Results 271 to 280 of about 458,655 (311)

Full-quantum descriptions of molecular systems from constrained nuclear–electronic orbital density functional theory

The Journal of Chemical Physics, 2020
We develop a full-quantum formulation of constrained nuclear–electronic orbital density functional theory (cNEO-DFT). This formulation deviates from the conventional Born–Oppenheimer framework, and all nuclei and electrons are treated on an equal footing within the molecular orbital picture.
Xi Xu, Yang Yang
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The Appropriateness of Density‐Functional Theory for the Calculation of Molecular Electronics Properties

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, Zheng-Li, Cai, Ante, Bilić, Noel S, Hush   +3 more
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On the evaluation of molecular electron affinities by approximate density functional theory

Journal of Computational Chemistry, 1992
AbstractThe 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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Density Functional Theory Half-Electron Self-Energy Correction for Fast and Accurate Nonadiabatic Molecular Dynamics

The Journal of Physical Chemistry Letters, 2021
The nonadiabatic (NA) process is crucial to photochemistry and photophysics and requires an atomistic understanding. However, conventional NA molecular dynamics (MD) for condensed-phase materials on the nanoscale are generally limited to the semilocal exchange-correlation functional, which suffers from the bandgap and thus NA coupling (NAC) problems ...
Yonghao Zhu, Run Long
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Quasi-Classical Theory of Electronic Flux Density in Electronically Adiabatic Molecular Processes

The Journal of Physical Chemistry A, 2012
The 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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Molecular dynamics in electronically excited states using time-dependent density functional theory

Molecular Physics, 2005
We describe two different implementations of time-dependent density functional theory (TDDFT) for use in excited state molecular dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation scheme for the electronic wave functions (P-TDDFT). Photo-induced cis–trans isomerization of C=C, C=N
Ivano Tavernelli *, Ute F. Röhrig, Ursula Rothlisberger   +2 more
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Electronic properties of liquid water by sequential molecular dynamics/density functional theory

Chemical Physics Letters, 2008
Electronic 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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Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

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, Lionel, Gendre, Rosa, Ramirez   +2 more
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Stereoselective Cyclopropanation of Arylmethylidenemalononitriles by 2,6-Dimethylquinoline: A Molecular Electron Density Theory Study

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, S. Emamian, H. Hassani, N. D. Hamzehzadeh   +3 more
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Lithium Cation-Catalyzed Benzene Diels–Alder Reaction: Insights on the Molecular Mechanism Within the Molecular Electron Density Theory

The Journal of Organic Chemistry, 2020
The lithium cation Li+-catalyzed Diels-Alder (DA) reactions of benzene toward a series of acetylenes of improved nucleophilicity can be described within the context of the molecular electron density theory (MEDT) at the ωB97XD/6-311G(d,p) level. Conceptual density functional theory indices characterize the crown ether solvated complex benzene-lithium ...
Luis R. Domingo, Patricia Pérez
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