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

The Journal of chemical physics, 2020-03, Vol.152 (12), p.124101-124101

2020

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Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method

The Journal of chemical physics, 2023-02, Vol.158 (5), p.054103-054103

Niehaus, Thomas A.

2023

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Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon

The Journal of chemical physics, 2022-02, Vol.156 (6), p.064101-064101

2022

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

The Journal of chemical physics, 2015-11, Vol.143 (18), p.184107-184107

2015

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P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States

Molecules (Basel, Switzerland), 2021-06, Vol.26 (11), p.3415

2021

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Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

RSC advances, 2015-01, Vol.5 (78), p.63318-63329

2015

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

Journal of chemical theory and computation, 2018-01, Vol.14 (1), p.115-125

2018

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

Journal of chemical theory and computation, 2017-04, Vol.13 (4), p.1737-1747

2017

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An efficient approximate algorithm for nonadiabatic molecular dynamics

The Journal of chemical physics, 2018-12, Vol.149 (24), p.244117-244117

2018

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

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3008-3020

2019

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Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes

Physical chemistry chemical physics : PCCP, 2022-01, Vol.24 (3), p.1722-1735

2022

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Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation

Chemphyschem, 2015-04, Vol.16 (5), p.954-959

2015

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Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine

The European physical journal. B, Condensed matter physics, 2018-07, Vol.91 (7), p.1-7, Article 152

2018

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

Journal of chemical theory and computation, 2013-11, Vol.9 (11), p.4901-4914

2013

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Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-04, Vol.119 (14), p.3535-3544

2015

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Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

The Journal of chemical physics, 2017-03, Vol.146 (12), p.124104-124104

2017

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Standing flank laparotomy: A cross species comparison

Equine veterinary education, 2018-10, Vol.30 (10), p.536-537

2018

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Medicine and Surgery of Camelids

Niehaus, Andrew J

Fourth edition., 2022

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Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations

Theoretical chemistry accounts, 2021-04, Vol.140 (4), Article 34

Niehaus, Thomas A.

2021

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

The journal of physical chemistry letters, 2018-12, Vol.9 (24), p.6927-6933

2018

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A global investigation of excited state surfaces within time-dependent density-functional response theory

The Journal of chemical physics, 2004-01, Vol.120 (4), p.1674-1692

2004

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Molecular electronic refrigeration against parallel phonon heat leakage channels

Nanoscale, 2022-08, Vol.14 (3), p.113-1111

2022

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Margaret “Meg” Danielson Stroud Alexander, BSN, RN, CPAN

Journal of perianesthesia nursing, 2023-04, Vol.38 (2), p.178-179

Niehaus, Debby A.

2023

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THz to far-infrared spectra of the known crystal polymorphs of phenylalanine

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (9), p.7329-7334

2024

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Range separated functionals in the density functional based tight-binding method: Formalism

physica status solidi (b), 2012-02, Vol.249 (2), p.237-244

2012

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

Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method

Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon

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

P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States

Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory?

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

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

An efficient approximate algorithm for nonadiabatic molecular dynamics

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

Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes

Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation

Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine

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

Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

Standing flank laparotomy: A cross species comparison

Medicine and Surgery of Camelids

Ground-to-excited derivative couplings for the density functional-based tight-binding method: semi-local and long-range corrected formulations

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

A global investigation of excited state surfaces within time-dependent density-functional response theory

Molecular electronic refrigeration against parallel phonon heat leakage channels

Margaret “Meg” Danielson Stroud Alexander, BSN, RN, CPAN

THz to far-infrared spectra of the known crystal polymorphs of phenylalanine

Range separated functionals in the density functional based tight-binding method: Formalism

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