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List of works by Thomas Niehaus

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

scientific article published on 01 May 2014

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

scientific article published on 31 March 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

scientific article published on 09 March 2021

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

scientific article (publication date: December 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

scientific article published on 20 August 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.

scientific article published on 22 September 2015

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

scientific article

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

scientific article published on 10 January 2011

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

scientific article published on 09 September 2020

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

scientific article published on 30 June 2008

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

correction of a scholarly article

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

scientific article

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

scientific article published on 31 October 2013

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

scientific article published on 11 April 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.

scientific article published in October 2006

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

scientific article published on 5 May 2011

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

scientific article published on November 2015

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

scientific article

New Type of Charged Defect in Amorphous Chalcogenides

scientific article published on 2 March 2005

Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping

scientific article published on 15 November 2017

Optimal surface functionalization of silicon quantum dots.

scientific article

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

scientific article published on 12 December 2017

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

scientific article published on 2 April 2008

SCC-DFTB Parametrization for Boron and Boranes

scientific article published on 16 February 2012

Self-Interaction and Strong Correlation in DFTB†

scientific article published in July 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

scientific article published on 9 June 2007

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

scientific article

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

scientific article published on 29 November 2018

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