| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A general model for the solubilities of gases in liquids
|
Murray, Jane S.
|
|
|
26 |
9 |
|
artikel
|
| 2 |
A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites
|
Patel, Pramod Rakt
|
|
|
26 |
9 |
|
artikel
|
| 3 |
An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier
|
Mohebali, M.
|
|
|
26 |
9 |
|
artikel
|
| 4 |
A robust effect of the defect on the switching behavior in carbon-based molecular device
|
Beyramienanlou, Hamed
|
|
|
26 |
9 |
|
artikel
|
| 5 |
B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes
|
Moto Ongagna, Jean
|
|
|
26 |
9 |
|
artikel
|
| 6 |
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC
|
Al-Otaibi, Jamelah S.
|
|
|
26 |
9 |
|
artikel
|
| 7 |
Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives
|
Liu, Yung-Hsien
|
|
|
26 |
9 |
|
artikel
|
| 8 |
Computational analysis of complement inhibitor compstatin using molecular dynamics
|
Devaurs, Didier
|
|
|
26 |
9 |
|
artikel
|
| 9 |
Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT
|
Zhu, Ruyu
|
|
|
26 |
9 |
|
artikel
|
| 10 |
Computational investigation for modeling the protein–protein interaction of TasA(28–261)–TapA(33–253): a decisive process in biofilm formation by Bacillus subtilis
|
Verma, Nidhi
|
|
|
26 |
9 |
|
artikel
|
| 11 |
Computational study about the thermal stability and the detonation performance of nitro-substituted thymine
|
Li, Butong
|
|
|
26 |
9 |
|
artikel
|
| 12 |
Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP
|
Khan, Raza Ullah
|
|
|
26 |
9 |
|
artikel
|
| 13 |
Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-α and interleukin-23 using in silico studies for the treatment of rheumatoid arthritis
|
Barkhordari, A.
|
|
|
26 |
9 |
|
artikel
|
| 14 |
Design of novel ROCK inhibitors using fragment-based de novo drug design approach
|
Arya, Hemant
|
|
|
26 |
9 |
|
artikel
|
| 15 |
Development of piperidinyl dipyrrrolopyridine-based dual inhibitors of Janus kinase and Bruton’s tyrosine kinase: a potential therapeutic probability to deal with rheumatoid arthritis
|
Pery, Neelam
|
|
|
26 |
9 |
|
artikel
|
| 16 |
DFT study the water-gas shift reaction over Cu/α-MoC surface
|
Zou, Xue-Yan
|
|
|
26 |
9 |
|
artikel
|
| 17 |
Effect of micro-H2O and micro-O2 on the decomposition characteristics of insulating medium C3F7CN gas using molecular dynamics and transition state method
|
Xiao, Meng
|
|
|
26 |
9 |
|
artikel
|
| 18 |
Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations
|
Galib, Musanna
|
|
|
26 |
9 |
|
artikel
|
| 19 |
Electronic and transport properties of graphene nanoflakes with the protrusion of different widths
|
Cheng, Na
|
|
|
26 |
9 |
|
artikel
|
| 20 |
Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy
|
Lokhande, Kiran Bharat
|
|
|
26 |
9 |
|
artikel
|
| 21 |
Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine
|
An, Xiulin
|
|
|
26 |
9 |
|
artikel
|
| 22 |
In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study
|
Park, Jin-Young
|
|
|
26 |
9 |
|
artikel
|
| 23 |
Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation
|
Nematollahi, Mahsa
|
|
|
26 |
9 |
|
artikel
|
| 24 |
Material identification for improving the strength of silica/SBR interface using MD simulations
|
Joseph, Edwin
|
|
|
26 |
9 |
|
artikel
|
| 25 |
Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields
|
López-Chávez, Ernesto
|
|
|
26 |
9 |
|
artikel
|
| 26 |
Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone
|
Santos, José L. F.
|
|
|
26 |
9 |
|
artikel
|
| 27 |
Sequence-based protein structure optimization using enhanced simulated annealing algorithm on a coarse-grained model
|
Zhang, Lizhong
|
|
|
26 |
9 |
|
artikel
|
| 28 |
Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene
|
Almuqrin, Aljawhara H.
|
|
|
26 |
9 |
|
artikel
|
| 29 |
Study of torsional strain effect on dynamic behavior of carbon nanotube thermal actuator
|
Huang, Jianzhang
|
|
|
26 |
9 |
|
artikel
|
| 30 |
Synthesis, characterization, and computational study of a new heteroaryl chalcone
|
Aguiar, Antônio S. N.
|
|
|
26 |
9 |
|
artikel
|
| 31 |
Theoretical investigation on interactions between coinage-metal and IIIA-atom
|
Li, Xinying
|
|
|
26 |
9 |
|
artikel
|
| 32 |
The theoretical investigation of OH-induced degradation mechanisms of isoproturon
|
Ren, Xiaohua
|
|
|
26 |
9 |
|
artikel
|
| 33 |
The thermal decomposition process of Composition B by ReaxFF/lg force field
|
Meng, Jingwei
|
|
|
26 |
9 |
|
artikel
|
| 34 |
Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields
|
Rizi, S. Hashemzadeh
|
|
|
26 |
9 |
|
artikel
|
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