about
Charge-transfer states in triazole linked donor-acceptor materials: strong effects of chemical modification and solvation.Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.The multiradical character of one- and two-dimensional graphene nanoribbons.Electronic excitation processes in single-strand and double-strand DNA: a computational approach.Color Fine-Tuning of Optical Materials Through Rational Design.Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis.Study of the diradicaloid character in a prototypical pancake-bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K(2)TCNE(2) complex.Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution.Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.Exciton size and binding energy limitations in one-dimensional organic materials.Benchmarking Excited-State Calculations Using Exciton Properties.Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad.Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping.Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene.New tools for the systematic analysis and visualization of electronic excitations. I. Formalism.Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps.Interstate vibronic coupling constants between electronic excited states for complex molecules.Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters.High-level ab initio computations of the absorption spectra of organic iridium complexes.Quantitative wave function analysis for excited states of transition metal complexesHighly efficient surface hopping dynamics using a linear vibronic coupling modelChallenges in Simulating Light-Induced Processes in DNAPerturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methodsSurface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case StudyA comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theorySurface Hopping within an Exciton Picture. An Electrostatic Embedding SchemeMultireference Approaches for Excited States of MoleculesExcitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculationsStatistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlationNew tools for the systematic analysis and visualization of electronic excitations. II. ApplicationsSemiclassical dynamics simulations of charge transport in stacked π-systemsThe effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics studyUV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactionsSurface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimerAnalysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Felix Plasser
@ast
Felix Plasser
@en
Felix Plasser
@es
Felix Plasser
@nl
Felix Plasser
@sl
type
label
Felix Plasser
@ast
Felix Plasser
@en
Felix Plasser
@es
Felix Plasser
@nl
Felix Plasser
@sl
prefLabel
Felix Plasser
@ast
Felix Plasser
@en
Felix Plasser
@es
Felix Plasser
@nl
Felix Plasser
@sl
P1053
C-1149-2013
P106
P21
P31
P3829
P3835
felix-plasser
P496
0000-0003-0751-148X