Results 141 to 150 of about 11,852,044 (174)
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Annals of the New York Academy of Sciences, 2003
Abstract: As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density‐functional theory (DFT) has had widespread success throughout chemistry and solid‐state physics, and it offers the ...
Jeffrey R, Reimers +3 more
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Abstract: As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density‐functional theory (DFT) has had widespread success throughout chemistry and solid‐state physics, and it offers the ...
Jeffrey R, Reimers +3 more
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On the evaluation of molecular electron affinities by approximate density functional theory
Journal of Computational Chemistry, 1992AbstractThe ability of approximate Density Functional Theory to calculate molecular electron affinities has been probed by a series of calculations on the hydrides CH3, NH2, OH, and HC2 as well as the multibonded species CN, BO, N3, OCN, and NO2. The simple Hartree–Fock Slater scheme lacks dynamic correlations and underestimates on the average the ...
T. Ziegler, G.L. Gutsev
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Testing theory beyond molecular structure: Electron density distributions of complex molecules
International Journal of Quantum Chemistry, 2003AbstractThe electron density distribution (EDD) of a molecular system can be determined experimentally from elaborate X‐ray diffraction measurements or calculated with quantum mechanical methods: This provides a unique opportunity for mutual validation of the experimental and theoretical methods—a validation that goes far beyond comparison of molecular
Schiøtt, B.; id_orcid 0000-0001-9937-1562 +3 more
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Journal of Chemical Sciences, 2020
[3 + 2] cycloaddition (32CA) reaction of C,N-diaryl nitrone with benzylidene acetone has been studied to analyse the mechanism, selectivity and polar character of this nitrone-enone cycloaddition. Topological analysis of the electron localization function (ELF) shows the absence of pseudoradical and carbenoid centre in the nitrone, which allows its ...
NIVEDITA ACHARJEE, AVIJIT BANERJI
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[3 + 2] cycloaddition (32CA) reaction of C,N-diaryl nitrone with benzylidene acetone has been studied to analyse the mechanism, selectivity and polar character of this nitrone-enone cycloaddition. Topological analysis of the electron localization function (ELF) shows the absence of pseudoradical and carbenoid centre in the nitrone, which allows its ...
NIVEDITA ACHARJEE, AVIJIT BANERJI
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Quasi-Classical Theory of Electronic Flux Density in Electronically Adiabatic Molecular Processes
The Journal of Physical Chemistry A, 2012The standard Born-Oppenheimer (BO) description of electronically adiabatic molecular processes predicts a vanishing electronic flux density (EFD). A previously proposed "coupled-channels" theory permits the extraction of the EFD from the BO wave function for one-electron diatomic systems, but attempts at generalization to many-electron polyatomic ...
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Electron transport in multiterminal molecular devices: A density functional theory study
Physical Review B, 2010The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and nonequilibrium Keldysh theory. The additional two terminals lead to new properties, including a pronounced negative differential resistance not present in a two-terminal setup, and a pseudogating effect.
Kamal K. Saha +3 more
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The Journal of Physical Chemistry B, 2011
A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for
Rinkevicius Z. +5 more
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A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for
Rinkevicius Z. +5 more
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The Journal of Physical Chemistry B, 2012
A molecular density functional theory of solvation is presented. The solvation properties of an arbitrary solute in a given solvent, both described by a molecular force field, can be obtained by minimization of a position- and orientation-dependent free-energy density functional. In the homogeneous reference fluid approximation, the unknown excess term
Daniel, Borgis +2 more
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A molecular density functional theory of solvation is presented. The solvation properties of an arbitrary solute in a given solvent, both described by a molecular force field, can be obtained by minimization of a position- and orientation-dependent free-energy density functional. In the homogeneous reference fluid approximation, the unknown excess term
Daniel, Borgis +2 more
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The Molecular Energy, A Theory of Electron Density
1983The simplest “theoretical” description of a molecule, its structural formula featuring the chemical bonds, still represents the single most valuable material support for the discussion of a number of problems regarding chemical transformations and molecular properties. Because of the undisputed qualities of this type of description, much can be gained (
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Russian Journal of Organic Chemistry, 2020
The present work explores the highly trans-stereoselective reaction of a pyridinum ylide (PY1) with 2-(4-chlorobenzylidene)malononitrile (4-CBM) in acetonitrile at 50°C, leading to a cyclopropane-1,1- dicarbonitrile derivative (trans-CP2).
S. J. Hosseini +3 more
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The present work explores the highly trans-stereoselective reaction of a pyridinum ylide (PY1) with 2-(4-chlorobenzylidene)malononitrile (4-CBM) in acetonitrile at 50°C, leading to a cyclopropane-1,1- dicarbonitrile derivative (trans-CP2).
S. J. Hosseini +3 more
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