Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
Exploiting metalloporphyrins for selective living radical polymerization tunable over visible wavelengths
The use of metalloporphyrins has been gaining popularity particularly in the area of
medicine concerning sensitizers for the treatment of cancer and dermatological diseases …
medicine concerning sensitizers for the treatment of cancer and dermatological diseases …
Real-time time-dependent electronic structure theory
Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …
Photodynamic inactivation of bacteria with porphyrin derivatives: effect of charge, lipophilicity, ROS generation, and cellular uptake on their biological activity in vitro
Resistance of microorganisms to antibiotics has led to research on various therapeutic
strategies with different mechanisms of action, including photodynamic inactivation (PDI). In …
strategies with different mechanisms of action, including photodynamic inactivation (PDI). In …
Density functional methods for excited states: equilibrium structure and electronic spectra
F Furche, D Rappoport - Theoretical and computational chemistry, 2005 - Elsevier
Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …
state electronic structure calculations in quantum chemistry and solid state physics …
Time-dependent density functional theory
MAL Marques, EKU Gross - A Primer in Density Functional Theory, 2003 - Springer
Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …
density-functional theory (DFT) to the treatment of excitations and of more general time …
A directly fused tetrameric porphyrin sheet and its anomalous electronic properties that arise from the planar cyclooctatetraene core
Y Nakamura, N Aratani, H Shinokubo… - Journal of the …, 2006 - ACS Publications
Oxidation of a directly meso− meso linked cyclic porphyrin tetramer 2 gave a porphyrin sheet
3. The symmetric square structure of 3 is indicated by its simple 1H NMR spectrum that …
3. The symmetric square structure of 3 is indicated by its simple 1H NMR spectrum that …
The cobalt corrole catalyzed hydrogen evolution reaction: surprising electronic effects and characterization of key reaction intermediates
A surprising effect of halide substituents on reduction potentials and catalytic activity of
halogenated cobalt corroles has been deduced by experimental and computational …
halogenated cobalt corroles has been deduced by experimental and computational …
Application of MCD spectroscopy and TD− DFT to a highly non-planar porphyrinoid ring system. New insights on red− shifted porphyrinoid spectral bands
J Mack, Y Asano, N Kobayashi… - Journal of the American …, 2005 - ACS Publications
The first magnetic circular dichroism (MCD) spectra are reported for
tetraphenyltetraacenaphthoporphyrin (TPTANP). The impact on the electronic structure of …
tetraphenyltetraacenaphthoporphyrin (TPTANP). The impact on the electronic structure of …