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The Journal of Chemical Physics
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June 8, 2023
Analytical excited state gradients for time-dependent density functional theory plus tight binding (TDDFT + TB)
Shana Havenridge, Robert Rüger, Christine M Aikens
Journal of Chemical Information and Modeling
|
May 13, 2021
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström, et al.
The Journal of Chemical Physics
|
May 16, 2016
Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
Robert Rüger, Erik van Lenthe, Thomas Heine, et al.
The Journal of Chemical Physics
|
November 17, 2016
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding
Robert Rüger, Erik van Lenthe, You Lu, et al.
Journal of Chemical Theory and Computation
|
June 9, 2017
Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding
Robert Rüger, Erik van Lenthe, You Lu, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 15, 2017
Zn<sup>2+</sup> -Ion Sensing by Fluorescent Schiff Base Calix[4]arene Macrocycles
Steve Ullmann, René Schnorr, Marcel Handke, et al.
Angewandte Chemie (International Ed. in English)
|
September 8, 2016
Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20 K
Stefan Friedländer, Jinxuan Liu, Matt Addicoat, et al.
The Journal of Chemical Physics
|
April 22, 2025
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F Aguirre, Nick D Austin, et al.
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of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
June 8, 2023
Analytical excited state gradients for time-dependent density functional theory plus tight binding (TDDFT + TB)
Shana Havenridge, Robert Rüger, Christine M Aikens
Journal of Chemical Information and Modeling
|
May 13, 2021
ParAMS: Parameter Optimization for Atomistic and Molecular Simulations
Leonid Komissarov, Robert Rüger, Matti Hellström, et al.
The Journal of Chemical Physics
|
May 16, 2016
Tight-binding approximations to time-dependent density functional theory - A fast approach for the calculation of electronically excited states
Robert Rüger, Erik van Lenthe, Thomas Heine, et al.
The Journal of Chemical Physics
|
November 17, 2016
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Efficient calculation of electronic absorption spectra by means of intensity-selected time-dependent density functional tight binding
Robert Rüger, Erik van Lenthe, You Lu, et al.
Journal of Chemical Theory and Computation
|
June 9, 2017
Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding
Robert Rüger, Erik van Lenthe, You Lu, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
February 15, 2017
Zn<sup>2+</sup> -Ion Sensing by Fluorescent Schiff Base Calix[4]arene Macrocycles
Steve Ullmann, René Schnorr, Marcel Handke, et al.
Angewandte Chemie (International Ed. in English)
|
September 8, 2016
Linear Chains of Magnetic Ions Stacked with Variable Distance: Ferromagnetic Ordering with a Curie Temperature above 20 K
Stefan Friedländer, Jinxuan Liu, Matt Addicoat, et al.
The Journal of Chemical Physics
|
April 22, 2025
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F Aguirre, Nick D Austin, et al.
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of 1