Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion: A comparison between wave-function theory and density functional theory

2007 ◽  
Vol 127 (21) ◽  
pp. 214302 ◽  
Author(s):  
Florent Réal ◽  
Valérie Vallet ◽  
Christel Marian ◽  
Ulf Wahlgren
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Function Theory ◽  
Functional Theory

scholarly journals Separated-pair approximation and separated-pair pair-density functional theory

2016 ◽  
Vol 7 (3) ◽  
pp. 2399-2413 ◽  
Author(s):  
Samuel O. Odoh ◽  
Giovanni Li Manni ◽  
Rebecca K. Carlson ◽  
Donald G. Truhlar ◽  
Laura Gagliardi
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Pair Approximation ◽  
Functional Theory ◽  
Complete Active Space ◽  
Pair Density ◽  
Comparable Accuracy ◽  
The Cost

Here we present the separated-pair approximation for wave function theory and show that it performs almost as well as the more demanding complete active space approximation. We show that the combination of an SP wave function with an on-top density functional yields comparable accuracy to CASPT2 at a small fraction of the cost.

scholarly journals Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach

2018 ◽  
Vol 149 (19) ◽  
pp. 194301 ◽  
Author(s):  
Emmanuel Giner ◽  
Barthélemy Pradines ◽  
Anthony Ferté ◽  
Roland Assaraf ◽  
Andreas Savin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Basis Set ◽  
Set Convergence ◽  
Functional Theory

Comparison of some representative density functional theory and wave function theory methods for the studies of amino acids

2009 ◽  
Vol 30 (4) ◽  
pp. 589-600 ◽  
Author(s):  
Wenbo Yu ◽  
Lei Liang ◽  
Zijing Lin ◽  
Sanliang Ling ◽  
Maciej Haranczyk ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Wave Function ◽  
Density Functional ◽  
Function Theory ◽  
Functional Theory

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

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