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 …
Excited states from time-dependent density functional theory
Time-dependent density functional theory (TDDFT) is presently enjoying enormous
popularity in quantum chemistry, as a useful tool for extracting electronic excited state …
popularity in quantum chemistry, as a useful tool for extracting electronic excited state …
DFT and TD-DFT calculations of metallotetraphenylporphyrin and metallotetraphenylporphyrin fullerene complexes as potential dye sensitizers for solar cells
AM El Mahdy, SA Halim, HO Taha - Journal of Molecular Structure, 2018 - Elsevier
Density functional theory (DFT) and time-dependent DFT calculations have been employed
to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin–fullerene …
to model metallotetraphenylporphyrin dyes and metallotetraphenylporphyrin–fullerene …
Photocurrent in multilayered assemblies of porphyrin–fullerene covalent dyads: evidence for channels for charge transport
AS Konev, AF Khlebnikov, OV Levin… - …, 2016 - Wiley Online Library
Specially designed porphyrin–fullerene dyads have been synthesized to verify literature
predictions based on quantum chemistry calculations that certain porphyrin–fullerene dyads …
predictions based on quantum chemistry calculations that certain porphyrin–fullerene dyads …
Excitation energies from thermally assisted-occupation density functional theory: Theory and computational implementation
The time-dependent density functional theory (TDDFT) has been broadly used to investigate
the excited-state properties of various molecular systems. However, the current TDDFT …
the excited-state properties of various molecular systems. However, the current TDDFT …
Theoretical Study on the Chiroptical Optical Properties of Chiral Fullerene C60 Derivative
G Yang, Y Si, Z Su - The Journal of Physical Chemistry A, 2011 - ACS Publications
Time-dependent density functional theory (TDDFT) calculations have been used to
investigate UV/CD spectra and nonlinear optical (NLO) property of the C60-fullerene …
investigate UV/CD spectra and nonlinear optical (NLO) property of the C60-fullerene …
Excited state structural dynamics of tetra (4-aminophenyl) porphine in the condensed phase: resonance raman spectroscopy and density functional theory calculation …
H Wang, J Xu, J Wan, Y Zhao… - The Journal of Physical …, 2010 - ACS Publications
Resonance Raman spectra (RRs) of tetra (4-aminophenyl) porphine (TAPP) were obtained,
and density functional calculations were done to help the elucidation of the photorelaxation …
and density functional calculations were done to help the elucidation of the photorelaxation …
Noncovalent binding between fullerenes and protonated porphyrins in the gas phase
Noncovalent interactions between protonated porphyrin and fullerenes (C60 and C70) were
studied with five different meso-substituted porphyrins in the gas phase. The protonated …
studied with five different meso-substituted porphyrins in the gas phase. The protonated …
Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments
A Ruiz, C Morera-Boado, L Almagro… - The Journal of …, 2014 - ACS Publications
New [60] fullerene-steroid conjugates (4–6) have been synthesized by 1, 3-dipolar
cycloaddition and Bingel–Hirsch cyclopropanation reactions from suitably functionalized …
cycloaddition and Bingel–Hirsch cyclopropanation reactions from suitably functionalized …
Interaction of meso-tetraphenylporphines with C60 fullerene: comparison of several density functional theory functionals implemented in DMol3 module
Y Kolokoltsev, O Amelines-Sarria… - Journal of …, 2010 - ingentaconnect.com
We performed DFT calculations of noncovalently bonded complexes (or dyads) of metal-free
meso-tetraphenylporphine H2TPP and its complexes Co (II) TPP and Ni (II) TPP with …
meso-tetraphenylporphine H2TPP and its complexes Co (II) TPP and Ni (II) TPP with …