| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio investigation of the geometrical behavior in solution and electronic structure of the anion complexes [bis(1,3-dithiole-2-thione-4,5-dithiolate)M], for M = Bi(III), Sb(III), and Zn(II)
|
Menezes, Heloisa N. S.
|
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30 |
8 |
|
artikel
|
| 2 |
Ab initio investigation on the mechanism of SO2 activation by P/B intermolecular frustrated Lewis pairs
|
Sinha, Swapan
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30 |
8 |
|
artikel
|
| 3 |
Ab initio MO study on direct production of H2O, N2O and CO3 from the respective CH2OO “Bee-sting-like” attack at H2, N2 and CO2
|
Trac, Hue-Phuong
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|
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30 |
8 |
|
artikel
|
| 4 |
A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment
|
Vinturaj, V. P.
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|
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30 |
8 |
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artikel
|
| 5 |
A DFT study on the heterolytic bond cleavage of hydrazones under cathodic conditions in acetonitrile
|
Lawrence, Mark A. W.
|
|
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30 |
8 |
|
artikel
|
| 6 |
A quantum mechanistic investigation into the unusual reactions of nitrilimine and nitrile oxide with 2,3,4,5-tetraphenylcyclopentadienone
|
Akonor, Benjamin G.
|
|
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30 |
8 |
|
artikel
|
| 7 |
A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials
|
Tang, Xin
|
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30 |
8 |
|
artikel
|
| 8 |
Bionanosensor utilizing single-layer graphene for the detection of iridovirus
|
Makwana, Manisha
|
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|
30 |
8 |
|
artikel
|
| 9 |
Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives
|
Omer, Rebaz Anwar
|
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30 |
8 |
|
artikel
|
| 10 |
Compositional transferability of deep learning potentials: a case study for LiCl–KCl melt
|
Zakiryanov, Dmitry
|
|
|
30 |
8 |
|
artikel
|
| 11 |
Computational studies on a selection of phosphite esters as antioxidants for polymeric materials
|
Karthika, A. M.
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30 |
8 |
|
artikel
|
| 12 |
Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds
|
dos Santos, Gustavo Alencar
|
|
|
30 |
8 |
|
artikel
|
| 13 |
Correction to: Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations
|
Nawaf, Sameer
|
|
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30 |
8 |
|
artikel
|
| 14 |
DRML-Ensemble: drug repurposing method based on feature construction of multi-layer ensemble
|
Zhang, Mengfei
|
|
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30 |
8 |
|
artikel
|
| 15 |
Effect of strain on the photoelectric properties of molybdenum ditelluride under vacancy defects: a DFT investigation
|
Dai, Ying
|
|
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30 |
8 |
|
artikel
|
| 16 |
Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3
|
Sahar, M. Sana Ullah
|
|
|
30 |
8 |
|
artikel
|
| 17 |
Effects of the concentration of seeds, finite time-dependent supersaturations, and viscosity on the crystallization kinetics of monosodium urate monohydrate
|
Sousa, L. M.
|
|
|
30 |
8 |
|
artikel
|
| 18 |
Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms
|
Salta, Zoi
|
|
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30 |
8 |
|
artikel
|
| 19 |
Enhanced molecular first hyperpolarizabilities with Reichardt’s type of zwitterions: a computational study on roles of various monocyclic aromatic bridges
|
Pant, Divya
|
|
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30 |
8 |
|
artikel
|
| 20 |
Exploring Bacillus species xylanases for industrial applications: screening via thermostability and reaction modelling
|
S.G, Sree Agash
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|
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30 |
8 |
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artikel
|
| 21 |
Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO2-supported catalysts
|
Ortega, Daniela E.
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|
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30 |
8 |
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artikel
|
| 22 |
Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family
|
Alves Silva, José Cícero
|
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30 |
8 |
|
artikel
|
| 23 |
Exploring the nonlinear optical properties of hypoxanthinium salts: a structural and computational analysis
|
Athmani, Hamza
|
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30 |
8 |
|
artikel
|
| 24 |
First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3
|
Qiu, Zhi-Yuan
|
|
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30 |
8 |
|
artikel
|
| 25 |
Impact of doping with organic dopants and mixed doping with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies
|
Bessong, C. D. Ribouem A.
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|
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30 |
8 |
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artikel
|
| 26 |
Impact of SOFC anode carbon deposition and hydrogen adsorption on the cell performance by molecular simulation
|
Lai, Hsin-Yi
|
|
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30 |
8 |
|
artikel
|
| 27 |
Impact of the chemical insertion of the dimethylamino group on the electronic and optical properties of the 4-(methoxyphenyl acetonitrile) monomer (MPA): a DFT theoretical investigation
|
Chemek, Mourad
|
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30 |
8 |
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artikel
|
| 28 |
Insight into the interaction between amino acids and SO2: Detailed bonding modes
|
Yang, Yue
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30 |
8 |
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artikel
|
| 29 |
Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective
|
Villegas-Escobar, Nery
|
|
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30 |
8 |
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artikel
|
| 30 |
In silico-guided discovery and in vitro validation of novel sugar-tethered lysinated carbon nanotubes for targeted drug delivery of doxorubicin
|
Thakur, Chanchal Kiran
|
|
|
30 |
8 |
|
artikel
|
| 31 |
Investigating the impact of two representative nitro explosives on the thermal decomposition mechanism of DNTF through ab initio molecular dynamics
|
Han, Zhiwei
|
|
|
30 |
8 |
|
artikel
|
| 32 |
Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations
|
Nawaf, Sameer
|
|
|
30 |
8 |
|
artikel
|
| 33 |
Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study
|
Niamat, Yumna
|
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|
30 |
8 |
|
artikel
|
| 34 |
KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems
|
Bedoya, Valeria
|
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30 |
8 |
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artikel
|
| 35 |
Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH
|
Poskrebyshev, Gregory A.
|
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30 |
8 |
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artikel
|
| 36 |
Mechanistic investigation of methanol-to-olefins conversion catalyzed by H-ZSM-5 zeolite: a DFT study
|
Pang, Ke
|
|
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30 |
8 |
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artikel
|
| 37 |
Molecular dynamics simulation on crystal morphology of NH4ClO4
|
Wang, Shuya
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30 |
8 |
|
artikel
|
| 38 |
Molecular dynamics simulations in pre-polymerization mixtures for peptide recognition
|
Polania, Laura C.
|
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30 |
8 |
|
artikel
|
| 39 |
Molecular dynamics study on the physical compatibility of SEBS/plasticizer blend systems
|
Yang, Weilu
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30 |
8 |
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artikel
|
| 40 |
Molecular dynamics study on the thermal properties of DGEBA/DETA/Ag/SWCNT-Ag composite materials
|
Wang, Yunkai
|
|
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30 |
8 |
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artikel
|
| 41 |
Molecular self-assembled helix peptide nanotubes based on some amino acid molecules and their dipeptides: molecular modeling studies
|
Bystrov, Vladimir S.
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30 |
8 |
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artikel
|
| 42 |
PBAT is biodegradable but what about the toxicity of its biodegradation products?
|
Martínez, Ana
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30 |
8 |
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artikel
|
| 43 |
Phographene as a new carbon allotrope for adsorption and detection of SO2, AsH3, NO2, CF3H, and CO2 air pollutant gaseous species
|
Yadav, Anupam
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|
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30 |
8 |
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artikel
|
| 44 |
Potential of V-Si72, V-C72, and V-Al36N36 as catalysts for oxygen reduction reaction
|
Li, Dujuan
|
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30 |
8 |
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artikel
|
| 45 |
Predicting immune response targets in orthoflaviviruses through sequence homology and computational analysis
|
Are, Venkata N.
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30 |
8 |
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artikel
|
| 46 |
Predicting the thermal decomposition temperature of energetic materials from a simple model
|
Zhang, Xuan
|
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|
30 |
8 |
|
artikel
|
| 47 |
Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model
|
Yang, Zhihua
|
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30 |
8 |
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artikel
|
| 48 |
Pressure-dependent band gap engineering with structural, electronic, mechanical, optical, and thermal properties of CsPbBr3: first-principles calculations
|
Ahmad, Rana Bilal
|
|
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30 |
8 |
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artikel
|
| 49 |
Quantum phase transitions in one-dimensional nanostructures: a comparison between DFT and DMRG methodologies
|
Pauletti, T.
|
|
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30 |
8 |
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artikel
|
| 50 |
Remarkable enhancement of the nonlinear optical behavior towards asymmetric substituted D–π–A dithiophene–based compounds
|
Haq, Saadia
|
|
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30 |
8 |
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artikel
|
| 51 |
Selective adhesion of nitrogen-containing toxic gasses on hexagonal boron phosphide monolayer: a computational study
|
Zhang, Yuanyuan
|
|
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30 |
8 |
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artikel
|
| 52 |
Structural and molecular dynamics simulation studies of CBL-interacting protein kinase CIPK and its complexes related to plant salinity stress
|
Das, Prabir Kumar
|
|
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30 |
8 |
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artikel
|
| 53 |
Study of the antidiabetic mechanism of berberine compound on FOXO1 transcription factor through molecular docking and molecular dynamics simulations
|
Maksum, Iman Permana
|
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30 |
8 |
|
artikel
|
| 54 |
Study on the regulation of ε-CL-20 by an external electric field
|
Chen, Jun
|
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30 |
8 |
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artikel
|
| 55 |
Temperature dependence of the near infrared absorption spectrum of single-wall carbon nanotubes dispersed by sodium dodecyl sulfate in aqueous solution: experiments and molecular dynamics study
|
Valleroy, Corey
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30 |
8 |
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artikel
|
| 56 |
The influence of basis sets and ansatze building to quantum computing in chemistry
|
Porto, Caio M.
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30 |
8 |
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artikel
|
| 57 |
Theoretical insights into enantioselective [2 + 1] cyclopropanation reactions of diazo compounds with electron-deficient olefins
|
Liu, Xudong
|
|
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30 |
8 |
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artikel
|
| 58 |
The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms
|
Cedillo, Andrés
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30 |
8 |
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artikel
|
| 59 |
Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations
|
Singh, Pooja
|
|
|
30 |
8 |
|
artikel
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