Lista de obras - Thomas Niehaus - Dominio Público Uruguay

A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates

artículo científico publicado en 2014

Accurate hydrogen bond energies within the density functional tight binding method.

artículo científico publicado en 2015

All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies

article

An efficient approximate algorithm for nonadiabatic molecular dynamics

scientific article published on 01 December 2018

Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies

artículo científico publicado en 2021

Analytical excited state forces for the time-dependent density-functional tight-binding method

artículo científico publicado en 2007

Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering

scientific article published on 16 May 2019

Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene

artículo científico publicado en 2014

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells.

artículo científico publicado en 2015

Efficient emission facilitated by multiple energy level transitions in uniform graphitic carbon nitride films deposited by thermal vapor condensation

artículo científico publicado en 2015

Electron Transport Suppression from Tip-π State Interaction on Si(100)-2 × 1 Surfaces.

artículo científico publicado en 2011

Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

artículo científico publicado en 2020

Electron–phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects

artículo científico publicado en 2008

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

artículo científico publicado en 2022

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

artículo científico publicado en 2016

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach.

artículo científico publicado en 2013

Fragment orbital based description of charge transfer in peptides including backbone orbitals

artículo científico publicado en 2014

Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl)benzene interacting with 2,2',2' '-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method.

artículo científico publicado en 2006

Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities

artículo científico publicado en 2011

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

artículo científico publicado en 2015

Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol

artículo científico publicado en 2007

New Type of Charged Defect in Amorphous Chalcogenides

artículo científico publicado en 2005

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

artículo científico publicado en 2017

Optimal surface functionalization of silicon quantum dots.

artículo científico publicado en 2008

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

artículo científico publicado en 2017

Resonant electron heating and molecular phonon cooling in single C60 junctions.

artículo científico publicado en 2008

SCC-DFTB Parametrization for Boron and Boranes

artículo científico publicado en 2012

Self-Interaction and Strong Correlation in DFTB†

artículo científico publicado en 2007

Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

scientific article published on 30 April 2019

The role of tryptophans in the UV-B absorption of a UVR8 photoreceptor--a computational study

scientific article published on 01 April 2015

Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots

artículo científico publicado en 2007

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

artículo científico publicado en 2017

Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule

scientific article published on 29 November 2018

Lista de obras de Thomas Niehaus

A new efficient method for calculation of Frenkel exciton parameters in molecular aggregates

Accurate hydrogen bond energies within the density functional tight binding method.

All-DFTB Approach to the Parametrization of the System-Bath Hamiltonian Describing Exciton-Vibrational Dynamics of Molecular Assemblies

An efficient approximate algorithm for nonadiabatic molecular dynamics

Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies

Analytical excited state forces for the time-dependent density-functional tight-binding method

Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering

Charge-doping-induced phase transitions in hydrogenated and fluorinated graphene

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Dynamic Characteristics of Aggregation Effects of Organic Dyes in Dye-Sensitized Solar Cells.

Efficient emission facilitated by multiple energy level transitions in uniform graphitic carbon nitride films deposited by thermal vapor condensation

Electron Transport Suppression from Tip-π State Interaction on Si(100)-2 × 1 Surfaces.

Electronic conductance and thermopower of single-molecule junctions of oligo(phenyleneethynylene) derivatives

Electron–phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach.

Fragment orbital based description of charge transfer in peptides including backbone orbitals

Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl)benzene interacting with 2,2',2' '-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method.

Highly Conductive Boron Nanotubes: Transport Properties, Work Functions, and Structural Stabilities

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol

New Type of Charged Defect in Amorphous Chalcogenides

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

Optimal surface functionalization of silicon quantum dots.

Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules

Resonant electron heating and molecular phonon cooling in single C60 junctions.

SCC-DFTB Parametrization for Boron and Boranes

Self-Interaction and Strong Correlation in DFTB†

Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

The role of tryptophans in the UV-B absorption of a UVR8 photoreceptor--a computational study

Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots

Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method

Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule