| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio prediction for product stereo-specificity in the CH3CHI + O2 reaction: formation of syn- vs anti-CH3CHOO
|
Trac, Hue-Phuong
|
|
|
31 |
8 |
|
artikel
|
| 2 |
A classification method for fluorescence emission spectra of anionic surfactants with few-shot learning
|
Ning, Hanyang
|
|
|
31 |
8 |
|
artikel
|
| 3 |
Density functional theory for nanomaterials: structural and spectroscopic applications—a review
|
Latif, Ansa
|
|
|
31 |
8 |
|
artikel
|
| 4 |
Design and performance evaluation of nitrogen-rich bis-six-membered fused ring energetic materials via density functional theory
|
Zhang, Qian
|
|
|
31 |
8 |
|
artikel
|
| 5 |
How does the conformational landscape change on replacement in tetralin? A computational investigation with oxygen, sulfur, and selenium
|
Middya, Asif Iqubal
|
|
|
31 |
8 |
|
artikel
|
| 6 |
In depth first-principles investigation of phase stability, structural, vibrational, electronic, elastic, piezoelectric, and magnetic properties in vanadium-based janus dichalcogenide monolayer VBrSe
|
Mourad, Laichaoui Mahdi
|
|
|
31 |
8 |
|
artikel
|
| 7 |
Mechanistic insights into the evolution of microscopic molecular structures of bituminous coal and lignite during carbonization: a ReaxFF molecular dynamics study
|
Li, Kejiang
|
|
|
31 |
8 |
|
artikel
|
| 8 |
Microhydration of phenylboronic acid and its hydration free energy
|
Sale, Doungous
|
|
|
31 |
8 |
|
artikel
|
| 9 |
Molecular dynamics simulations of thermal transport in metals using a two-temperature model
|
Baer, B.
|
|
|
31 |
8 |
|
artikel
|
| 10 |
Multi-fidelity neural network–based prediction of tensile strength of high-entropy alloy (FeNiCoCrCu) using molecular dynamics data
|
Chowdhury, Nazib E Elahi Khan
|
|
|
31 |
8 |
|
artikel
|
| 11 |
New determination of the thermophysical properties of argon gas considering nuclear spin and symmetry effects
|
Bouchelaghem, F.
|
|
|
31 |
8 |
|
artikel
|
| 12 |
Noncovalent dyads of lanthanide nitride cluster fullerenes Ln3N@C80 and bisphthalocyanines LnPc2: Insights from DFT calculations
|
Bolivar-Pineda, Lina M.
|
|
|
31 |
8 |
|
artikel
|
| 13 |
Opto-electronic properties of Sn–C Co-doped β-Ga2O3 at different concentrations: a GGA + U study
|
Chen, Lin
|
|
|
31 |
8 |
|
artikel
|
| 14 |
Potential use of deep eutectic solvents based on sugar as green separation media for the acidic gases capture process from the gas mixtures: molecular dynamics simulation and COSMO-RS insights
|
Pour, Samaneh Barani
|
|
|
31 |
8 |
|
artikel
|
| 15 |
Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics
|
Glen, Robert C.
|
|
|
31 |
8 |
|
artikel
|
| 16 |
Protein chains in tight-binding framework
|
Mousavi, Hamze
|
|
|
31 |
8 |
|
artikel
|
| 17 |
Regioisomerism effects on the thermal decomposition mechanism of fused triazole-based high-nitrogen compounds: a DFT study
|
Gu, Zhihui
|
|
|
31 |
8 |
|
artikel
|
| 18 |
Screening of ionic liquids as sustainable catalyst for production of n-butyl acetate using COSMO-RS model
|
Ramalingam, Anantharaj
|
|
|
31 |
8 |
|
artikel
|
| 19 |
Separation mechanism and chiral-HPLC chromatogram profile of racemic mandelate compounds: a comparative study between experiment and computation using conformer–rotamer ensemble sampling tool (CREST)-XTB
|
Fatmawati, Fenti
|
|
|
31 |
8 |
|
artikel
|
| 20 |
Study on the electronic structure and molecular response mechanism of triazole derivatives under electric field regulation
|
Bo, Mengjie
|
|
|
31 |
8 |
|
artikel
|
| 21 |
Targeting SARS-CoV-2 main protease: a pharmacophore and molecular modeling approach
|
Darai, Nitchakan
|
|
|
31 |
8 |
|
artikel
|
| 22 |
Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide
|
Zhang, Xiaoyu
|
|
|
31 |
8 |
|
artikel
|
| 23 |
Theoretical modeling of interactions of Cr2On and Mn2On clusters with H2 molecules
|
Bozhenko, Konstantin V.
|
|
|
31 |
8 |
|
artikel
|
| 24 |
Theoretical study of the reactivity of oligo-pyrrole derivatives linked at their ends to the Magnesol, Ferrol, and Zinkol fragments: NBO, DFT, and TD-DFT calculations
|
Zenati, Mohammed
|
|
|
31 |
8 |
|
artikel
|
| 25 |
Theoretical Study on the HCNO + C6H5 Reaction: Mechanism and Kinetics
|
Nguyen, Trong Nghia
|
|
|
31 |
8 |
|
artikel
|
| 26 |
Ultrafast terahertz-induced torque disruption of fentanyl’s μ-opioid receptor binding for precision overdose reversal
|
Udoisoh, Moses G.
|
|
|
31 |
8 |
|
artikel
|
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