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Density functional theory

Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

Temperature effects on the calculation of the functional derivative of T_c with respect to α²F(ω)

J.A. Camargo-Martínez, F. Mesa, G.I. González-Pedreros

On the use of discrete-time quantum walks in decision theory

Ming Chen, Giuseppe M. Ferro, Didier Sornette

Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment

Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal

Designing transformer oil immersion cooling servers for machine learning and first principle calculations

Keisuke Takahashi, Itsuki Miyazato, Satoshi Maeda, Lauren Takahashi

Critical pore size for micropore filling in coal samples with different rank coals

Lin Hong, Wenjing Wang, Dameng Gao, Wentong Liu

Mechanism for the photodegradation of 9,10-dibutoxyanthracene in the presence of air

Ryotaro Seto, Arisa Sato, [ ... ], Hiroaki Gotoh

Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study

Mamaru Bitew, Tegene Desalegn, [ ... ], Rajalakshmanan Eswaramoorthy

Fused ring effect on optical nonlinearity and structure property relationship of anthracenyl chalcone based push-pull chromophores

Dian Alwani Zainuri, Mundzir Abdullah, [ ... ], Ibrahim Abdul Razak

A convenient approach to synthesize substituted 5-Arylidene-3-m-tolyl thiazolidine-2, 4-diones by using morpholine as a catalyst and its theoretical study

Khorshada Jahan, Kaif Rashid Khan, [ ... ], Ershad Halim

Stochastic representation decision theory: How probabilities and values are entangled dual characteristics in cognitive processes

Giuseppe M. Ferro, Didier Sornette

A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations

Dimitrios A. Mitsikas, Nicholas M. Glykos

Comparative analyses of new donor-π-acceptor ferrocenyl-chalcones containing fluoro and methoxy-fluoro acceptor units as synthesized dyes for organic solar cell material

Ainizatul Husna Anizaim, Dian Alwani Zainuri, [ ... ], Suhana Arshad

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