Results 121 to 130 of about 17,005 (204)

Multicenter Bonding in Wilkinson's Catalyst: A Theoretical Study from a Distorted Monomer to a Localized Dimer. [PDF]

J Phys Chem A
Zaichenko A, Bettinger HF, Fleischer I, Mollenhauer D.   +3 more
europepmc   +1 more source

NBO and NICS analysis of the allylic rearrangements (the Cope and 3-aza-Cope rearrangements) of hexa-1,5-diene and N-vinylprop-2-en-1-amine: A DFT study

Open Chemistry, 2010
Zahedi Ehsan, Ali-Asgari Safa, Keley Vahid   +2 more
doaj   +1 more source

Electronic effects on the stability of heteroleptic nickel(II) complexes with aromatic and aliphatic ligands. [PDF]

J Mol Model
de Miranda DB, André TR, Ferreira GB.
europepmc   +1 more source

Structural and Spectroscopic Evidence of Hydrogen Bonded Anionic Wires in Protic Ionic Liquids. [PDF]

Chemphyschem
Azhar M, Hunger L, Al-Sheakh L, Appelhagen A, Kruse L, Ludwig R.   +5 more
europepmc   +1 more source

Schleyer hyperconjugative aromaticity as an efficient strategy to induce more delocalization in penguinone and thiopenguinone derivatives: a DFT investigation. [PDF]

Sci Rep
Shafipour E, Mirjafary Z, Saeidian H.
europepmc   +1 more source

Transcriptomic profiling and targeted validation reveal molecular mechanisms of oxygen therapy in high-altitude cerebral injury. [PDF]

Front Neurosci
Hu X, Bai X, Pan S, Li H.
europepmc   +1 more source

Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material. [PDF]

J Am Chem Soc
Beitlberger J, Martin M, Scheele M, Matas M, Romao CP, Ströbele M, Meyer HJ.   +6 more
europepmc   +1 more source

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses. [PDF]

J Comput Aided Mol Des
Çankaya N, Kebiroğlu MH.
europepmc   +1 more source

Conformational Analysis of Methoxy- and Methylthio-Substituted Thiophenes by Broadband Rotational Spectroscopy and Computational Chemistry. [PDF]

J Phys Chem A
Barnum TJ, Riordon N, Baker L, Gestring NJ.   +3 more
europepmc   +1 more source

Anion Exchange Mechanism of PFAS with Cholestyramine: Implications for PFAS Removal from the Human Body. [PDF]

Toxics
Zwa R, Mada S, Dakshanamurthy S.
europepmc   +1 more source