| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Analytical potential energy functions for CO+ in its ground and excited electronic states
|
Araújo, Judith P.
|
|
|
30 |
10 |
|
artikel
|
| 2 |
A new dual-functional strategy to desensitize and sense the explosive and toxic 1,3,5-trinitro-1,3,5-triazinane by cyclo[n]carbons (n = 10,14,18)
|
Chen, Wei
|
|
|
30 |
10 |
|
artikel
|
| 3 |
Approximate resolutions of the Schrodinger theory applying the WKB approximation for certain diatomic molecular interactions
|
Reggab, Khalid
|
|
|
30 |
10 |
|
artikel
|
| 4 |
A statistical physics–based physicochemical study of l-phenylalanine adsorption on activated carbon
|
Knani, Salah
|
|
|
30 |
10 |
|
artikel
|
| 5 |
Characterization of 1,1- and 1,2-ethenedithiol, elusive compounds of potential astrochemical interest
|
Lamsabhi, Al Mokhtar
|
|
|
30 |
10 |
|
artikel
|
| 6 |
Codoped germanene with 3p and 4p elements elements
|
Denis, Pablo A.
|
|
|
30 |
10 |
|
artikel
|
| 7 |
Comparative computational analysis of orthoconic antiferroelectric liquid crystals: DFT analysis
|
Garg, Bharti
|
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30 |
10 |
|
artikel
|
| 8 |
Comparisons between full molecular dynamics simulation and Zhang’s multiscale scheme for nanochannel flows
|
Jiang, Chuntao
|
|
|
30 |
10 |
|
artikel
|
| 9 |
Computational study of the supramolecular complexation of azocompounds with cucurbit[7]uril: effects on the production and release of free radicals
|
Forero-Girón, Angie C.
|
|
|
30 |
10 |
|
artikel
|
| 10 |
Cu(β-diketonato)2 bathochromic shifts from the ultraviolet towards the visible region
|
Conradie, Marrigje M.
|
|
|
30 |
10 |
|
artikel
|
| 11 |
Effect of confinement on water properties in super-hydrophilic pores using MD simulations with the mW model
|
Sinha, Vikas Kumar
|
|
|
30 |
10 |
|
artikel
|
| 12 |
Energy spectra with the Dirac equation of the q-deformed generalized Pöschl-Teller potential via the Feynman approach for 39K2a3∑u+
|
Ghobrini, Amina
|
|
|
30 |
10 |
|
artikel
|
| 13 |
FEM simulation of SARS-CoV-2 sensing in single-layer graphene-based bionanosensors
|
Makwana, Manisha
|
|
|
30 |
10 |
|
artikel
|
| 14 |
Hydrogen bonding in 2,2,2-trifluoroethanol
|
Ng, Soon
|
|
|
30 |
10 |
|
artikel
|
| 15 |
Hydrophenoxylation of alkynes by gold catalysts: a mini review
|
Ramos, Miguel
|
|
|
30 |
10 |
|
artikel
|
| 16 |
Hydroxyl radical-induced C1′-H abstraction reaction of different artificial nucleotides
|
Jena, N. R.
|
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|
30 |
10 |
|
artikel
|
| 17 |
Hyperhardness and hypersoftness of atoms and their ions
|
Zaklika, Jarosław
|
|
|
30 |
10 |
|
artikel
|
| 18 |
Information-theoretic quantities as effective descriptors of electrophilicity and nucleophilicity in density functional theory
|
Fu, Jia
|
|
|
30 |
10 |
|
artikel
|
| 19 |
Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi
|
Trujillo, Pablo
|
|
|
30 |
10 |
|
artikel
|
| 20 |
Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses
|
Jumabaev, Abduvakhid
|
|
|
30 |
10 |
|
artikel
|
| 21 |
Investigation of structural, elastic, electronic, and optical properties of lead-free double perovskites Cs2XBeBr6 (X = Ge, Sn): a first-principles DFT study
|
Caid, Messaoud
|
|
|
30 |
10 |
|
artikel
|
| 22 |
On the link between the reaction force constant and conceptual DFT
|
Cárdenas, Carlos
|
|
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30 |
10 |
|
artikel
|
| 23 |
Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology
|
Taouali, Walid
|
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30 |
10 |
|
artikel
|
| 24 |
Predicting biological activity and design of 5-HT6 antagonists through assessment of ANN-QSAR models in the context of Alzheimer’s disease
|
de Sousa, Daniel S.
|
|
|
30 |
10 |
|
artikel
|
| 25 |
Rational analysis of hydrogen bonding interaction in phenazine, 2-hydroxynaphthalene (1:1) cocrystal: from molecular modeling to photophysical properties
|
Sundareswaran, T.
|
|
|
30 |
10 |
|
artikel
|
| 26 |
Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study
|
Camargo, Sâmique K. C. Araujo
|
|
|
30 |
10 |
|
artikel
|
| 27 |
Structural, mechanical, electronic, vibrational properties and hydrogen bonding of a novel energetic ionic 5, 5′-dinitroamino-3, 3′-azo-oxadiazole 4, 7-diaminopyridazino [4, 5-c] furoxan salt
|
Liu, Yu-Shi
|
|
|
30 |
10 |
|
artikel
|
| 28 |
Study on low-rank coal flotation collector screening and performance based on molecular polarity index
|
Zhang, Lei
|
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|
30 |
10 |
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artikel
|
| 29 |
Synergistic charge-transfer dynamics of novel D-D-A-π-A framework containing indoline-benzo[d][1,2,3]thiadiazole based push-pull sensitizers: from structural engineering to performance metrics in photovoltaic solar cells
|
Rabbani, Zobia
|
|
|
30 |
10 |
|
artikel
|
| 30 |
Temperature and pressure effects on the decomposition mechanisms of 2,6-diamino-3,5-dinitropyrazine-1-oxide crystal: ab initio molecular dynamics study
|
Ji, Jincheng
|
|
|
30 |
10 |
|
artikel
|
| 31 |
Theoretical investigation of potential energetic material CL-20/TNBP co-crystal explosive based on molecular dynamics method
|
Du, Jihang
|
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|
30 |
10 |
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artikel
|
| 32 |
Theoretical study of adsorption of gas (CO, CO2, NH3) by metal (Au, Ag, Cu)-doped single-layer WS2
|
Zhao, Danqi
|
|
|
30 |
10 |
|
artikel
|
| 33 |
Theoretical study on multi-perspective interaction analysis of ADN and ADN-H2O-CH3OH solutions
|
Tang, Li
|
|
|
30 |
10 |
|
artikel
|
| 34 |
The origin of selectivity in the trimerization of 1,3-cyclopentadiene from an activation strain perspective
|
Shamsiev, Ravshan S.
|
|
|
30 |
10 |
|
artikel
|
| 35 |
The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulations
|
Benyoussef, S.
|
|
|
30 |
10 |
|
artikel
|
| 36 |
Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective
|
Barrales-Martínez, César
|
|
|
30 |
10 |
|
artikel
|
| 37 |
Tuning optoelectronic properties of indandione-based D-A materials by malononitrile group acceptors: A DFT and TD-DFT approach
|
Kushwaha, Pankaj Kumar
|
|
|
30 |
10 |
|
artikel
|
| 38 |
Tutton salt (NH4)2Zn(SO4)2(H2O)6: thermostructural, spectroscopic, Hirshfeld surface, and DFT investigations
|
de Oliveira Neto, João G.
|
|
|
30 |
10 |
|
artikel
|
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