| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparative study on the interaction of M3+(H2O)5–6 ions (M = Fe, Ru, and Os) with the hydroxy group
|
Nguyen, Dang T.
|
|
|
30 |
11 |
|
artikel
|
| 2 |
A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal
|
de Moura, Geanso M.
|
|
|
30 |
11 |
|
artikel
|
| 3 |
Adsorption grand potential of OH on metal oxide surfaces
|
Islas-Vargas, Claudia
|
|
|
30 |
11 |
|
artikel
|
| 4 |
A head-to-head comparison of MM/PBSA and MM/GBSA in predicting binding affinities for the CB1 cannabinoid ligands
|
Yau, Mei Qian
|
|
|
30 |
11 |
|
artikel
|
| 5 |
Cocrystal screening of benznidazole based on electronic transition, molecular reactivity, hydrogen bonding, and stability
|
Paneru, Tirth Raj
|
|
|
30 |
11 |
|
artikel
|
| 6 |
Computational chemistry facilitates the development of second near-infrared xanthene-based dyes
|
Yuan, Qinlin
|
|
|
30 |
11 |
|
artikel
|
| 7 |
Cooperativity and halonium transfer in the ternary NCI···CH3I···−CN halogen-bonded complex: An ab initio gas phase study
|
Parra, Rubén D.
|
|
|
30 |
11 |
|
artikel
|
| 8 |
Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method
|
Malek, Majid
|
|
|
30 |
11 |
|
artikel
|
| 9 |
Development of new sustainable pyridinium ionic liquids: From reactivity studies to mechanism-based activity predictions
|
Borikhonov, Bakhtiyor
|
|
|
30 |
11 |
|
artikel
|
| 10 |
Effect of graphene on the key electrical, optical, and magnetic properties of polymethylmethacrylate: a study based on molecular modeling
|
López-Chávez, Ernesto
|
|
|
30 |
11 |
|
artikel
|
| 11 |
Effect of non-covalent interactions on the stability and structural properties of 2,4-dioxo-4-phenylbutanoic complex: a computational analysis
|
Mohammadi, Marziyeh
|
|
|
30 |
11 |
|
artikel
|
| 12 |
Effect of triangular pits on the mechanical behavior of 2D MoTe2: a molecular dynamics study
|
Aziz, Md Jobayer
|
|
|
30 |
11 |
|
artikel
|
| 13 |
Exploring blood–brain barrier passage using atomic weighted vector and machine learning
|
Martínez-López, Yoan
|
|
|
30 |
11 |
|
artikel
|
| 14 |
Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach
|
Courbière, Bastien
|
|
|
30 |
11 |
|
artikel
|
| 15 |
High-pressure phase transitions of series of catenated nitrogen energetic crystals Nx (x = 4, 8, 10): A comparative DFT-D study
|
Wu, Xiaowei
|
|
|
30 |
11 |
|
artikel
|
| 16 |
How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field
|
Labet, Vanessa
|
|
|
30 |
11 |
|
artikel
|
| 17 |
Incrimination and impact on recovery times and effects of BN nanostructures on antineoplastic drug-electronic density study
|
Aiswarya, T.
|
|
|
30 |
11 |
|
artikel
|
| 18 |
Influence of polypropylene fibers on the tensile mechanical properties of calcium silicate hydrate: molecular simulation
|
Chen, Yu
|
|
|
30 |
11 |
|
artikel
|
| 19 |
Introducing KICK-MEP: exploring potential energy surfaces in systems with significant non-covalent interactions
|
García-Argote, Williams
|
|
|
30 |
11 |
|
artikel
|
| 20 |
Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation
|
Esrafili, Mehdi D.
|
|
|
30 |
11 |
|
artikel
|
| 21 |
Non-covalent interactions and charge transfer in the CO2 activation by low-valent group 14 complexes
|
Castillo-Orellana, Carlos
|
|
|
30 |
11 |
|
artikel
|
| 22 |
Pharmacophore-based 3D-QSAR modeling, virtual screening, docking, molecular dynamics and biological evaluation studies for identification of potential inhibitors of alpha-glucosidase
|
Kushavah, Unnati
|
|
|
30 |
11 |
|
artikel
|
| 23 |
Reaction force constant as a descriptor of the principle of non-perfect synchronization
|
Barrales-Martínez, César
|
|
|
30 |
11 |
|
artikel
|
| 24 |
Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions
|
Barrales-Martínez, César
|
|
|
30 |
11 |
|
artikel
|
| 25 |
Structural and dynamical insights revealed the anti-glioblastoma potential of withanolides from Withania coagulans against vascular endothelial growth factor receptor (VEGFR)
|
Bux, Khair
|
|
|
30 |
11 |
|
artikel
|
| 26 |
Structural and energetic properties of cluster models of anatase-supported single late transition metal atoms: a density functional theory benchmark study
|
Deraet, Xavier
|
|
|
30 |
11 |
|
artikel
|
| 27 |
The aromatic amino acid phenylalanine: a versatile tool for binding transition metal ions
|
Jiang, Xiankai
|
|
|
30 |
11 |
|
artikel
|
| 28 |
Theoretical exploration of energetic molecular design strategy: functionalization of C or N and structural selection of imidazole or pyrazole
|
Chen, Qianxiong
|
|
|
30 |
11 |
|
artikel
|
| 29 |
The phosphodiester dissociative hydrolysis of a DNA model promoted by metal dications
|
de Souza Santos, Vinicius Lemes
|
|
|
30 |
11 |
|
artikel
|
| 30 |
Towards a complete description of the reaction mechanisms between nitrenium ions and water
|
Gómez, Sara
|
|
|
30 |
11 |
|
artikel
|
| 31 |
Towards improving the characteristics of high-energy pyrazines and their N-oxides
|
Khakimov, Dmitry V.
|
|
|
30 |
11 |
|
artikel
|
| 32 |
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties
|
Wang, Qinfan
|
|
|
30 |
11 |
|
artikel
|
| 33 |
Unimolecular isomerizations of C6H6•+ radical cations: a computational study
|
Kharnaior, Kiew S.
|
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|
30 |
11 |
|
artikel
|
| 34 |
Ursolic acid interaction with transcription factors BRAF, V600E, and V600K: a computational approach towards new potential melanoma treatments
|
Aguilera-Durán, Giovanny
|
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30 |
11 |
|
artikel
|
| 35 |
Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities
|
Zhao, Yilin
|
|
|
30 |
11 |
|
artikel
|
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