Density‐functional tight binding—an approximate density‐functional theory method
In this paper, we review the foundations of the density‐functional tight‐binding (DFTB)
method. The method is based on the density‐functional theory as formulated by Hohenberg …
method. The method is based on the density‐functional theory as formulated by Hohenberg …
Imogolite nanotubes: stability, electronic, and mechanical properties
The aluminosilicate mineral imogolite is composed of single-walled nanotubes with
stoichiometry of (HO) 3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the …
stoichiometry of (HO) 3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the …
Efficient and reliable numerical integration of exchange-correlation energies and potentials
AM Köster, R Flores-Moreno… - The Journal of chemical …, 2004 - pubs.aip.org
The development of molecular density functional theory DFT methods has considerably
simplified molecular electronic structure calculations. Using the variational fitting of the …
simplified molecular electronic structure calculations. Using the variational fitting of the …
Synthesis and Structure of Quasi-One-Dimensional Niobium Tetrasulfide NbS4
A Poltarak, P Poltarak, A Enyashin, V Komarov… - Inorganic …, 2022 - ACS Publications
The binary niobium sulfide NbS4 was synthesized as a crystalline phase. We showed that
NbS4 can be formed from Nb metal, from defect niobium sulfide Nb1. 14S2, or from some …
NbS4 can be formed from Nb metal, from defect niobium sulfide Nb1. 14S2, or from some …
Subsystem-DFT potential-energy curves for weakly interacting systems
D Schlüns, K Klahr, C Mück-Lichtenfeld… - Physical Chemistry …, 2015 - pubs.rsc.org
Kohn–Sham density-functional theory (DFT) within the local-density approximation (LDA) or
the generalized-gradient approximation (GGA) is known to fail for the correct description of …
the generalized-gradient approximation (GGA) is known to fail for the correct description of …
13C NMR fingerprint characterizes long time‐scale structure of Sc3N@C80 endohedral fullerene
Abstract 13C NMR chemical shifts of Sc3N@ C80 were computed using quantum Born–
Oppenheimer molecular dynamics simulations, followed by DFT‐NMR calculations on a …
Oppenheimer molecular dynamics simulations, followed by DFT‐NMR calculations on a …
Stretching and breaking of monolayer MoS2—an atomistic simulation
We report on the simulation of the nanoindentation process of monolayer MoS 2 using
molecular-dynamics simulations and a density-functional based tight-binding method. A …
molecular-dynamics simulations and a density-functional based tight-binding method. A …
Equilibrium geometries of noncovalently bound intermolecular complexes derived from subsystem formulation of density functional theory
M Dułak, JW Kamiński… - Journal of chemical theory …, 2007 - ACS Publications
The subsystem formulation of density functional theory is used to obtain equilibrium
geometries and interaction energies for a representative set of noncovalently bound …
geometries and interaction energies for a representative set of noncovalently bound …
Importance of the intermolecular pauli repulsion in embedding calculations for molecular properties: The case of excitation energies for a chromophore in hydrogen …
G Fradelos, TA Wesołowski - The Journal of Physical Chemistry A, 2011 - ACS Publications
In embedding methods such as those labeled commonly as QM/MM, the embedding
operator is frequently approximated by the electrostatic potential generated by nuclei and …
operator is frequently approximated by the electrostatic potential generated by nuclei and …
29Si NMR chemical shifts of silane derivatives
C Corminbœuf, T Heine, J Weber - Chemical physics letters, 2002 - Elsevier
Geometries and 29Si NMR chemical shifts are calculated for silanes SinH2n+ 2, n= 1,…, 5,
methylsilanes SiHnMe4− n, methoxysilanes SiHn (OMe) 4− n, and methylmethoxysilanes …
methylsilanes SiHnMe4− n, methoxysilanes SiHn (OMe) 4− n, and methylmethoxysilanes …