Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).
about
Comprehensive theoretical study of all 1812 C60 isomers.Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules.A general intermolecular force field based on tight-binding quantum chemical calculations.The Fractional Occupation Number Weighted Density as a Versatile Analysis Tool for Molecules with a Complicated Electronic Structure.Extension of the D3 dispersion coefficient model.Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework.An Octanuclear Metallosupramolecular Cage Designed To Exhibit Spin-Crossover Behavior.
P2860
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P2860
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).
description
2016 nî lūn-bûn
@nan
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
2016年论文
@zh
2016年论文
@zh-cn
name
Ultra-fast computation of elec ...... coff approximation (sTDA-xTB).
@en
Ultra-fast computation of elec ...... ied Tamm-Dancoff approximation
@nl
type
label
Ultra-fast computation of elec ...... coff approximation (sTDA-xTB).
@en
Ultra-fast computation of elec ...... ied Tamm-Dancoff approximation
@nl
prefLabel
Ultra-fast computation of elec ...... coff approximation (sTDA-xTB).
@en
Ultra-fast computation of elec ...... ied Tamm-Dancoff approximation
@nl
P2860
P356
P1476
Ultra-fast computation of elec ...... ncoff approximation (sTDA-xTB)
@en
P2093
Stefan Grimme
P2860
P304
P356
10.1063/1.4959605
P407
P577
2016-08-01T00:00:00Z