| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A corrected CIS(D∞) method for valence and Rydberg excitation energies
|
Wang, Xingjuan
|
|
2019
|
730 |
C |
p. 54-59
|
artikel
|
| 2 |
A DFT + U study of H2O adsorption on the V2O5(001) surface including van der Waals interactions
|
Ranea, Víctor A.
|
|
2019
|
730 |
C |
p. 171-178
|
artikel
|
| 3 |
A generic method for determining R + O2 rate parameters via OH regeneration
|
Potter, David G.
|
|
2019
|
730 |
C |
p. 213-219
|
artikel
|
| 4 |
Aggregation behaviors of SDBSs at oil/water interface: Theoretical and experimental study
|
Wu, Xiaolin
|
|
2019
|
730 |
C |
p. 562-567
|
artikel
|
| 5 |
A method to describe the shapes of UV–vis absorbance spectra during the aggregation process of conjugated polymer solutions quantitatively
|
Zhao, Xinyi
|
|
2019
|
730 |
C |
p. 582-586
|
artikel
|
| 6 |
Analytical dipole moments and dipole polarizabilities of doublet radicals using Cholesky representation of constrained variational linear response to Fock-space multi-reference coupled-cluster method with single and double substitutions
|
Kumar, Dinesh
|
|
2019
|
730 |
C |
p. 234-238
|
artikel
|
| 7 |
Application of Floquet-Magnus and Fer expansion approaches during spin-locking radiation in solid-state NMR
|
Mananga, Eugene Stephane
|
|
2019
|
730 |
C |
p. 153-164
|
artikel
|
| 8 |
Asymmetrical vibrational energy propagation through double or single bonds of small organic molecules. An ab-initio molecular dynamics study
|
Miño-Galaz, Germán
|
|
2019
|
730 |
C |
p. 220-226
|
artikel
|
| 9 |
A tunable photo-release mechanism of phototrigger compound varying the pH value and excitation wavelength
|
Ma, Lishuang
|
|
2019
|
730 |
C |
p. 253-258
|
artikel
|
| 10 |
Binding of histidine and proline with graphene: DFT study
|
Daggag, Dalia
|
|
2019
|
730 |
C |
p. 147-152
|
artikel
|
| 11 |
Chemical kinetic analysis of plasma excited methane combustion
|
Wang, Sibo
|
|
2019
|
730 |
C |
p. 399-406
|
artikel
|
| 12 |
CO adsorption on Fe-doped vacancy-defected CNTs – A DFT study
|
Liu, Yang
|
|
2019
|
730 |
C |
p. 316-320
|
artikel
|
| 13 |
Comment on “An equilibrium isotope effect due to a strong hydrogen bond”
|
O'Leary, Daniel J.
|
|
2019
|
730 |
C |
p. 302-305
|
artikel
|
| 14 |
Comparative study of the behavior of the prox reaction on a metallic catalyst and a copper-ceria catalyst. Monte Carlo simulations
|
Cortés, Joaquín
|
|
2019
|
730 |
C |
p. 247-252
|
artikel
|
| 15 |
Controlled synthesis of N-doped carbon microspheres from melamine-based carbon by chemical vapor deposition
|
Wu, Fan
|
|
2019
|
730 |
C |
p. 124-129
|
artikel
|
| 16 |
Controlling aggregation using self-assembled axially coordinated pyridine-based ligands on porphyrin analogues for dye-sensitized solar cells
|
Baptayev, Bakhytzhan
|
|
2019
|
730 |
C |
p. 407-410
|
artikel
|
| 17 |
Corrigendum to “The Kohn-Sham density of states of liquid HCN: Tuning a long-range corrected exchange–correlation functional for predicting electron binding energies” [Chem. Phys. Lett. 724 (2019) 96–102]
|
Cabral, B.J.C.
|
|
2019
|
730 |
C |
p. 649
|
artikel
|
| 18 |
Crystal structure and physical properties of a novel ternary compound La15Mo x Ge9
|
Blawat, Joanna
|
|
2019
|
730 |
C |
p. 612-616
|
artikel
|
| 19 |
Decomposition mechanism of the phenylaminyl C6H5NH radical to propargyl and acetylene: A M06-2X, CBS-QB3 and G4 study
|
Roohi, Hossein
|
|
2019
|
730 |
C |
p. 332-339
|
artikel
|
| 20 |
Detecting the photosensitization from fullerenes and their dyads with gold nanoparticles with singlet oxygen sensor green
|
Dallas, Panagiotis
|
|
2019
|
730 |
C |
p. 130-137
|
artikel
|
| 21 |
Determination of the critical micelle concentration by absorbance and fluorescence techniques using fluorescein probe
|
Salem, Jamil K.
|
|
2019
|
730 |
C |
p. 445-450
|
artikel
|
| 22 |
Diagnostic study of argon and oxygen mixtures in dual-frequency capacitively coupled plasmas using quadrupole mass spectrometer
|
Jiang, Xiang-Zhan
|
|
2019
|
730 |
C |
p. 472-477
|
artikel
|
| 23 |
Dissociation of the ethyl formate radical cation: A computational mechanistic study
|
Choe, Joong Chul
|
|
2019
|
730 |
C |
p. 538-543
|
artikel
|
| 24 |
Dissociative electron attachment to 2-chlorotoluene: Unusual temperature effects for the formation of Cl−
|
Mahmoodi-Darian, Masoomeh
|
|
2019
|
730 |
C |
p. 527-530
|
artikel
|
| 25 |
Editorial Board
|
|
|
2019
|
730 |
C |
p. ii
|
artikel
|
| 26 |
Effect of solvent on the electronic absorption spectral properties of Ni(II) and Cu(II)-complexes of some mixed β-octasubstituted-meso-tetraphenylporphyrins
|
Sankar, Muniappan
|
|
2019
|
730 |
C |
p. 643-648
|
artikel
|
| 27 |
Effect of structure distortion and copper vacancy on ferromagnetism in hydrothermally synthesized CuO with aliovalent Cr3+ doping
|
Lu, Ping
|
|
2019
|
730 |
C |
p. 297-301
|
artikel
|
| 28 |
Effect of sulfur dopant atoms on the electronic band gap and optical properties of tin iodide
|
Chen, Juncai
|
|
2019
|
730 |
C |
p. 557-561
|
artikel
|
| 29 |
Effects of isomerization and concentration on the surface plasmon induced intermolecular hydrogen bonds enhancement of fluorobromobenzaldehydes
|
Li, Jia
|
|
2019
|
730 |
C |
p. 39-44
|
artikel
|
| 30 |
Effects of precursor molecules on polyyne formation by arc discharge between two copper electrodes
|
Wu, Yangliu
|
|
2019
|
730 |
C |
p. 64-69
|
artikel
|
| 31 |
Electron correlation in chemical bonds II. LiH and LiH+
|
Wetthasinghe, Shehani T.
|
|
2019
|
730 |
C |
p. 112-116
|
artikel
|
| 32 |
Electron-induced proton transfer (EIPT) in 2-hydroxypyridine/2-pyridone tautomeric dimer anions: A photoelectron spectroscopic and density functional theory study
|
Stokes, Sarah T.
|
|
2019
|
730 |
C |
p. 634-637
|
artikel
|
| 33 |
Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
|
Shoji, Mitsuo
|
|
2019
|
730 |
C |
p. 416-425
|
artikel
|
| 34 |
Enantioselective separation of bupropion and its major metabolite hydroxybupropion: An experimental and theoretical study
|
Pires, Bruna C.
|
|
2019
|
730 |
C |
p. 1-7
|
artikel
|
| 35 |
Explanation of the role of hydrogen bonding in the structural preferences of small molecule conformers
|
Wang, Liling
|
|
2019
|
730 |
C |
p. 206-212
|
artikel
|
| 36 |
Exploration on surface and bulk properties of anionic surface active ionic liquid 1-butyl-3-methylimidazolium dodecylbenzenesulfonate and non-ionic polymer polyvinylpyrollidone
|
Pal, Amalendu
|
|
2019
|
730 |
C |
p. 239-246
|
artikel
|
| 37 |
Exploring N … C tetrel and O … S chalcogen bonds in HN(CH)SX:OCS systems, for X = F, NC, Cl, CN, CCH, and H
|
Del Bene, Janet E.
|
|
2019
|
730 |
C |
p. 466-471
|
artikel
|
| 38 |
Exploring the autoinhibition mechanism of the C-terminal guanine nucleotide exchange factor module of Trio through molecular dynamics simulations
|
Zhang, Yuxin
|
|
2019
|
730 |
C |
p. 100-104
|
artikel
|
| 39 |
Fabrication and evaluation of K-doped MA0.8FA0.1 K 0.1PbI3(Cl) perovskite solar cells
|
Machiba, Hayato
|
|
2019
|
730 |
C |
p. 117-123
|
artikel
|
| 40 |
Fabrication of carbon quantum dots/TiO2/Fe2O3 composites and enhancement of photocatalytic activity under visible light
|
Zhang, Jinjun
|
|
2019
|
730 |
C |
p. 391-398
|
artikel
|
| 41 |
Facile synthesis of sulfur and nitrogen codoped graphene quantum dots for optical sensing of Hg and Ag ions
|
Sharma, Ekta
|
|
2019
|
730 |
C |
p. 436-444
|
artikel
|
| 42 |
FeCo alloy nanoparticles supported on IR pyrolyzed chitosan as catalyst for Fischer-Tropsch synthesis
|
Vasilev, Andrey A.
|
|
2019
|
730 |
C |
p. 8-13
|
artikel
|
| 43 |
First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system
|
Guo, Hui
|
|
2019
|
730 |
C |
p. 587-593
|
artikel
|
| 44 |
First-principles study on the adsorption of hydrogen cyanide on the metal-doped (8, 0) boron nitride nanotubes
|
Zeng, Baoli
|
|
2019
|
730 |
C |
p. 513-520
|
artikel
|
| 45 |
Fluorescence properties of β-perylene crystals prepared by a physical vapor transport method under atmospheric pressure
|
Sato, Kenta
|
|
2019
|
730 |
C |
p. 312-315
|
artikel
|
| 46 |
Graphical abstract TOC
|
|
|
2019
|
730 |
C |
p. IBC
|
artikel
|
| 47 |
Graphical abstract TOC
|
|
|
2019
|
730 |
C |
p. OBC
|
artikel
|
| 48 |
Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
|
Okamoto, Daisuke
|
|
2019
|
730 |
C |
p. 179-185
|
artikel
|
| 49 |
Improved photocatalytic efficiency of titanium dioxide-hematite composite by air plasma
|
Ibukun, Olaniyan
|
|
2019
|
730 |
C |
p. 259-265
|
artikel
|
| 50 |
Intense laser field effect on D 2 + molecular complex localized in semiconductor quantum wells
|
Suaza, Y.A.
|
|
2019
|
730 |
C |
p. 384-390
|
artikel
|
| 51 |
I2O in solution and volatility
|
Furrow, Stanley D.
|
|
2019
|
730 |
C |
p. 186-190
|
artikel
|
| 52 |
Key factors in the stability of doped ZnSe:Mn@MPA semiconductor nanocrystals
|
Liu, Li
|
|
2019
|
730 |
C |
p. 544-550
|
artikel
|
| 53 |
Linear and femtosecond nonlinear optical properties of soluble pyrrolo[1,2-a] quinoxalines
|
Biswas, Chinmoy
|
|
2019
|
730 |
C |
p. 638-642
|
artikel
|
| 54 |
Metal oxide nanoparticles as catalyst for thermal behavior of AN based composite solid propellant
|
Vara, Jalpa A.
|
|
2019
|
730 |
C |
p. 600-607
|
artikel
|
| 55 |
Modification of β-cyclodextrin-carbon nanotube-thermally reduced graphite oxide by using ambient plasma for electrochemical sensing of ascorbic acid
|
Aryal, Krishna Prasad
|
|
2019
|
730 |
C |
p. 306-311
|
artikel
|
| 56 |
Modulating mechanism of NH-based excited-state intramolecular proton transfer by electron-withdrawing substituent at aromatic para-position
|
Yang, Da-Peng
|
|
2019
|
730 |
C |
p. 76-83
|
artikel
|
| 57 |
Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals
|
Huang, Yundi
|
|
2019
|
730 |
C |
p. 367-371
|
artikel
|
| 58 |
Molecular wires formed from native and push-pull derivatives polypyrroles and β-cyclodextrins: A HOMO-LUMO gap theoretical investigation
|
Santos, Eliziane S.
|
|
2019
|
730 |
C |
p. 141-146
|
artikel
|
| 59 |
Nanostructured nickel phosphide as an efficient photocatalyst: Effect of phase on physical properties and dye degradation
|
Farahi, Ehsan
|
|
2019
|
730 |
C |
p. 478-484
|
artikel
|
| 60 |
Nature and origin of γ-gauche effect in sulfoxides: A density functional theory and information-theoretic approach study
|
Wang, Bin
|
|
2019
|
730 |
C |
p. 451-459
|
artikel
|
| 61 |
Nitrided TiO2 nanoparticles/nanotube arrays for better electrochemical properties
|
Fan, Haowen
|
|
2019
|
730 |
C |
p. 340-344
|
artikel
|
| 62 |
Nitrogen and oxygen co-doped hierarchical porous carbon for high performance supercapacitor electrodes
|
Wang, Pengzhen
|
|
2019
|
730 |
C |
p. 32-38
|
artikel
|
| 63 |
Novel water-soluble, copolymer capped zinc oxide nanorods with high photocatalytic activity for degradation of organic pollutants from water
|
Hekmatara, Seyedeh Hoda
|
|
2019
|
730 |
C |
p. 345-353
|
artikel
|
| 64 |
On the initial stages of lignin polymerization through spin-polarized density functional theory
|
Navarro-Santos, Pedro
|
|
2019
|
730 |
C |
p. 289-296
|
artikel
|
| 65 |
Optical regime diagram of the shock tube/pulsed laser-induced fluorescence imaging technique
|
Mével, R.
|
|
2019
|
730 |
C |
p. 283-288
|
artikel
|
| 66 |
Photoinduced excited state dynamical behavior and ESIPT mechanism for 2-(2-hydroxy-3,5-dimethyl-phenyl)-benzooxazole-5-carboxylicacid molecule
|
Zhang, Qiaoli
|
|
2019
|
730 |
C |
p. 485-490
|
artikel
|
| 67 |
Plastic deformation of diamond by mechanical twinning at temperatures significantly lower than Debye temperature
|
Gordeeva, Tatyana
|
|
2019
|
730 |
C |
p. 138-140
|
artikel
|
| 68 |
Preparation of layered Si materials as anode for lithium-ion batteries
|
Gao, Runsheng
|
|
2019
|
730 |
C |
p. 198-205
|
artikel
|
| 69 |
PtNi nanoparticles supported on electrochemically reduced porous graphene oxide for methanol oxidation reaction
|
Wang, Yan
|
|
2019
|
730 |
C |
p. 575-581
|
artikel
|
| 70 |
Quantum chemical calculations for the norbadione A complexes with Cs+, K+, and Na+ in gas and aqueous phases
|
Suno, Hiroya
|
|
2019
|
730 |
C |
p. 26-31
|
artikel
|
| 71 |
Quantum dynamics studies of the Na(3S) + HF and Na(3S/3P) + DF reactions: The effects of the initial rotational excitation and the isotopic substitution
|
Yan, Wei
|
|
2019
|
730 |
C |
p. 378-383
|
artikel
|
| 72 |
Research on catalytic performance and mechanism of Cu2O in dark environment and visible light
|
Xue, Ruiting
|
|
2019
|
730 |
C |
p. 45-53
|
artikel
|
| 73 |
Response of the DFT study to the calculations of selected microdissociation constants of anthranilic acid and its derivatives
|
Kosińska, Małgorzata
|
|
2019
|
730 |
C |
p. 426-435
|
artikel
|
| 74 |
Revisiting ultra-weak metal-metal bonding
|
Rohman, Shahnaz S.
|
|
2019
|
730 |
C |
p. 411-415
|
artikel
|
| 75 |
Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions
|
Wang, Han
|
|
2019
|
730 |
C |
p. 227-233
|
artikel
|
| 76 |
Silica coating with well-defined micro-nano hierarchy for universal and stable surface superhydrophobicity
|
Liu, Huan
|
|
2019
|
730 |
C |
p. 594-599
|
artikel
|
| 77 |
Silicene nanosheet device with nanopore to identify the nucleobases – A first-principles perspective
|
Chandiramouli, R.
|
|
2019
|
730 |
C |
p. 70-75
|
artikel
|
| 78 |
Simple preparation of ZnO superstructures self-assembled by hexagonal prisms and their superb catalytic activity in the pyrolysis of ammonium perchlorate
|
Chai, Hong
|
|
2019
|
730 |
C |
p. 460-465
|
artikel
|
| 79 |
Sodium atom beam collisions with the liquid glycerol surface: Mass effects of deuteration
|
Wiens, Justin P.
|
|
2019
|
730 |
C |
p. 321-325
|
artikel
|
| 80 |
Solvent effects on the spectroscopic properties of Damascone derivatives: A sequential Monte Carlo/Quantum Mechanics study
|
de Almeida, Agnaldo Rosa
|
|
2019
|
730 |
C |
p. 531-537
|
artikel
|
| 81 |
Solvent-mediated phase transformation of C60 crystals with well-defined hexagonal shape
|
Yamamoto, Saori
|
|
2019
|
730 |
C |
p. 105-111
|
artikel
|
| 82 |
Specific monovalent cation effect on protein-protein interactions revealed by protein rotational diffusion analysis
|
Kato, Akane
|
|
2019
|
730 |
C |
p. 89-94
|
artikel
|
| 83 |
Specific photocatalytic reaction of p-methyl thiophenol and related molecules under the gap mode resonance
|
Tabei, Kanae
|
|
2019
|
730 |
C |
p. 568-574
|
artikel
|
| 84 |
Spectroscopic, DFT and trace detection study of procaine using surface-enhanced Raman scattering technique
|
Abdulazeez, Ismail
|
|
2019
|
730 |
C |
p. 617-622
|
artikel
|
| 85 |
Spin-orbit split ionized and electron-attached states using explicitly-correlated equation-of-motion coupled-cluster singles and doubles eigenvectors
|
Bokhan, Denis
|
|
2019
|
730 |
C |
p. 372-377
|
artikel
|
| 86 |
Strategical designing of diketopyrrolopyrrole-thiophene based donor-acceptor type organic oligomers and study their transport properties: A DFT/TD-DFT perspective
|
Ahmed, Shahnaz
|
|
2019
|
730 |
C |
p. 14-25
|
artikel
|
| 87 |
Studies on performance of SiO addition to Li4Ti5O12 as anode material for lithium-ion batteries
|
Xue, Bing
|
|
2019
|
730 |
C |
p. 623-629
|
artikel
|
| 88 |
Study of structural stability of copper crystal with voids from molecular dynamics simulations
|
Hazarika, Manash Protim
|
|
2019
|
730 |
C |
p. 521-526
|
artikel
|
| 89 |
Study on disordered graphitic nanocarbon under pressure and their transformation into polycrystalline nanodiamond
|
Zhu, Luyao
|
|
2019
|
730 |
C |
p. 491-496
|
artikel
|
| 90 |
Surface affinity modulation of MoS2 by hydrothermal synthesis and its intermediary function in interfacial chemistry
|
Huang, Qizhang
|
|
2019
|
730 |
C |
p. 608-611
|
artikel
|
| 91 |
Synthesis and photovoltaic properties of alkylthiothiophene modified benzodithiophene polymer
|
Cai, Fangfang
|
|
2019
|
730 |
C |
p. 271-276
|
artikel
|
| 92 |
Tailoring the electronic properties of graphyne/blue phosphorene heterostructure via external electric field and vertical strain
|
Wang, Yusheng
|
|
2019
|
730 |
C |
p. 277-282
|
artikel
|
| 93 |
The directional bonding of [1.1.1]propellane with next generation QTAIM
|
Bin, Xin
|
|
2019
|
730 |
C |
p. 506-512
|
artikel
|
| 94 |
The effect of preparation method on oxygen activation over Pt/TiO2 catalysts for toluene total oxidation
|
Zeng, Yiqing
|
|
2019
|
730 |
C |
p. 95-99
|
artikel
|
| 95 |
The interface effect between ZIXLIB crystal surface and C60: Strong charge-transfer (CT) vs weak CT state
|
Yan, Bohan
|
|
2019
|
730 |
C |
p. 266-270
|
artikel
|
| 96 |
Theoretical investigation on the ozonolysis mechanism of (E)-2-formylcinnamaldehyde in the atmosphere
|
Lei, Xiaoyang
|
|
2019
|
730 |
C |
p. 165-170
|
artikel
|
| 97 |
Theoretical study of the electronic structure and bonding of LaNH
|
Bhattacharyya, Soumen
|
|
2019
|
730 |
C |
p. 551-556
|
artikel
|
| 98 |
The pH-dependent electrostatic interaction of a metal nanoparticle with the MS2 virus-like particles
|
Phan, Anh D.
|
|
2019
|
730 |
C |
p. 84-88
|
artikel
|
| 99 |
The role of precipitant in the preparation of lithium-rich manganese-based cathode materials
|
Zhao, Taolin
|
|
2019
|
730 |
C |
p. 354-360
|
artikel
|
| 100 |
The 2 S Rydberg series of the lithium atom. Calculations with all-electron explicitly correlated Gaussian functions
|
Bralin, Amir
|
|
2019
|
730 |
C |
p. 497-505
|
artikel
|
| 101 |
Tunable morphologies from solution self-assembly of diblock copolymers under nanoscale confinement
|
Sheng, Yuping
|
|
2019
|
730 |
C |
p. 361-366
|
artikel
|
| 102 |
Tuning the electronic properties of monolayer MoS2, MoSe2 and MoSSe by applying z-axial strain
|
Guan, Xiaoxiao
|
|
2019
|
730 |
C |
p. 191-197
|
artikel
|
| 103 |
Unimolecular dissociation of C6H6-C6F6 complex in N2 bath and comparison with gas phase dynamics
|
Ahamed, Sk. Samir
|
|
2019
|
730 |
C |
p. 630-633
|
artikel
|
| 104 |
Unraveling the intrinsic magnetic property of triangular zigzag edge bilayer graphene nanoflakes: A first-principles theoretical study
|
Ge, Yang
|
|
2019
|
730 |
C |
p. 326-331
|
artikel
|
| 105 |
Wet chemical surface smoothing method for improving surface passivation on monocrystalline silicon
|
Ji, Fangxu
|
|
2019
|
730 |
C |
p. 60-63
|
artikel
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