Results 211 to 220 of about 10,690,430 (278)
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ChemInform, 2002
AbstractFor Abstract see ChemInform Abstract in Full Text.
P. Fuentealba, R. Contreras
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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, 2009New 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 +2 more
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Critical thoughts on computing atom condensed Fukui functions [PDF]
Journal of Chemical Physics, 2007 Different procedures to obtain atom condensed Fukui functions are described. It is shown how the resulting values may differ depending on the exact approach to atom condensed Fukui functions. The condensed Fukui function can be computed using either the fragment of molecular response approach or the response of molecular fragment approach.
Patrick Bultinck, Stijn Fias
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Efficient evaluation of analytic Fukui functions
The Journal of Chemical Physics, 2008An 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 +3 more
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Electron correlation effects on Fukui functions
Journal of Molecular Structure: THEOCHEM, 1996Abstract 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 +2 more
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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 ...
Yiwen Zhang +11 more
semanticscholar +1 more source
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 ...
Yiwen Zhang +11 more
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The Journal of Chemical Physics, 2007
The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations.
Sablon, Nick +3 more
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The Fukui function is a frequently used DFT concept in the description of a system’s regioselective preferences to undergo electrophilic, nucleophilic, or radical attacks. Until now, this function has usually been evaluated using finite difference approximations.
Sablon, Nick +3 more
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Fukui function: the MO viewpoint revisited
Il Nuovo Cimento D, 1990It is shown that the density functional definition of the Fukui function leads, when applied to the LCAO-MO formulation, to the familiar density contour maps of the frontier orbitals.
M. Giambiagi, M. Segre de Giambiagi
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Symmetry Conservation in Fukui Functions
Journal of Chemical Theory and Computation, 2009The problem of symmetry breaking in the evaluation of Fukui functions is addressed. It is also demonstrated that a reliable solution of the problem can be achieved using analytic methods. An automatic method that avoids occurrence of symmetry breaks has been implemented in a computer code and is described here.
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Fukui function and response function for nonlocal and fractional systems
The Journal of Chemical Physics, 2013We 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
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