Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo-phenyleneethynylenes-[60] fullerene triads
MT Moghim, S Jamehbozorgi, M Rezvani… - … Acta Part A: Molecular …, 2022 - Elsevier
In this work, we focus our attention on the influence of 2nd-row transition metals on the
structural geometries, electronic structures, and absorption characteristics of porphyrin …
structural geometries, electronic structures, and absorption characteristics of porphyrin …
Quantum modeling of ultrafast photoinduced charge separation
Phenomena involving electron transfer are ubiquitous in nature, photosynthesis and
enzymes or protein activity being prominent examples. Their deep understanding thus …
enzymes or protein activity being prominent examples. Their deep understanding thus …
Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …
[HTML][HTML] Computational studies of charge transfer in organic solar photovoltaic cells: A review
N Agnihotri - Journal of Photochemistry and Photobiology C …, 2014 - Elsevier
Photoinduced charge transfer (CT) is a fundamental process that determines the overall
energy conversion efficiency of organic solar photovoltaic cells (OPVs). This review focuses …
energy conversion efficiency of organic solar photovoltaic cells (OPVs). This review focuses …
Electrochemical, Spectroscopic, and DFT Study of C60(CF3)n Frontier Orbitals (n = 2−18): The Link between Double Bonds in Pentagons and Reduction …
AA Popov, IE Kareev, NB Shustova… - Journal of the …, 2007 - ACS Publications
The frontier orbitals of 22 isolated and characterized C60 (CF3) n derivatives, including
seven reported here for the first time, have been investigated by electronic spectroscopy (n …
seven reported here for the first time, have been investigated by electronic spectroscopy (n …
DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based …
In the present work density functional theory (DFT) and time-dependent semiempirical
ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state …
ZNIDO/S (TD-ZNIDO/S) methods have been used to investigate the ground state …
[HTML][HTML] Density functional theory studies of polypyrrole and polypyrrole derivatives; substituent effect on the optical and electronic properties
A Mizera, AT Dubis, A Łapiński - Polymer, 2022 - Elsevier
Electronic and vibrational structures of pyrrole oligomer and its derivatives were established
on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) …
on the basis of Density Functional Theory (DFT) and Time-dependent DFT (TD-DFT) …
Using the computer to understand the chemistry of conical intersections
I Schapiro, F Melaccio, EN Laricheva… - Photochemical & …, 2011 - pubs.rsc.org
The application of computational chemistry in resolving photochemical and photobiological
problems depends on theoretical models and calculation strategies that allow an …
problems depends on theoretical models and calculation strategies that allow an …
Computational studies on response and binding selectivity of fluorescence sensors
Using a computational strategy based on density functional theory calculations, we
successfully designed a fluorescent sensor for detecting Zn2+ [J. Phys. Chem. B 2006, 110 …
successfully designed a fluorescent sensor for detecting Zn2+ [J. Phys. Chem. B 2006, 110 …
Determination of toxic carbonyl species including acetone, formaldehyde, and phosgene by polyaniline emeraldine gas sensor using DFT calculation
P Ariyageadsakul, V Vchirawongkwin… - Sensors and Actuators B …, 2016 - Elsevier
Detection of toxic carbonyl gases such as acetone, formaldehyde, and phosgene by
polyaniline emeraldine salt (PANI ES) was theoretically investigated using the UB3LYP/6 …
polyaniline emeraldine salt (PANI ES) was theoretically investigated using the UB3LYP/6 …