Lista de obras - Felix Plasser - Dominio Público Uruguay

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

scientific article published on 17 July 2012

Benchmarking Excited-State Calculations Using Exciton Properties.

artículo científico publicado en 2018

Challenges in Simulating Light-Induced Processes in DNA

Charge-transfer states in triazole linked donor-acceptor materials: strong effects of chemical modification and solvation.

artículo científico publicado en 2017

Color Fine-Tuning of Optical Materials Through Rational Design.

artículo científico publicado en 2016

Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

artículo científico publicado en 2015

Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps

artículo científico publicado en 2016

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

artículo científico publicado en 2017

Dynamics of benzene excimer formation from the parallel-displaced dimer

scientific article published on 20 December 2018

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

artículo científico publicado en 2016

Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis

artículo científico publicado en 2017

Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

artículo científico publicado en 2013

Electronic excitation processes in single-strand and double-strand DNA: a computational approach

artículo científico

Entanglement entropy of electronic excitations

artículo científico publicado en 2016

Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.

artículo científico publicado en 2017

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

artículo científico publicado en 2009

Exciton size and binding energy limitations in one-dimensional organic materials

artículo científico publicado en 2015

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

artículo científico publicado en 2016

High-level ab initio computations of the absorption spectra of organic iridium complexes

artículo científico publicado en 2015

Highly efficient surface hopping dynamics using a linear vibronic coupling model

article

Interstate vibronic coupling constants between electronic excited states for complex molecules.

artículo científico publicado en 2018

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

artículo científico publicado en 2017

Multireference Approaches for Excited States of Molecules

artículo científico publicado en 2018

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

artículo científico publicado en 2014

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

artículo científico publicado en 2014

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

artículo científico publicado en 2017

OpenMolcas: From Source Code to Insight

artículo científico publicado en 2019

Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers

scientific article published on 15 May 2020

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

artículo científico publicado en 2014

Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.

artículo científico publicado en 2016

Quantitative wave function analysis for excited states of transition metal complexes

Red-shifted delayed fluorescence at the expense of photoluminescence quantum efficiency - an intramolecular charge-transfer molecule based on a benzodithiophene-4,8-dione acceptor

artículo científico publicado en 2019

Semiclassical dynamics simulations of charge transport in stacked π-systems

artículo científico publicado en 2011

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation

artículo científico publicado en 2015

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

artículo científico publicado en 2019

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.

artículo científico publicado en 2013

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

article

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

artículo científico publicado en 2017

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

artículo científico publicado en 2012

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

scientific article published on 14 May 2019

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

artículo científico publicado en 2023

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

scientific article published on 12 April 2012

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

artículo científico publicado en 2020

The multiradical character of one- and two-dimensional graphene nanoribbons

artículo científico publicado en 2013

TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations

artículo científico publicado en 2020

Toward an understanding of electronic excitation energies beyond the molecular orbital picture

artículo científico publicado en 2020

UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions

artículo científico publicado en 2012

Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad

artículo científico publicado en 2017

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

artículo científico publicado en 2017

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity**

scientific article published in 2021

Lista de obras de Felix Plasser

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

Benchmarking Excited-State Calculations Using Exciton Properties.

Challenges in Simulating Light-Induced Processes in DNA

Charge-transfer states in triazole linked donor-acceptor materials: strong effects of chemical modification and solvation.

Color Fine-Tuning of Optical Materials Through Rational Design.

Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps

Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

Dynamics of benzene excimer formation from the parallel-displaced dimer

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

Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution

Electronic excitation processes in single-strand and double-strand DNA: a computational approach

Entanglement entropy of electronic excitations

Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons.

Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.

Exciton size and binding energy limitations in one-dimensional organic materials

Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations

High-level ab initio computations of the absorption spectra of organic iridium complexes

Highly efficient surface hopping dynamics using a linear vibronic coupling model

Interstate vibronic coupling constants between electronic excited states for complex molecules.

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

Multireference Approaches for Excited States of Molecules

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

OpenMolcas: From Source Code to Insight

Orbital-free photophysical descriptors to predict directional excitations in metal-based photosensitizers

Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods

Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study.

Quantitative wave function analysis for excited states of transition metal complexes

Red-shifted delayed fluorescence at the expense of photoluminescence quantum efficiency - an intramolecular charge-transfer molecule based on a benzodithiophene-4,8-dione acceptor

Semiclassical dynamics simulations of charge transport in stacked π-systems

Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

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.

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method.

Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The effect of hydrogen bonding on the excited-state proton transfer in 2-(2'-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

The multiradical character of one- and two-dimensional graphene nanoribbons

TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations

Toward an understanding of electronic excitation energies beyond the molecular orbital picture

UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions

Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad

Universal Exciton Size in Organic Polymers is Determined by Nonlocal Orbital Exchange in Time-Dependent Density Functional Theory.

Visualisation of Chemical Shielding Tensors (VIST) to Elucidate Aromaticity and Antiaromaticity**