| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties
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Sharma, Ramesh
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1204 |
C |
p.
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artikel
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| 2 |
Adsorption of alkali and alkaline earth ions on nanocages using density functional theory
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Mohammadi, Mohsen Doust
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1204 |
C |
p.
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artikel
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| 3 |
Aqueous oxidation degradation of ciprofloxacin involving hydroxyl and sulfate radicals: A computational investigation
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Wang, Yan
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1204 |
C |
p.
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artikel
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| 4 |
Assessment of density functional theory in studying on the transition states of a Diiron-mediated NN bond cleavage reaction
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Yu, Hang
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1204 |
C |
p.
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artikel
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| 5 |
Biophysical study of selenocysteine and selenomethionine in the gas and solution phases
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Harki, Edrees.M.
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1204 |
C |
p.
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artikel
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| 6 |
Calculations and analyses of molecular features and properties of nitrogen / carbon tetrafluoride mixture
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Zhou, Zhihao
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1204 |
C |
p.
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artikel
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| 7 |
Concerted versus ionic mechanisms of the α and γ extensions in uncatalyzed Mukaiyama reaction between β,γ-unsaturated bis silyl ketene acetal and benzaldehyde: A DFT study
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Hadj Mohamed, Slim
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1204 |
C |
p.
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artikel
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| 8 |
CS2 adsorption on pristine and Al-doped graphynes: A DFT study
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Zhang, Changhong
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1204 |
C |
p.
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artikel
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| 9 |
Cu-decorated ZnO monolayer as a promising gas sensor in dry-type transformers: A first-principles study
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Pan, Zhen
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1204 |
C |
p.
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artikel
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| 10 |
DABCO-mediated [4 + 4]-domino annulation reactions of ynones and α-cyano-α,β-unsaturated ketones: Mechanisms and the role of DABCO
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Liang, Peng-Yu
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1204 |
C |
p.
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artikel
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| 11 |
Delivery of tioguanine anticancer drug by Fe-doped fullerene cage: DFT evaluation of electronic and structural features
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Mahdinia, Saeideh
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1204 |
C |
p.
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artikel
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| 12 |
Density functional theory studies on h-BN–transition metal dichalcogenide heterostructures (TMDCs) and TMDC-h-BN-TMDC (sandwich heterostructures)
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Pawar, Ravinder
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1204 |
C |
p.
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artikel
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| 13 |
DFT exploration of sensor performances of pristine and metal-doped graphdiyne monolayer to acetaminophen drug in terms of charge transfer and bandgap changes
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Zhu, Hang
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1204 |
C |
p.
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artikel
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| 14 |
Editorial Board
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1204 |
C |
p.
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artikel
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| 15 |
Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study
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Asif, Misbah
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1204 |
C |
p.
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artikel
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| 16 |
Enhanced adsorption of CO2 on cellulose and chitosan surface by H2O Co-adsorption
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Mersal, Gaber A.M.
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1204 |
C |
p.
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artikel
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| 17 |
Erratum to “Study of gas-phase reactions within the modified Marcus model. III. CH4 + CH3 → CH3 + CH4. 250–2000 K” [Comput. Theoret. Chem. 1179 (2020) 112769]
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Romanskii, Igor
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1204 |
C |
p.
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artikel
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| 18 |
First-principles characterisation of spectroscopic and bonding properties of cationic bismuth carbide clusters
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Almeida, Diogo A.F.
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1204 |
C |
p.
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artikel
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| 19 |
How stop codon pseudouridylation induces nonsense suppression
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Monajemi, Hadieh
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1204 |
C |
p.
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artikel
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| 20 |
Identification of the photoelectron spectra of HFCS via computing Franck–Condon factors
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Chang, Jia-Lin
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1204 |
C |
p.
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artikel
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| 21 |
Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome
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Kosar, Naveen
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1204 |
C |
p.
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artikel
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| 22 |
Influence of the quantum mechanical region size in QM/MM modelling: A case study of fluoroacetate dehalogenase catalyzed CF bond cleavage
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Kang, Haitao
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1204 |
C |
p.
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artikel
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| 23 |
Interactions between isocyanic acid and atmospheric acidic, neutral and basic species
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Zhao, Hailiang
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1204 |
C |
p.
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artikel
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| 24 |
Interaction studies of benzene and phenol on novel 4–8 arsenene nanotubes – A DFT insight
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Jyothi, M.S.
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1204 |
C |
p.
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artikel
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| 25 |
Intermolecular interactions in microhydrated ribonucleoside and deoxyribonucleoside: A computational study
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Natarajan Sathiyamoorthy, Venkataramanan
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1204 |
C |
p.
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artikel
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| 26 |
Long-term behavior of vacancy defects in Pu-Ga alloy: Effects of temperature and Ga concentration
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Xu, Lei
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1204 |
C |
p.
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artikel
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| 27 |
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: First principles and Monte Carlo calculations
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Tahiri, N.
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1204 |
C |
p.
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artikel
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| 28 |
Mechanistic and kinetics study on the reaction of methylallyl alcohol with Cl: A theoretical study
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Han, Kunling
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1204 |
C |
p.
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artikel
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| 29 |
Modeling and simulation of carbon nanotube amino-acid sensor: A first-principles study
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Parvaiz, M. Shunaid
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1204 |
C |
p.
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artikel
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| 30 |
Molecular engineering strategy of naphthalimide based small donor molecules for high-performance organic solar cells
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Naeem, Naila
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1204 |
C |
p.
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artikel
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| 31 |
Nodes in Hartree-Fock 1s atomic orbitals caused by exchange interactions
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Hatano, Yasuyo
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1204 |
C |
p.
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artikel
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| 32 |
Optoelectronic properties of naphthalene bis-benzimidazole based derivatives and their photovoltaic applications
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Javed, Mahnoor
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1204 |
C |
p.
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artikel
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| 33 |
Partial transfer of bridging atom in halogen-bonded complexes
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Lu, Jia
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1204 |
C |
p.
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artikel
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| 34 |
Preliminary investigation of drug impurities associated with the anti-influenza drug Favipiravir – An insilico approach
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Anil Kumar, S.
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1204 |
C |
p.
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artikel
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| 35 |
Properties of transitions between X3Σ–, A3Π, a1Δ, b1Σ+, and c1Π states of NH radicals
|
Zhou, Mingxin
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1204 |
C |
p.
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artikel
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| 36 |
Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential
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Ma, Jing
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1204 |
C |
p.
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artikel
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| 37 |
Quantum chemical analysis and molecular dynamics simulations to study the impact of electron-deficient substituents on electronic behavior of small molecule acceptors
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Mahmood, Asif
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1204 |
C |
p.
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artikel
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| 38 |
SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations
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Margiotta, Enrico
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1204 |
C |
p.
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artikel
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| 39 |
Selective copper determination using a sensor based on a vinylferrocene moiety: A theoretical study
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Mc Phee, Christopher
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1204 |
C |
p.
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artikel
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| 40 |
Structure and electronic properties of copper oxide clusters and the effect of reacting with water investigated using Monte Carlo simulations and DFT calculations
|
Bae, Gyun-Tack
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1204 |
C |
p.
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artikel
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| 41 |
Study on desulfurization mechanism of ionic liquid extractant based on Gaussian quantitative calculation
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Liu, Xinyu
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1204 |
C |
p.
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artikel
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| 42 |
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
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Sinhorini, Luiz F.C.
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1204 |
C |
p.
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artikel
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| 43 |
The alcohol catalytic mechanism for Schiff base 1,3-proton transfer
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Shi, Yibo
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1204 |
C |
p.
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artikel
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| 44 |
The machine-learned radii of atoms
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Nikolaienko, Tymofii Yu.
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1204 |
C |
p.
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artikel
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| 45 |
Theoretical evaluation of central ring doped Hexa-peri-hexabenzocoronene as Gamma-butyrolactone drug sensors
|
Liu, Suwen
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1204 |
C |
p.
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artikel
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| 46 |
Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule
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Sarala, S.
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1204 |
C |
p.
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artikel
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| 47 |
Theoretical investigation on the reaction mechanism of ozone with chlorine, bromine and iodine atoms
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Nandi, G.
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1204 |
C |
p.
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artikel
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| 48 |
Transformation of 1,1′-biphosphirane-M(CO)5 (M = Mo, Cr, W) complexes: Possible mechanisms and reactivity of active intermediates
|
Yang, Ting-Ting
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1204 |
C |
p.
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artikel
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| 49 |
Tuning optical and electronic properties of graphene oxide by surface adsorption of molecular halogens (X2 = I2, Br2, Cl2, and F2) for light harvesting
|
Mersal, Gaber A.M.
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1204 |
C |
p.
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artikel
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