiff base based fluorescence enhancement and colorimetric probe for detection of Cu (II) ion and its potential applications
|
Zhao, Jianing
|
|
|
565 |
C |
p.
|
artikel
|
| 4 |
Carbazole based D-πi-π-A dyes for DSSC applications: DFT/TDDFT study of the influence of πi-spacers on the photovoltaic performance
|
Britel, Omar
|
|
|
565 |
C |
p.
|
artikel
|
| 5 |
Contents continued
|
|
|
|
565 |
C |
p.
|
artikel
|
| 6 |
Diffusion Monte Carlo investigation of electronic structure properties for 13-atom alkali metal clusters
|
Angelotti, Wagner F.D.
|
|
|
565 |
C |
p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
|
565 |
C |
p.
|
artikel
|
| 8 |
Effect of carbon nanotube diameter on water transfer through disjoint carbon nanotubes in the lateral electric fields
|
Kang, X.
|
|
|
565 |
C |
p.
|
artikel
|
| 9 |
Effect of different valence cation vacancies and interstitial H on the photocatalytic performance of two-dimensional GaN:(O/C)
|
Yin, Xiang
|
|
|
565 |
C |
p.
|
artikel
|
| 10 |
Effect of oxygen impurities on a caesium-covered Mo(001) surface
|
Rutigliano, Maria
|
|
|
565 |
C |
p.
|
artikel
|
| 11 |
Effects of Fe doping on the magnetic and absorption spectrum of graphene-like ZnO monolayer from first-principles calculations
|
Liu, Yi
|
|
|
565 |
C |
p.
|
artikel
|
| 12 |
Electronic band gap on graphene induced by interaction with hydrogen cyanide. An DFT analysis
|
Rojas-Cuervo, A.M.
|
|
|
565 |
C |
p.
|
artikel
|
| 13 |
Electronic properties of defects induced by hydrogen and helium radiation on semimetal M o T e 2
|
Yan, Hui-Hui
|
|
|
565 |
C |
p.
|
artikel
|
| 14 |
Electron impact inelastic molecular processes for deuterated compounds
|
Parikh, Smruti
|
|
|
565 |
C |
p.
|
artikel
|
| 15 |
First-principles study of chalcogen-bonded self-assembly structures on silicene: Some insight into the fabrication of molecular architectures on surfaces through chalcogen bonding
|
Ren, Bohui
|
|
|
565 |
C |
p.
|
artikel
|
| 16 |
First-principles study of physical properties of Zn1-xCdxTe, Zn1-xHgxTe, and Cd1-xHgxTe ternary alloys
|
Liu, Diwen
|
|
|
565 |
C |
p.
|
artikel
|
| 17 |
First-principles study on the hydrogen storage properties of MgH2(101) surface by CuNi co-doping
|
Jiang, Minming
|
|
|
565 |
C |
p.
|
artikel
|
| 18 |
First-principle study of CO sensing properties on Pt-doped SnO2(110) surface with oxygen defect
|
Dong, Juntang
|
|
|
565 |
C |
p.
|
artikel
|
| 19 |
Free energy reconstruction/decomposition from WHAM, force integration and free energy perturbation for an umbrella sampling simulation
|
Yang, Xiao
|
|
|
565 |
C |
p.
|
artikel
|
| 20 |
Graphical abstract TOC
|
|
|
|
565 |
C |
p.
|
artikel
|
| 21 |
Graphical abstract TOC
|
|
|
|
565 |
C |
p.
|
artikel
|
| 22 |
Group 6 (Cr, Mo, W) and Group 7 (Mn, Re) bipyridyl tetracarbonyl complex for electrochemical CO2 conversion: DFT and DLPNO-CCSD(T) study for effects of the central metal on redox potential, thermodynamics, and kinetics
|
Isegawa, Miho
|
|
|
565 |
C |
p.
|
artikel
|
| 23 |
Integrated in silico-in vitro molecular modeling and design of halogenated phenylalanine-containing antihypertensive peptide inhibitors with halogen bonds to target human angiotensin-I-converting enzyme
|
Yu, Dong
|
|
|
565 |
C |
p.
|
artikel
|
| 24 |
Intermolecular vibrational energy transfer between SWCNTs with different chiralities
|
Kumar Pathak, Nishant
|
|
|
565 |
C |
p.
|
artikel
|
| 25 |
Probing the influence of alkyl chain length on the aggregation behaviour of some naphthalene sulphonamide derivatives through spectroscopic and microscopic studies
|
Banerjee, Somnath
|
|
|
565 |
C |
p.
|
artikel
|
| 26 |
Revival structure of rotational wave packets in the process of the field-free molecular orientation
|
Li, Hao
|
|
|
565 |
C |
p.
|
artikel
|
| 27 |
SnAu clusters as detectors of CO and NO gases: A DFT study
|
Zhang, Huan
|
|
|
565 |
C |
p.
|
artikel
|
| 28 |
Synthesis of a novel axially substituted silicon phthalocyanine sensitizer for efficient singlet oxygen generation by comparing PDT and SPDT studies
|
Gümrükçü Köse, Gülşah
|
|
|
565 |
C |
p.
|
artikel
|
| 29 |
TDDFT investigation of solvent polarity related excited state intramolecular proton transfer in 2-(4′-hydroxyphenyl)-3-hydroxybenzo[g]quinolone
|
Zhao, Jinfeng
|
|
|
565 |
C |
p.
|
artikel
|
| 30 |
Theoretical study of multi-coordinated Xe(AuF) n (n = 2–4): Intriguing bond-bending isomerism
|
Luo, Dongze
|
|
|
565 |
C |
p.
|
artikel
|
| 31 |
The thermodynamic property for the particle confined in a linear potential
|
Wang, De-hua
|
|
|
565 |
C |
p.
|
artikel
|
| 32 |
Tunable optoelectronic and photocatalytic properties of BAs-BSe van der Waals heterostructures by strain engineering
|
Fayaz, M.
|
|
|
565 |
C |
p.
|
artikel
|
| 33 |
Unexpected formation of 2-methyl-1H-naphtho [2, 3-d] imidazole via decarboxylation governed mechanistic pathway
|
Ali Siddiqui, Zahir
|
|
|
565 |
C |
p.
|
artikel
|
| 34 |
Valence and core-level X-ray photoemission spectroscopy of light-sensitive molecules: Lumazine and alloxazine
|
Ciavardini, Alessandra
|
|
|
565 |
C |
p.
|
artikel
|
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