scholarly journals Photo-activated CO-release in the amino tungsten Fischer carbene complex, [(CO)5WC(NC4H8)Me], picosecond time resolved infrared spectroscopy, time-dependent density functional theory, and an antimicrobial study

2020 ◽  
Vol 208 ◽  
pp. 111071
Author(s):  
Suzanne McMahon ◽  
Ashwene Rajagopal ◽  
Saeed Amirjalayer ◽  
Yvonne Halpin ◽  
Deirdre Fitzgerald-Hughes ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Carbene Complex ◽  
Fischer Carbene ◽  
Time Resolved Infrared Spectroscopy ◽  
Dependent Density

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.

The triplet state of a platinum acetylide chromophore examined by time-resolved infrared spectroscopy and density functional theory

2004 ◽  
Vol 400 (1-3) ◽  
pp. 239-244 ◽  
Author(s):  
Thomas M. Cooper ◽  
Jean-Philippe Blaudeau ◽  
Benjamin C. Hall ◽  
Joy E. Rogers ◽  
Daniel G. McLean ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Triplet State ◽  
Density Functional ◽  
Functional Theory ◽  
Time Resolved ◽  
Time Resolved Infrared Spectroscopy

scholarly journals Challenging adiabatic time-dependent density functional theory with a Hubbard dimer: the case of time-resolved long-range charge transfer

2014 ◽  
Vol 16 (28) ◽  
pp. 14504-14513 ◽  
Author(s):  
Johanna I. Fuks ◽  
Neepa T. Maitra
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Simple Model ◽  
Linear Response ◽  
Density Functional ◽  
Response Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

scholarly journals Picosecond time-resolved infrared spectroscopy of rhodium and iridium azides

2014 ◽  
Vol 43 (47) ◽  
pp. 17694-17702 ◽  
Author(s):  
Peter Portius ◽  
Anthony J. H. M. Meijer ◽  
Michael Towrie ◽  
Benjamin F. Crozier ◽  
Ingrid Schiager
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Transition Metal ◽  
Density Functional ◽  
Laser Excitation ◽  
Functional Theory ◽  
Time Resolved ◽  
Photochemical Processes ◽  
Time Resolved Infrared Spectroscopy

Ultrafast photochemical processes induced in the transition metal azido complexes Rh(Cp*)(N3)2(PPh3) and Ir(Cp*)(N3)2(PPh3) upon laser excitation at 266 nm and 400 nm were elucidated by picosecond time-resolved infrared spectroscopy and density functional theory.

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