The interpretation of XPS spectra: Insights into materials properties
We review basic and advanced concepts needed for the correct analysis of XPS features.
We place these concepts on rigorous foundations and explore their physical and chemical …
We place these concepts on rigorous foundations and explore their physical and chemical …
Comparison of DFT methods for molecular orbital eigenvalue calculations
We report how closely the Kohn− Sham highest occupied molecular orbital (HOMO) and
lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory …
lowest unoccupied molecular orbital (LUMO) eigenvalues of 11 density functional theory …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
The fundamental and optical gaps of relevant molecular systems are of primary importance
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …
for organic-based photovoltaics. Unfortunately, whereas optical gaps are accessible with …
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
Hybrid quantum mechanical–molecular mechanical (QM/MM) simulations are widely used in
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …
studies of enzymatic catalysis. Until recently, it has been cost prohibitive to determine the …
A new equation for calculation of chemical hardness of groups and molecules
Chemical hardness is considered to be a useful theoretical descriptor in many experimental
and theoretical studies and this concept has several important applications in chemistry. In …
and theoretical studies and this concept has several important applications in chemistry. In …
Quantifying charge transfer energies at donor–acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods
Charge transfer states around the donor–acceptor interface in an organic solar cell
determine the device performance in terms of the open circuit voltage. In the present work …
determine the device performance in terms of the open circuit voltage. In the present work …
Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5, 6-dihydrobenzo [h] …
In this present work, the target compound, 2-amino-4-(4-nitrophenyl)− 5, 6-dihydrobenzo [h]
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1 H-NMR, 13 C …
Improving the global electrophilicity index (GEI) as a measure of Lewis acidity
The global electrophilicity index (GEI) has been further explored as a general and base-free
metric for Lewis acidity. A number of computational methods, including post-Hartree–Fock …
metric for Lewis acidity. A number of computational methods, including post-Hartree–Fock …
Alkali metals decorated silicon clusters (SinMn, n= 6, 10; M= Li, Na) as potential hydrogen storage materials: A DFT study
In this article, we have studied hydrogen storage properties of alkali-metal decorated silicon
clusters (Si n M n, n= 6, 10; M= Li, Na) using density functional theory (DFT). The electronic …
clusters (Si n M n, n= 6, 10; M= Li, Na) using density functional theory (DFT). The electronic …