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The Journal of Chemical Physics
|
February 8, 2023
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
Thomas A Niehaus
The Journal of Chemical Physics
|
January 26, 2007
Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol
Thomas A Niehaus
Journal of Nanoscience and Nanotechnology
|
July 2, 2020
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Seung Mi Lee, Thomas A Niehaus
The Journal of Chemical Physics
|
January 3, 2019
An efficient approximate algorithm for nonadiabatic molecular dynamics
Kota Hanasaki, Manabu Kanno, Thomas A Niehaus, et al.
Journal of Chemical Theory and Computation
|
May 1, 2025
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
Gautam D Stroscio, Cong Huy Pham, Thomas A Niehaus, et al.
Nanoscale
|
July 21, 2022
Molecular electronic refrigeration against parallel phonon heat leakage channels
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, et al.
Molecules (Basel, Switzerland)
|
July 2, 2021
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
Thomas Hofbeck, Thomas A Niehaus, Michel Fleck, et al.
The Journal of Chemical Physics
|
August 24, 2018
New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si <sub></sub> , <i>n</i> = 8-80
Shima Heydariyan, Mohammad Reza Nouri, Mojtaba Alaei, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 14, 2024
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine
Thomas A Niehaus, Emilien Prost, Vincent Loriot, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
July 2, 2019
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
Thomas A Niehaus, Sigismund T A G Melissen, Balint Aradi, et al.
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Search research articles
Search
Showing results (1-10 of 24) with videos related to
Sort By:
Page
of 3
The Journal of Chemical Physics
|
February 8, 2023
Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method
Thomas A Niehaus
The Journal of Chemical Physics
|
January 26, 2007
Mechanism of hydrogen bond assisted cis-trans isomerization in the excited state of 2-naphthol
Thomas A Niehaus
Journal of Nanoscience and Nanotechnology
|
July 2, 2020
Simulation of Structural Evolution Using Time-Dependent Density-Functional Based Tight-Binding Method
Seung Mi Lee, Thomas A Niehaus
The Journal of Chemical Physics
|
January 3, 2019
An efficient approximate algorithm for nonadiabatic molecular dynamics
Kota Hanasaki, Manabu Kanno, Thomas A Niehaus, et al.
Journal of Chemical Theory and Computation
|
May 1, 2025
An Accurate, Affordable Density Functional Tight-Binding Model for Excited State Hydrocarbon Polymer Molecular Dynamics
Gautam D Stroscio, Cong Huy Pham, Thomas A Niehaus, et al.
Nanoscale
|
July 21, 2022
Molecular electronic refrigeration against parallel phonon heat leakage channels
Fatemeh Tabatabaei, Samy Merabia, Bernd Gotsmann, et al.
Molecules (Basel, Switzerland)
|
July 2, 2021
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
Thomas Hofbeck, Thomas A Niehaus, Michel Fleck, et al.
The Journal of Chemical Physics
|
August 24, 2018
New candidates for the global minimum of medium-sized silicon clusters: A hybrid DFTB/DFT genetic algorithm applied to Si <sub></sub> , <i>n</i> = 8-80
Shima Heydariyan, Mohammad Reza Nouri, Mojtaba Alaei, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 14, 2024
THz to far-infrared spectra of the known crystal polymorphs of phenylalanine
Thomas A Niehaus, Emilien Prost, Vincent Loriot, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
July 2, 2019
Towards a simplified description of thermoelectric materials: accuracy of approximate density functional theory for phonon dispersions
Thomas A Niehaus, Sigismund T A G Melissen, Balint Aradi, et al.
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of 3