Results 251 to 260 of about 17,415,045 (319)

Rapid Computational Approach Towards Designing Singlet-Fission Chromophores by Tuning the Diradical Character of Heteroatom-Doped Polycyclic Aromatic Hydrocarbons Using the Atom-Specific Fukui Function.

Journal of Physical Chemistry A, 2022
Singlet fission (SF) is proposed as a promising method to circumvent the Shockley-Queisser threshold of single junction photovoltaics. Progress towards realizing efficient SF-based devices has been impeded by the fact that only a handful of molecules and
C. M. Mathew, Ann Varghese, Sunish K. Sugunan, V. Thomas   +3 more
semanticscholar   +1 more source

FUKUI FUNCTION IN CHEMISTRY

ChemInform, 2002
AbstractFor Abstract see ChemInform Abstract in Full Text.
P. Fuentealba, R. Contreras
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Polarization justified Fukui functions

The Journal of Chemical Physics, 2009
New Fukui functions have been derived within the conceptual density functional theory by the analysis of the polarization effect of a system in static electric field. Resulting Fukui functions accurately reproduce the global softness and electronic dipolar polarizability; they meet the condition ∫[f(r)/r]dr=−(∂μ/∂Z)N and lead to very reasonable values ...
Ludwik, Komorowski, Józef, Lipiński, Paweł, Szarek   +2 more
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Mechanistic insights into the C(sp3)-H heteroarylation of amides and Fukui function analysis of regioselectivity

, 2021
A computational study is carried out to understand the mechanism and excellent regioselectivity in metal-free heteroarylation of amides reported by Zhu’s group.
Liying Mu, Wenjing Fan, Xiang-Ai Yuan, Congcong Huang, Dan Li, Siwei Bi   +5 more
semanticscholar   +1 more source

Efficient evaluation of analytic Fukui functions

The Journal of Chemical Physics, 2008
An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the ...
Roberto, Flores-Moreno, Junia, Melin, J V, Ortiz, Gabriel, Merino   +3 more
openaire   +2 more sources

Theoretical determination of a reaction intermediate: Fukui function analysis, dual reactivity descriptor and activation energy

, 2020
In this work we present a study on the theoretical determination of reactivity and structures of complex phosphorus heterocycles. Applying the Fukui function and dual reactivity descriptors surprising rearrangement reactions and reactivities of a ...
P. Zamora, K. Bieger, A. Cuchillo, A. Tello, J. Muena   +4 more
semanticscholar   +1 more source

Electron correlation effects on Fukui functions

Journal of Molecular Structure: THEOCHEM, 1996
Abstract The effect of electron correlation on the Fukui function f− (r) is studied for three closed shell molecules of the ambident nucleophile type using the Configuration Interaction with Single and Double excitations (CISD) method. These effects are shown to be of relatively small importance, thereby stressing the reliability of Hartree-Fock type
Langenaeker, Wilfried, De Proft, Frank, Geerlings, Paul   +2 more
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Fukui Function‐Engineered Gel Electrolytes: Thermodynamic/Kinetic‐Synergistic Regulation for Long‐Cycling Zinc Metal Batteries

Advances in Materials
While traditional gel electrolytes address critical issues such as electrolyte leakage and dendrite growth in zinc metal batteries (ZMBs), their intrinsic inability to suppress the competing hydrogen evolution reaction (HER) remains a fundamental ...
Yi-Wen Zhang, Hao Zhuo, Peixian Lei, Da-Jiang Tang, Qiang Hu, Xiao-Yang Du, Cai-Jun Zheng, Jia-Lin Yang, Zhen-Yi Gu, Jing-Xin Zhao, Si-Lu Tao, Xing-Long Wu   +11 more
semanticscholar   +1 more source

Fukui function and response function for nonlocal and fractional systems

The Journal of Chemical Physics, 2013
We present extensions to our previous work on Fukui functions and linear-response functions [W. Yang, A. J. Cohen, F. D. Proft, and P. Geerlings, J. Chem. Phys. 136, 144110 (2012)10.1063/1.3701562]. Viewed as energy derivatives with respect to the number of electrons and the external potential, all second-order derivatives (the linear-response function,
Degao, Peng, Weitao, Yang
openaire   +2 more sources

Condensed Fukui function and experimental evaluation of the corrosion inhibition properties of some antipyrinyl‐imidazotriazole and their derivatives for copper in an acidic environment

Journal of the Chinese Chemical Society (Taipei)
The effectiveness of synthesized antipyrinyl‐imidazotriazole and its derivatives as inhibitors for the corrosion of copper alloy in 0.5 M H2SO4 solution was tested using weight loss, electrochemical impedance spectroscopy (EIS) and potentiodyanmic ...
S. Elsayed, Nehal A. Barghout, S. Ragab, E. Abdel-Latif, H. Etman, Mohamed A. Hamed, N. Eddy, A. el Nemr   +7 more
semanticscholar   +1 more source