Results 251 to 260 of about 12,411,912 (281)
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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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Tetrahedron, 2017
Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Mar Ríos-Gutiérrez +2 more
exaly +2 more sources
Abstract The key role of the Global Electron Density Transfer (GEDT) in polar cycloaddition reactions is analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the MPWB1K/6-311G(d) computational level. A comparative MEDT study of the non-polar Diels-Alder reaction between cyclopentadiene (Cp)
Mar Ríos-Gutiérrez +2 more
exaly +2 more sources
Physical Chemistry Chemical Physics, 2023
The variable reactivity of the first known experimental pseudodiradical azomethine ylide is characterized within the molecular electron density theory.
Mar Ríos-Gutiérrez +2 more
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The variable reactivity of the first known experimental pseudodiradical azomethine ylide is characterized within the molecular electron density theory.
Mar Ríos-Gutiérrez +2 more
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Investigation of molecular and electronic structures of Benzaldehyde using density functional theory
2021The molecular and electronic (DOS and UV-Vis) spectra of benzaldehyde have been investigated by using B3LYP density functional with the 6-311G++ (d,p) basis set. In addition to DFT method, the height of the potential energy barrier resulting from the internal rotation of CHO moiety have been examined using MP2 method as well.
Mas’ud, Haydar, Sa’id, Mansur
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Electronic properties of liquid water by sequential molecular dynamics/density functional theory
Chemical Physics Letters, 2008Electronic properties of liquid water were analysed by a sequential molecular dynamics (MD)/density functional theory approach. MD simulations are based on a polarisable model for water. Emphasis was placed on the prediction of the water dipole moment, liquid state polarisability, ionisation potential (IP), and vertical electron affinity.
Claude Millot, Benedito J. Costa Cabral
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Journal of Molecular Graphics and Modelling, 2020
The electronic structure of a molecule with nine-crossing composite knots 973 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (DFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage.
Christian A, Celaya +2 more
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The electronic structure of a molecule with nine-crossing composite knots 973 link denoted by the Alexander-Briggs notation (complex-1) are studied by means of theoretical methods (DFT). The most interesting feature of this kind of molecules is their capability to capture anion spices inside the cage.
Christian A, Celaya +2 more
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded.
M, Prabhaharan +3 more
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The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded.
M, Prabhaharan +3 more
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