Results 291 to 300 of about 226,779 (345)

Correction: Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H₃^. [PDF]

Chem Sci
Toldo JM, Staab JK, Matito E, Foroutan-Nejad C, Ottosson H.   +4 more
europepmc   +1 more source

Using VERB‐4D to Model Ring Current Ions and Their Sensitivity to Plasmasphere Density

Julia Himmelsbach, Yuri Shprits, Hayley Allison, Bernhard Haas, Michael Wutzig, Mátyás Szabó‐Roberts, Dedong Wang, Alexander Drozdov   +7 more
openalex   +1 more source

Pioneering adsorption-assisted electrochemical polymerization approach for the fabrication of an acetaminophen sensor: experimental and theoretical studies. [PDF]

RSC Adv
Elugoke SE, Feleni U, Adekunle AS, Nkambule TTI, Mamba BB, Ebenso EE.   +5 more
europepmc   +1 more source

Oxidation of a Dihydrophenazine Molecular Wire Attenuates Molecular Conductance. [PDF]

J Am Chem Soc
Nau M, Ahmed R, Leitherer S, Solomon GC, Winter RF.   +4 more
europepmc   +1 more source

Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H₃^. [PDF]

Chem Sci
Toldo JM, Staab JK, Matito E, Foroutan-Nejad C, Ottosson H.   +4 more
europepmc   +1 more source

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Double Aromaticity and Ring Currents in All‐Carbon Rings

Chemistry - A European Journal, 2009
AbstractDouble aromaticity of neutral, planar rings of carbon atoms is demonstrated through visualisation of the induced ring currents, mapped at the ipsocentric B3LYP/6‐31G(d)//B3LYP/6‐31G(d) level for species C6 to C30, with onset of delocalised current in the in‐plane π system at C10/C11.
Patrick W Fowler, Noriyuki Mizoguchi, David E Bean   +2 more
exaly   +3 more sources

Aromaticity and Ring Currents

Chemical Reviews, 2001
José A N F Gomes, R B Mallion
exaly   +3 more sources

Ring currents in condensed ring systems

International Journal of Quantum Chemistry, 1998
We have studied magnetism and aromaticity of polycyclic ring systems by analyzing ring currents for different circulations in these molecules. The technique employed for calculating ring currents uses correction vectors which implicitly includes all the eigenstates of the Hamiltonian in the space of the chosen configurations.
Anusooya, Y, Chakrabarti, Aparna, Pati, Swapan K, Ramasesha, S   +3 more
openaire   +1 more source

Linearized ring current models for the retrieval of π ring current strength in monocycles

Chemical Physics Letters, 2013
Abstract Three different ring current models (RCMs) have been used to study the relationship between the π contribution to parallel NICS scans and the ring current strength for monocycles. The models have been linearized and they have been applied to retrieve the ab initio ring current strengths in a set of 28 organic and inorganic monocycles ...
MONACO, Guglielmo, ZANASI, Riccardo
openaire   +1 more source