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The Journal of Physical Chemistry Letters
|
April 6, 2026
Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory
T A Niehaus
The Journal of Chemical Physics
|
February 16, 2022
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
D Bissuel, T Albaret, T A Niehaus
The Journal of Chemical Physics
|
November 17, 2015
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
V Lutsker, B Aradi, T A Niehaus
The Journal of Physical Chemistry. A
|
March 13, 2015
Accurate hydrogen bond energies within the density functional tight binding method
A Domínguez, T A Niehaus, T Frauenheim
Journal of Computational Chemistry
|
June 15, 2007
Analytical excited state forces for the time-dependent density-functional tight-binding method
D Heringer, T A Niehaus, M Wanko, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 26, 2016
Stacking dependence of carrier transport properties in multilayered black phosphorous
A Sengupta, M Audiffred, T Heine, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
A Domínguez, B Aradi, T Frauenheim, et al.
Physical Review Letters
|
March 24, 2005
New type of charged defect in amorphous chalcogenides
S I Simdyankin, T A Niehaus, G Natarajan, et al.
The Journal of Chemical Physics
|
July 23, 2004
A global investigation of excited state surfaces within time-dependent density-functional response theory
M Wanko, M Garavelli, F Bernardi, et al.
Journal of Chemical Theory and Computation
|
December 4, 2015
Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots
Q S Li, R Q Zhang, T A Niehaus, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 17) with videos related to
Sort By:
Page
of 2
The Journal of Physical Chemistry Letters
|
April 6, 2026
Rigorous Excited-State Entropy in Finite-Temperature Time-Dependent Density Functional Theory
T A Niehaus
The Journal of Chemical Physics
|
February 16, 2022
Critical assessment of machine-learned repulsive potentials for the density functional based tight-binding method: A case study for pure silicon
D Bissuel, T Albaret, T A Niehaus
The Journal of Chemical Physics
|
November 17, 2015
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
V Lutsker, B Aradi, T A Niehaus
The Journal of Physical Chemistry. A
|
March 13, 2015
Accurate hydrogen bond energies within the density functional tight binding method
A Domínguez, T A Niehaus, T Frauenheim
Journal of Computational Chemistry
|
June 15, 2007
Analytical excited state forces for the time-dependent density-functional tight-binding method
D Heringer, T A Niehaus, M Wanko, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
January 26, 2016
Stacking dependence of carrier transport properties in multilayered black phosphorous
A Sengupta, M Audiffred, T Heine, et al.
Journal of Chemical Theory and Computation
|
November 20, 2015
Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
A Domínguez, B Aradi, T Frauenheim, et al.
Physical Review Letters
|
March 24, 2005
New type of charged defect in amorphous chalcogenides
S I Simdyankin, T A Niehaus, G Natarajan, et al.
The Journal of Chemical Physics
|
July 23, 2004
A global investigation of excited state surfaces within time-dependent density-functional response theory
M Wanko, M Garavelli, F Bernardi, et al.
Journal of Chemical Theory and Computation
|
December 4, 2015
Theoretical Studies on Optical and Electronic Properties of Propionic-Acid-Terminated Silicon Quantum Dots
Q S Li, R Q Zhang, T A Niehaus, et al.
Page
of 2