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Density functional theory

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

Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory

Abeer Sharfalddin, Bambar Davaasuren, [ ... ], Mostafa Hussien

A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson’s disease

Ana Martínez, Ilich A. Ibarra, Rubicelia Vargas

Density Functional Theory based study on structural, vibrational and NMR properties of cis - trans fulleropyrrolidine mono-adducts

Seif Bennia, Rim Milad, [ ... ], Denis Merlet

A theoretical insight to understand the molecular mechanism of dual target ligand CTA-018 in the chronic kidney disease pathogenesis

Selvaraman Nagamani, Karthikeyan Muthusamy

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