A density functional investigation of the ground‐ and excited‐state properties of ruthenocene

1993 ◽  
Vol 98 (5) ◽  
pp. 4023-4029 ◽  
Author(s):  
Claude Daul ◽  
Hans‐Ulrich Güdel ◽  
Jacques Weber
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Functional Investigation

Density-functional investigation of the excited state properties and the Jahn—Teller effect in [CrX6]

1995 ◽  
Vol 91 (3) ◽  
pp. 215
Author(s):  
Khalid Bellafrouh ◽  
Claude Daul ◽  
Hans U. Güdel ◽  
François Gilardoni ◽  
Jacques Weber
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Functional Investigation

Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3? (X=Cl?, Br?)

1995 ◽  
Vol 91 (3-4) ◽  
pp. 215-224 ◽  
Author(s):  
Khalid Bellafrouh ◽  
Claude Daul ◽  
Hans U. G�del ◽  
Fran�ois Gilardoni ◽  
Jacques Weber
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Functional Investigation

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

Density Functional Investigation on Li2MnO3

2012 ◽  
Vol 24 (21) ◽  
pp. 4242-4251 ◽  
Author(s):  
Ruijuan Xiao ◽  
Hong Li ◽  
Liquan Chen
Keyword(s):  
Density Functional ◽  
Functional Investigation

scholarly journals Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Micromachines ◽  
2021 ◽  
Vol 12 (6) ◽  
pp. 679
Author(s):  
Pouya Partovi-Azar ◽  
Daniel Sebastiani
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Proton Transfer ◽  
Density Functional ◽  
Photochemical Reactions ◽  
Transfer Energy ◽  
Functional Theory ◽  
Effective Potentials ◽  
Proton Dissociation ◽  
Dissociation Curves

Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized effective potentials instead of calculations at S1. In this work, we focus on proton transfer from six prototypical photoacids to neighboring water molecules and show that the reference proton dissociation curves obtained at S1 states using time-dependent density functional theory can be reproduced with a reasonable accuracy by performing T1 calculations at density functional theory level with only one additional effective potential for the acidic hydrogens. We also find that the extra effective potentials for the acidic hydrogens neither change the nature of the T1 state nor the structural properties of solvent molecules upon transfer from the acids. The presented method is not only beneficial for theoretical studies on excited state proton transfer, but we believe that it would also be useful for studying other excited state photochemical reactions.

A density-functional investigation of aluminium(III)–citrate complexes

2001 ◽  
Vol 3 (11) ◽  
pp. 1979-1985 ◽  
Author(s):  
Ade´lia J. A. Aquino ◽  
Daniel Tunega ◽  
Georg Haberhauer ◽  
Martin H. Gerzabek ◽  
Hans Lischka
Keyword(s):  
Density Functional ◽  
Functional Investigation
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